FermiLib v0.1

DOE Office of Scientific and Technical Information (OSTI.GOV)

MCCLEAN, JARROD; HANER, THOMAS; STEIGER, DAMIAN

FermiLib is an open source software package designed to facilitate the development and testing of algorithms for simulations of fermionic systems on quantum computers. Fermionic simulations represent an important application of early quantum devices with a lot of potential high value targets, such as quantum chemistry for the development of new catalysts. This software strives to provide a link between the required domain expertise in specific fermionic applications and quantum computing to enable more users to directly interface with, and develop for, these applications. It is an extensible Python library designed to interface with the high performance quantum simulator, ProjectQ,more » as well as application specific software such as PSI4 from the domain of quantum chemistry. Such software is key to enabling effective user facilities in quantum computation research.« less

Enabling drug discovery project decisions with integrated computational chemistry and informatics

NASA Astrophysics Data System (ADS)

Tsui, Vickie; Ortwine, Daniel F.; Blaney, Jeffrey M.

2017-03-01

Computational chemistry/informatics scientists and software engineers in Genentech Small Molecule Drug Discovery collaborate with experimental scientists in a therapeutic project-centric environment. Our mission is to enable and improve pre-clinical drug discovery design and decisions. Our goal is to deliver timely data, analysis, and modeling to our therapeutic project teams using best-in-class software tools. We describe our strategy, the organization of our group, and our approaches to reach this goal. We conclude with a summary of the interdisciplinary skills required for computational scientists and recommendations for their training.

Computer Simulations of Quantum Theory of Hydrogen Atom for Natural Science Education Students in a Virtual Lab

ERIC Educational Resources Information Center

Singh, Gurmukh

2012-01-01

The present article is primarily targeted for the advanced college/university undergraduate students of chemistry/physics education, computational physics/chemistry, and computer science. The most recent software system such as MS Visual Studio .NET version 2010 is employed to perform computer simulations for modeling Bohr's quantum theory of…

Networked Instructional Chemistry: Using Technology To Teach Chemistry

NASA Astrophysics Data System (ADS)

Smith, Stanley; Stovall, Iris

1996-10-01

Networked multimedia microcomputers provide new ways to help students learn chemistry and to help instructors manage the learning environment. This technology is used to replace some traditional laboratory work, collect on-line experimental data, enhance lectures and quiz sections with multimedia presentations, provide prelaboratory training for beginning nonchemistry- major organic laboratory, provide electronic homework for organic chemistry students, give graduate students access to real NMR data for analysis, and provide access to molecular modeling tools. The integration of all of these activities into an active learning environment is made possible by a client-server network of hundreds of computers. This requires not only instructional software but also classroom and course management software, computers, networking, and room management. Combining computer-based work with traditional course material is made possible with software management tools that allow the instructor to monitor the progress of each student and make available an on-line gradebook so students can see their grades and class standing. This client-server based system extends the capabilities of the earlier mainframe-based PLATO system, which was used for instructional computing. This paper outlines the components of a technology center used to support over 5,000 students per semester.

Construction of a robust, large-scale, collaborative database for raw data in computational chemistry: the Collaborative Chemistry Database Tool (CCDBT).

PubMed

Chen, Mingyang; Stott, Amanda C; Li, Shenggang; Dixon, David A

2012-04-01

A robust metadata database called the Collaborative Chemistry Database Tool (CCDBT) for massive amounts of computational chemistry raw data has been designed and implemented. It performs data synchronization and simultaneously extracts the metadata. Computational chemistry data in various formats from different computing sources, software packages, and users can be parsed into uniform metadata for storage in a MySQL database. Parsing is performed by a parsing pyramid, including parsers written for different levels of data types and sets created by the parser loader after loading parser engines and configurations. Copyright © 2011 Elsevier Inc. All rights reserved.

The Development of Computational Thinking in a High School Chemistry Course

ERIC Educational Resources Information Center

Matsumoto, Paul S.; Cao, Jiankang

2017-01-01

Computational thinking is a component of the Science and Engineering Practices in the Next Generation Science Standards, which were adopted by some states. We describe the activities in a high school chemistry course that may develop students' computational thinking skills by primarily using Excel, a widely available spreadsheet software. These…

Reviews, Software.

ERIC Educational Resources Information Center

Science Teacher, 1988

1988-01-01

Reviews two computer software packages for use in physical science, physics, and chemistry classes. Includes "Physics of Model Rocketry" for Apple II, and "Black Box" for Apple II and IBM compatible computers. "Black Box" is designed to help students understand the concept of indirect evidence. (CW)

Software and resources for computational medicinal chemistry

PubMed Central

Liao, Chenzhong; Sitzmann, Markus; Pugliese, Angelo; Nicklaus, Marc C

2011-01-01

Computer-aided drug design plays a vital role in drug discovery and development and has become an indispensable tool in the pharmaceutical industry. Computational medicinal chemists can take advantage of all kinds of software and resources in the computer-aided drug design field for the purposes of discovering and optimizing biologically active compounds. This article reviews software and other resources related to computer-aided drug design approaches, putting particular emphasis on structure-based drug design, ligand-based drug design, chemical databases and chemoinformatics tools. PMID:21707404

The semantics of Chemical Markup Language (CML) for computational chemistry : CompChem.

PubMed

Phadungsukanan, Weerapong; Kraft, Markus; Townsend, Joe A; Murray-Rust, Peter

2012-08-07

: This paper introduces a subdomain chemistry format for storing computational chemistry data called CompChem. It has been developed based on the design, concepts and methodologies of Chemical Markup Language (CML) by adding computational chemistry semantics on top of the CML Schema. The format allows a wide range of ab initio quantum chemistry calculations of individual molecules to be stored. These calculations include, for example, single point energy calculation, molecular geometry optimization, and vibrational frequency analysis. The paper also describes the supporting infrastructure, such as processing software, dictionaries, validation tools and database repositories. In addition, some of the challenges and difficulties in developing common computational chemistry dictionaries are discussed. The uses of CompChem are illustrated by two practical applications.

The semantics of Chemical Markup Language (CML) for computational chemistry : CompChem

PubMed Central

2012-01-01

This paper introduces a subdomain chemistry format for storing computational chemistry data called CompChem. It has been developed based on the design, concepts and methodologies of Chemical Markup Language (CML) by adding computational chemistry semantics on top of the CML Schema. The format allows a wide range of ab initio quantum chemistry calculations of individual molecules to be stored. These calculations include, for example, single point energy calculation, molecular geometry optimization, and vibrational frequency analysis. The paper also describes the supporting infrastructure, such as processing software, dictionaries, validation tools and database repositories. In addition, some of the challenges and difficulties in developing common computational chemistry dictionaries are discussed. The uses of CompChem are illustrated by two practical applications. PMID:22870956

Applied Computational Chemistry for the Blind and Visually Impaired

ERIC Educational Resources Information Center

Wedler, Henry B.; Cohen, Sarah R.; Davis, Rebecca L.; Harrison, Jason G.; Siebert, Matthew R.; Willenbring, Dan; Hamann, Christian S.; Shaw, Jared T.; Tantillo, Dean J.

2012-01-01

We describe accommodations that we have made to our applied computational-theoretical chemistry laboratory to provide access for blind and visually impaired students interested in independent investigation of structure-function relationships. Our approach utilizes tactile drawings, molecular model kits, existing software, Bash and Perl scripts…

The need for scientific software engineering in the pharmaceutical industry

NASA Astrophysics Data System (ADS)

Luty, Brock; Rose, Peter W.

2017-03-01

Scientific software engineering is a distinct discipline from both computational chemistry project support and research informatics. A scientific software engineer not only has a deep understanding of the science of drug discovery but also the desire, skills and time to apply good software engineering practices. A good team of scientific software engineers can create a software foundation that is maintainable, validated and robust. If done correctly, this foundation enable the organization to investigate new and novel computational ideas with a very high level of efficiency.

The need for scientific software engineering in the pharmaceutical industry.

PubMed

Luty, Brock; Rose, Peter W

2017-03-01

Scientific software engineering is a distinct discipline from both computational chemistry project support and research informatics. A scientific software engineer not only has a deep understanding of the science of drug discovery but also the desire, skills and time to apply good software engineering practices. A good team of scientific software engineers can create a software foundation that is maintainable, validated and robust. If done correctly, this foundation enable the organization to investigate new and novel computational ideas with a very high level of efficiency.

Development of high performance scientific components for interoperability of computing packages

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gulabani, Teena Pratap

2008-01-01

Three major high performance quantum chemistry computational packages, NWChem, GAMESS and MPQC have been developed by different research efforts following different design patterns. The goal is to achieve interoperability among these packages by overcoming the challenges caused by the different communication patterns and software design of each of these packages. A chemistry algorithm is hard to develop as well as being a time consuming process; integration of large quantum chemistry packages will allow resource sharing and thus avoid reinvention of the wheel. Creating connections between these incompatible packages is the major motivation of the proposed work. This interoperability is achievedmore » by bringing the benefits of Component Based Software Engineering through a plug-and-play component framework called Common Component Architecture (CCA). In this thesis, I present a strategy and process used for interfacing two widely used and important computational chemistry methodologies: Quantum Mechanics and Molecular Mechanics. To show the feasibility of the proposed approach the Tuning and Analysis Utility (TAU) has been coupled with NWChem code and its CCA components. Results show that the overhead is negligible when compared to the ease and potential of organizing and coping with large-scale software applications.« less

Component-based integration of chemistry and optimization software.

PubMed

Kenny, Joseph P; Benson, Steven J; Alexeev, Yuri; Sarich, Jason; Janssen, Curtis L; McInnes, Lois Curfman; Krishnan, Manojkumar; Nieplocha, Jarek; Jurrus, Elizabeth; Fahlstrom, Carl; Windus, Theresa L

2004-11-15

Typical scientific software designs make rigid assumptions regarding programming language and data structures, frustrating software interoperability and scientific collaboration. Component-based software engineering is an emerging approach to managing the increasing complexity of scientific software. Component technology facilitates code interoperability and reuse. Through the adoption of methodology and tools developed by the Common Component Architecture Forum, we have developed a component architecture for molecular structure optimization. Using the NWChem and Massively Parallel Quantum Chemistry packages, we have produced chemistry components that provide capacity for energy and energy derivative evaluation. We have constructed geometry optimization applications by integrating the Toolkit for Advanced Optimization, Portable Extensible Toolkit for Scientific Computation, and Global Arrays packages, which provide optimization and linear algebra capabilities. We present a brief overview of the component development process and a description of abstract interfaces for chemical optimizations. The components conforming to these abstract interfaces allow the construction of applications using different chemistry and mathematics packages interchangeably. Initial numerical results for the component software demonstrate good performance, and highlight potential research enabled by this platform.

Use of Doceri Software for iPad in Online Delivery of Chemistry Content

ERIC Educational Resources Information Center

Silverberg, Lee J.; Tierney, John; Bodek, Matthew J.

2014-01-01

Doceri software for iPad is useful for both synchronous online and asynchronous online delivery of chemistry course content. Using the Doceri wireless connection between the iPad and a personal computer that is running Adobe Connect, online synchronous instruction can be accomplished in which drawings can be completed by hand on the iPad. For…

Software Applications on the Peregrine System | High-Performance Computing

Science.gov Websites

programming and optimization. Gaussian Chemistry Program for calculating molecular electronic structure and Materials Science Open-source classical molecular dynamics program designed for massively parallel systems framework Q-Chem Chemistry ab initio quantum chemistry package for predictin molecular structures

Probing Student Teachers' Subject Content Knowledge in Chemistry: Case Studies Using Dynamic Computer Models

ERIC Educational Resources Information Center

Toplis, Rob

2008-01-01

This paper reports case study research into the knowledge and understanding of chemistry for six secondary science student teachers. It combines innovative student-generated computer animations, using "ChemSense" software, with interviews to probe understanding of four common chemical processes used in the secondary school curriculum. Findings…

Using Computational Chemistry Activities to Promote Learning and Retention in a Secondary School General Chemistry Setting

ERIC Educational Resources Information Center

Ochterski, Joseph W.

2014-01-01

This article describes the results of using state-of-the-art, research-quality software as a learning tool in a general chemistry secondary school classroom setting. I present three activities designed to introduce fundamental chemical concepts regarding molecular shape and atomic orbitals to students with little background in chemistry, such as…

MathBrowser: Web-Enabled Mathematical Software with Application to the Chemistry Curriculum, v 1.0

NASA Astrophysics Data System (ADS)

Goldsmith, Jack G.

1997-10-01

MathSoft: Cambridge, MA, 1996; free via ftp from www.mathsoft.com. The movement to provide computer-based applications in chemistry has come to focus on three main areas: software aimed at specific applications (drawing, simulation, data analysis, etc.), multimedia applications designed to assist in the presentation of conceptual information, and packages to be used in conjunction with a particular textbook at a specific point in the chemistry curriculum. The result is a situation where no single software package devoted to problem solving can be used across a large segment of the curriculum. Adoption of World Wide Web (WWW) technology by a manufacturer of mathematical software, however, has produced software that provides an attractive means of providing a problem-solving resource to students in courses from freshman through senior level.

Reviews: Software.

ERIC Educational Resources Information Center

Mackenzie, Norma N.; And Others

1988-01-01

Reviews four computer software packages including: "The Physical Science Series: Sound" which demonstrates making waves, speed of sound, doppler effect, and human hearing; "Andromeda" depicting celestial motions in any direction; "Biology Quiz: Humans" covering chemistry, cells, viruses, and human biology; and…

The Computer Revolution and Physical Chemistry.

ERIC Educational Resources Information Center

O'Brien, James F.

1989-01-01

Describes laboratory-oriented software programs that are short, time-saving, eliminate computational errors, and not found in public domain courseware. Program availability for IBM and Apple microcomputers is included. (RT)

Journal of Chemical Education: Software.

ERIC Educational Resources Information Center

Journal of Chemical Education, 1988

1988-01-01

Describes a chemistry software program that emulates a modern binary gradient HPLC system with reversed phase column behavior. Allows for solvent selection, adjustment of gradient program, column selection, detectory selection, handling of computer sample data, and sample preparation. (MVL)

Computer Series, 78.

ERIC Educational Resources Information Center

Moore, John W., Ed.

1986-01-01

Presents six brief articles dealing with the use of computers in teaching various topics in chemistry. Describes hardware and software applications which relate to protein graphics, computer simulated metabolism, interfaces between microcomputers and measurement devices, courseware available for spectrophotometers, and the calculation of elemental…

Chemistry Modeling for Aerothermodynamics and TPS

NASA Technical Reports Server (NTRS)

Wang, Dunyou; Stallcop, James R.; Dateo, Christopher e.; Schwenke, David W.; Halicioglu, Timur; Huo, winifred M.

2005-01-01

Recent advances in supercomputers and highly scalable quantum chemistry software render computational chemistry methods a viable means of providing chemistry data for aerothermal analysis at a specific level of confidence. Four examples of first principles quantum chemistry calculations will be presented. Study of the highly nonequilibrium rotational distribution of a nitrogen molecule from the exchange reaction N + N2 illustrates how chemical reactions can influence rotational distribution. The reaction C2H + H2 is one example of a radical reaction that occurs during hypersonic entry into an atmosphere containing methane. A study of the etching of a Si surface illustrates our approach to surface reactions. A recently developed web accessible database and software tool (DDD) that provides the radiation profile of diatomic molecules is also described.

Chemistry Modeling for Aerothermodynamics and TPS

NASA Technical Reports Server (NTRS)

Wang, Dun-You; Stallcop, James R.; Dateo, Christopher E.; Schwenke, David W.; Haliciogiu, Timur; Huo, Winifred

2004-01-01

Recent advances in supercomputers and highly scalable quantum chemistry software render computational chemistry methods a viable means of providing chemistry data for aerothermal analysis at a specific level of confidence. Four examples of first principles quantum chemistry calculations will be presented. The study of the highly nonequilibrium rotational distribution of nitrogen molecule from the exchange reaction N + N2 illustrates how chemical reactions can influence the rotational distribution. The reaction C2H + H2 is one example of a radical reaction that occurs during hypersonic entry into a methane containing atmosphere. A study of the etching of Si surface illustrates our approach to surface reactions. A recently developed web accessible database and software tool (DDD) that provides the radiation profile of diatomic molecules is also described.

Advanced Chemistry Collection, 2nd Edition

NASA Astrophysics Data System (ADS)

2001-11-01

Software requirements are given in Table 3. Some programs have additional special requirements. Please see the individual program abstracts at JCE Online or the documentation included on the CD-ROM for more specific information. Table 3. General software requirements for the Advanced Chemistry Collection.

Literature Cited

1. General Chemistry Collection, 5th ed.; J. Chem. Educ. Software, 2001, SP16.
2. Advanced Chemistry Collection; J. Chem. Educ. Software, 2001, SP28.

Prospectus 1999

NASA Astrophysics Data System (ADS)

Holmes, Jon L.; Gettys, Nancy S.

1999-01-01

We begin 1999 with a message to all Journal subscribers about our plans for JCE Software and what you will be seeing in this column as the year progresses. Series News JCE Software will continue to publish individual programs, one to an issue as they become ready for distribution. The old Series B, C, and D designations no longer exist. Regular Issue numbers for 1999 will start with 99, and end with M for Mac OS, W for Windows, or MW for programs that will run under both the Mac OS and Windows. Windows programs will be compatible with Windows 95/98 and may or may not be compatible with Windows 3.1. Special Issues, such as CD-ROMs and videotapes will continue to be designated with SP followed by a number. Publication Plans for 1999 Periodic Table Live! Second Edition Periodic Table Live! Second Edition is a new version of one of JCE Software's most popular publications. The best features of Illustrated Periodic Table (1) for Windows and Chemistry Navigator (2) for Mac OS are combined in a new HTML-based, multimedia presentation format. Together with the video from Periodic Table Videodisc (3), digitized to take advantage of new features available in QuickTime 3 (4), the new Periodic Table Live! will be easy to use with complete features available to both Windows and Mac OS user. Chemistry Comes Alive! The Chemistry Comes Alive! (CCA!) series continues in 1999 with CD-ROMs for Mac OS and Windows. Like the first two volumes (5,6), new CDs will contain video and animations of chemical reactions, including clips from our videodiscs ChemDemos (7), ChemDemos II (8), and Titration Techniques (9). Other clips are new, available for the first time in Chemistry Comes Alive! New CCA! CDs will be made available in two varieties for individual users, one to take advantage of the high-quality video that can be displayed by new, faster computers, and another that will play well on older, slower models. In addition, a third variation for network licensing will include video optimized for delivery via the World Wide Web. If all goes according to plan, two new CCA! volumes will be announced in 1999, and CCA! 1 and CCA! 2 will be updated to take advantage of the latest digital video technology. Chem Pages Chem Pages, Laboratory Techniques, was developed by the New Traditions Curriculum Project at the University of Wisconsin-Madison. It is an HTML-based CD-ROM for Mac OS and Windows that contains lessons and tutorials to prepare introductory chemistry students to work in the laboratory. It includes text, photographs, computer graphics, animations, digital video, and voice narration to introduce students to the laboratory equipment and procedures. Regular Issues Programs that have been accepted for publication as Regular Issues in 1999 include a gas chromatography simulation for Windows 95 by Bruce Armitage, a collection of lessons on torsional rotation for organic chemistry students by Ronald Starkey, and a tutorial on pericyclic reactions, also for organic chemistry, by Albert Lee, C. T. So, and C. L. Chan. We have had many recent submissions and submissions of work in progress. In 1999 we will work with the authors and our peer-reviewers to complete and publish these submissions. Submissions include Multimedia Problems for General Chemistry by David Whisnant, lessons on point groups and crystallography by Margaret Kastner, et al., a mass spectrum simulator by Stephen W. Bigger and Robert A. Craig, a tutorial for introductory chemistry on determining the pH of very dilute acid and base solutions by Paul Mihas and George Papageorgiou, and many others. Also under development by the JCE Software staff are The General Chemistry Collection (instructor's edition) CD-ROM along with an updated student edition. An Invitation In collaboration with JCE Online we plan to make available in 1999 support files for JCE Software. These will include not only troubleshooting tips and technical support notes, but also supporting information such as lessons, specific assignments, and activities using JCE Software publications submitted by users. All JCE Software users are invited to contribute to this area. Get in touch with JCE Software and let us know how you are using our materials so that we can share your ideas with others! Although the word software is in our name, many of our publications are not traditional software. We also publish video on videotape, videodisc, and CD-ROM and electronic documents (Mathcad and Mathematica, spreadsheet files and macros, HTML documents, and PowerPoint presentations). Most chemistry instructors who use a computer in their teaching have created or considered creating one or more of these for their classes. If you have an original computer presentation, electronic document, animation, video, or any other item that is not printed text it is probably an appropriate submission for JCE Software. By publishing your work in any branch of the Journal of Chemical Education, you will share your efforts with chemistry instructors and students all over the world and get professional recognition for your achievements. Literature Cited 1. Schatz, P. F.; Moore, J. W.; Holmes, J. L. Illustrated Periodic Table; J. Chem. Educ. Software 1995, 2D2. 2. Kotz. J. C.; Young, S. Chemistry Navigator; J. Chem. Educ. Software 1995, 6C2. 3. Banks, A. Periodic Table Videodisc, 2nd ed.; J. Chem. Educ. Software 1996, SP1. 4. QuickTime 3.0, Apple Computer, Inc.: 1 Infinite Loop, Cupertino, CA 95014-2084. 5. Jacobsen, J. J.; Moore, J. W. Chemistry Comes Alive!, Volume 1; J. Chem. Educ. Software 1997, SP 18. 6. Jacobsen, J. J.; Moore, J. W. Chemistry Comes Alive!, Volume 2; Chem. Educ. Software 1998, SP 21. 7. Moore, J. W.; Jacobsen, J. J.; Hunsberger, L. R.; Gammon, S. D.; Jetzer, K. H.; Zimmerman, J. ChemDemos Videodisc; J. Chem. Educ. Software 1994, SP 8. 8. Moore, J. W.; Jacobsen, J. J.; Jetzer, K. H.; Gilbert, G.; Mattes, F.; Phillips, D.; Lisensky, G.; Zweerink, G. ChemDemos II; J. Chem. Educ. Software 1996, SP 14. 9. Jacobsen, J. J.; Jetzer, K. H.; Patani, N.; Zimmerman, J. Titration Techniques Videodisc; J. Chem. Educ. Software 1995, SP 9. JCE Software CD-ROMs In addition to more than 100 traditional computer programs and videodiscs, JCE Software has published nine CD-ROMs and four videotapes. Recently published CDs now available include:

• JCE CD 98
• Solid State Resources, 2nd Edition
• General Chemistry Collection, 2nd Edition (Student Edition)
• Chemistry Comes Alive!, Volumes 1 and 2
• Flying over Atoms

Parallel-Processing Test Bed For Simulation Software

NASA Technical Reports Server (NTRS)

Blech, Richard; Cole, Gary; Townsend, Scott

1996-01-01

Second-generation Hypercluster computing system is multiprocessor test bed for research on parallel algorithms for simulation in fluid dynamics, electromagnetics, chemistry, and other fields with large computational requirements but relatively low input/output requirements. Built from standard, off-shelf hardware readily upgraded as improved technology becomes available. System used for experiments with such parallel-processing concepts as message-passing algorithms, debugging software tools, and computational steering. First-generation Hypercluster system described in "Hypercluster Parallel Processor" (LEW-15283).

The EPA Comptox Chemistry Dashboard: A Web-Based Data ...

EPA Pesticide Factsheets

The U.S. Environmental Protection Agency (EPA) Computational Toxicology Program integrates advances in biology, chemistry, and computer science to help prioritize chemicals for further research based on potential human health risks. This work involves computational and data driven approaches that integrate chemistry, exposure and biological data. As an outcome of these efforts the National Center for Computational Toxicology (NCCT) has measured, assembled and delivered an enormous quantity and diversity of data for the environmental sciences including high-throughput in vitro screening data, in vivo and functional use data, exposure models and chemical databases with associated properties. A series of software applications and databases have been produced over the past decade to deliver these data but recent developments have focused on the development of a new software architecture that assembles the resources into a single platform. A new web application, the CompTox Chemistry Dashboard provides access to data associated with ~720,000 chemical substances. These data include experimental and predicted physicochemical property data, bioassay screening data associated with the ToxCast program, product and functional use information and a myriad of related data of value to environmental scientists. The dashboard provides chemical-based searching based on chemical names, synonyms and CAS Registry Numbers. Flexible search capabilities allow for chemical identificati

The Computer Bulletin Board.

ERIC Educational Resources Information Center

Batt, Russell H., Ed.

1989-01-01

Discussed are some uses of computers in chemistry classrooms. Described are: (1) interactive chromatographic analysis software; (2) computer interface for a digital frequency-period-counter-ratio meter and analog interface based on a voltage-to-frequency converter; and (3) use of spectrometer/microcomputer arrangement for teaching atomic theory.…

Atomdroid: a computational chemistry tool for mobile platforms.

PubMed

Feldt, Jonas; Mata, Ricardo A; Dieterich, Johannes M

2012-04-23

We present the implementation of a new molecular mechanics program designed for use in mobile platforms, the first specifically built for these devices. The software is designed to run on Android operating systems and is compatible with several modern tablet-PCs and smartphones available in the market. It includes molecular viewer/builder capabilities with integrated routines for geometry optimizations and Monte Carlo simulations. These functionalities allow it to work as a stand-alone tool. We discuss some particular development aspects, as well as the overall feasibility of using computational chemistry software packages in mobile platforms. Benchmark calculations show that through efficient implementation techniques even hand-held devices can be used to simulate midsized systems using force fields.

Reviews.

ERIC Educational Resources Information Center

Newland, Robert J.; And Others

1988-01-01

Reviews four organic chemistry computer programs and three books. Software includes: (1) NMR Simulator 7--for IBM or Macintosh, (2) Nucleic Acid Structure and Synthesis--for IBM, (3) Molecular Design Editor--for Apple II, and (4) Synthetic Adventure--for Apple II and IBM. Book topics include physical chemistry, polymer pioneers, and the basics of…

A Statistics Curriculum for the Undergraduate Chemistry Major

ERIC Educational Resources Information Center

Schlotter, Nicholas E.

2013-01-01

Our ability to statistically analyze data has grown significantly with the maturing of computer hardware and software. However, the evolution of our statistics capabilities has taken place without a corresponding evolution in the curriculum for the undergraduate chemistry major. Most faculty understands the need for a statistical educational…

The Computer Bulletin Board. Modified Gran Plots of Very Weak Acids on a Spreadsheet.

ERIC Educational Resources Information Center

Chau, F. T.; And Others

1990-01-01

Presented are two applications of computer technology to chemistry instruction: the use of a spreadsheet program to analyze acid-base titration curves and the use of database software to catalog stockroom inventories. (CW)

Reviews.

ERIC Educational Resources Information Center

Journal of Chemical Education, 1988

1988-01-01

Reviews three computer software packages for chemistry education including "Osmosis and Diffusion" and "E.M.E. Titration Lab" for Apple II and "Simplex-V: An Interactive Computer Program for Experimental Optimization" for IBM PC. Summary ratings include ease of use, content, pedagogic value, student reaction, and…

So Why Use Multimedia, the Internet, and Lotus Notes?

ERIC Educational Resources Information Center

Byers, Donnie N.

As part of an effort to begin offering a general chemistry course over the Internet, a project was undertaken at Kansas's Johnson County Community College to determine the possibilities of using a computer to incorporate the tools used in teaching organic chemistry. Using an interactive software package, original lectures were developed, with…

A Component Approach to Collaborative Scientific Software Development: Tools and Techniques Utilized by the Quantum Chemistry Science Application Partnership

DOE PAGES

Kenny, Joseph P.; Janssen, Curtis L.; Gordon, Mark S.; ...

2008-01-01

Cutting-edge scientific computing software is complex, increasingly involving the coupling of multiple packages to combine advanced algorithms or simulations at multiple physical scales. Component-based software engineering (CBSE) has been advanced as a technique for managing this complexity, and complex component applications have been created in the quantum chemistry domain, as well as several other simulation areas, using the component model advocated by the Common Component Architecture (CCA) Forum. While programming models do indeed enable sound software engineering practices, the selection of programming model is just one building block in a comprehensive approach to large-scale collaborative development which must also addressmore » interface and data standardization, and language and package interoperability. We provide an overview of the development approach utilized within the Quantum Chemistry Science Application Partnership, identifying design challenges, describing the techniques which we have adopted to address these challenges and highlighting the advantages which the CCA approach offers for collaborative development.« less

A Systematic Approach for Understanding Slater-Gaussian Functions in Computational Chemistry

ERIC Educational Resources Information Center

Stewart, Brianna; Hylton, Derrick J.; Ravi, Natarajan

2013-01-01

A systematic way to understand the intricacies of quantum mechanical computations done by a software package known as "Gaussian" is undertaken via an undergraduate research project. These computations involve the evaluation of key parameters in a fitting procedure to express a Slater-type orbital (STO) function in terms of the linear…

AdapChem

NASA Technical Reports Server (NTRS)

Oluwole, Oluwayemisi O.; Wong, Hsi-Wu; Green, William

2012-01-01

AdapChem software enables high efficiency, low computational cost, and enhanced accuracy on computational fluid dynamics (CFD) numerical simulations used for combustion studies. The software dynamically allocates smaller, reduced chemical models instead of the larger, full chemistry models to evolve the calculation while ensuring the same accuracy to be obtained for steady-state CFD reacting flow simulations. The software enables detailed chemical kinetic modeling in combustion CFD simulations. AdapChem adapts the reaction mechanism used in the CFD to the local reaction conditions. Instead of a single, comprehensive reaction mechanism throughout the computation, a dynamic distribution of smaller, reduced models is used to capture accurately the chemical kinetics at a fraction of the cost of the traditional single-mechanism approach.

KinChem: A Computational Resource for Teaching and Learning Chemical Kinetics

ERIC Educational Resources Information Center

da Silva, Jose´ Nunes, Jr.; Sousa Lima, Mary Anne; Silva Sousa, Eduardo Henrique; Oliveira Alexandre, Francisco Serra; Melo Leite, Antonio Jose´, Jr.

2014-01-01

This paper presents a piece of educational software covering a comprehensive number of topics of chemical kinetics, which is available free of charge in Portuguese and English. The software was developed to support chemistry educators and students in the teaching-learning process of chemical kinetics by using animations, calculations, and…

What Are They Thinking? Automated Analysis of Student Writing about Acid-Base Chemistry in Introductory Biology

ERIC Educational Resources Information Center

Haudek, Kevin C.; Prevost, Luanna B.; Moscarella, Rosa A.; Merrill, John; Urban-Lurain, Mark

2012-01-01

Students' writing can provide better insight into their thinking than can multiple-choice questions. However, resource constraints often prevent faculty from using writing assessments in large undergraduate science courses. We investigated the use of computer software to analyze student writing and to uncover student ideas about chemistry in an…

Qualitative Assessment of a 3D Simulation Program: Faculty, Students, and Bio-Organic Reaction Animations

ERIC Educational Resources Information Center

Günersel, Adalet B.; Fleming, Steven A.

2013-01-01

Research shows that computer-based simulations and animations are especially helpful in fields such as chemistry where concepts are abstract and cannot be directly observed. Bio-Organic Reaction Animations (BioORA) is a freely available 3D visualization software program developed to help students understand the chemistry of biomolecular events.…

Wet Labs, Computers, and Spreadsheets.

ERIC Educational Resources Information Center

Durham, Bill

1990-01-01

Described are some commonly encountered chemistry experiments that have been modified for computerized data acquisition. Included are exercises in radioactivity, titration, calorimetry, kinetics, and electrochemistry. Software considerations and laboratory procedures are discussed. (CW)

In This Issue

NASA Astrophysics Data System (ADS)

1996-02-01

Computational Chemistry for the Masses Not long ago, chemical computation was considered a specialty area requiring extensive computer knowledge, power, and time. Over the past decade, however, it has changed from the arcane pursuit of a few advanced university researchers in the area of physical chemistry to a familiar tool used by a wide range of chemists. Nevertheless, it has required its practitioners to have extensive knowledge of computer programming and a thorough understanding of theoretical chemical concepts and as a result usually was reserved for the graduate curriculum. Now a further metamorphosis is in progress, as computational chemistry moves into the undergraduate curriculum, often using off-the-shelf software--commercial packages or adaptations of them that are readily shared by their creators. As we put this issue together, we realized that many of the articles involved sophisticated computations that would not have been possible a few years ago in the courses described. Further, the hard and software used was widely available at a reasonable cost. Some of the articles focus on the teaching of computational methods and others simply incorporate it as a facet in their overall strategy; however, taken together, they reflect a strong trend to utilize a diverse set of readily available methods and products in the undergraduate curriculum. The most familiar recent use of computational chemistry is the computer design of molecules in organic, medicinal, and biochemistry. However, computational chemistry is useful for inorganic chemists as well and is now migrating to undergraduate courses. Lipkowitz, Pearl, Robertson, and Schultz (page 105) make a strong case for its inclusion and present a two-week component they have developed for their senior-level laboratory course. Comba and Zimmer (page 108) offer a review of inorganic molecular mechanics calculations, which is designed for the novice and includes the basic equations, their application to inorganic molecules, and a discussion of the how to evaluate the reliability of the results. A computational experiment has been specifically designed for the undergraduate laboratory by Bakalbassis, Stiakaki, Tsipis, and Tsipis (page 111). The students use an atom-superposition and electron-delocalization molecular orbital model to predict the structural, spectroscopic, and energetic properties of highly ionic metal-containing systems. The exercise introduces students to the value of computational experiments as an alternative to wet-lab work and teaches enough quantum theory to make them comfortable with current literature. For teachers of organic chemistry, Delaware and Fountain (page 116) analyze how models can actually hinder learning in the introductory course if presented passively and describe how to use computer visualizations of reactions in an active, cooperative learning mode. They argue that these computational exercises need to be embedded in a carefully planned learning system to be effective. In similar fashion, Sauers (page 114) finds that a computer-assisted molecular modeling experiment is an effective way of making the concept of "steric interactions" more accessible. The theoretical number of isomers and derivatives of organic compounds is another concept difficult to visualize, and the calculations that would used for enumeration are complex enough that they are not usually brought into the undergraduate curriculum. However, Novak (page 120) demonstrates that widely available PC software, such as Mathematica, can be used by undergraduates along with the Polya enumeration method to enumerate derivatives and see the connection between these numbers and the symmetry of the parent molecule. A different use of computational software in biochemistry than the usual computer-assisted design of molecules is the main focus of a Computer Series article by Letkeman (page 165), who models the complex interactions of metal ions in human blood serum.

The Effects of a Chemistry Course with Integrated Information Communication Technologies on University Students' Learning and Attitudes

ERIC Educational Resources Information Center

Su, King-Dow

2008-01-01

The purpose of this study was to evaluate the instructional effects of using animations, static figures, PowerPoint bulletins, and e-plus software as chemistry texts with the aid of computer-based technology. This study analyzed the characteristics of students involved in three multimedia courses and their achievement and attitude toward chemistry…

Computer Series, 82. The Application of Expert Systems in the General Chemistry Laboratory.

ERIC Educational Resources Information Center

Settle, Frank A., Jr.

1987-01-01

Describes the construction of expert computer systems using artificial intelligence technology and commercially available software, known as an expert system shell. Provides two applications; a simple one, the identification of seven white substances, and a more complicated one involving the qualitative analysis of six metal ions. (TW)

Flexibility of Bricard's linkages and other structures via resultants and computer algebra.

PubMed

Lewis, Robert H; Coutsias, Evangelos A

2016-07-01

Flexibility of structures is extremely important for chemistry and robotics. Following our earlier work, we study flexibility using polynomial equations, resultants, and a symbolic algorithm of our creation that analyzes the resultant. We show that the software solves a classic arrangement of quadrilaterals in the plane due to Bricard. We fill in several gaps in Bricard's work and discover new flexible arrangements that he was apparently unaware of. This provides strong evidence for the maturity of the software, and is a wonderful example of mathematical discovery via computer assisted experiment.

The importance of employing computational resources for the automation of drug discovery.

PubMed

Rosales-Hernández, Martha Cecilia; Correa-Basurto, José

2015-03-01

The application of computational tools to drug discovery helps researchers to design and evaluate new drugs swiftly with a reduce economic resources. To discover new potential drugs, computational chemistry incorporates automatization for obtaining biological data such as adsorption, distribution, metabolism, excretion and toxicity (ADMET), as well as drug mechanisms of action. This editorial looks at examples of these computational tools, including docking, molecular dynamics simulation, virtual screening, quantum chemistry, quantitative structural activity relationship, principal component analysis and drug screening workflow systems. The authors then provide their perspectives on the importance of these techniques for drug discovery. Computational tools help researchers to design and discover new drugs for the treatment of several human diseases without side effects, thus allowing for the evaluation of millions of compounds with a reduced cost in both time and economic resources. The problem is that operating each program is difficult; one is required to use several programs and understand each of the properties being tested. In the future, it is possible that a single computer and software program will be capable of evaluating the complete properties (mechanisms of action and ADMET properties) of ligands. It is also possible that after submitting one target, this computer-software will be capable of suggesting potential compounds along with ways to synthesize them, and presenting biological models for testing.

Tools, techniques, organisation and culture of the CADD group at Sygnature Discovery.

PubMed

St-Gallay, Steve A; Sambrook-Smith, Colin P

2017-03-01

Computer-aided drug design encompasses a wide variety of tools and techniques, and can be implemented with a range of organisational structures and focus in different organisations. Here we outline the computational chemistry skills within Sygnature Discovery, along with the software and hardware at our disposal, and briefly discuss the methods that are not employed and why. The goal of the group is to provide support for design and analysis in order to improve the quality of compounds synthesised and reduce the timelines of drug discovery projects, and we reveal how this is achieved at Sygnature. Impact on medicinal chemistry is vital to demonstrating the value of computational chemistry, and we discuss the approaches taken to influence the list of compounds for synthesis, and how we recognise success. Finally we touch on some of the areas being developed within the team in order to provide further value to the projects and clients.

Tools, techniques, organisation and culture of the CADD group at Sygnature Discovery

NASA Astrophysics Data System (ADS)

St-Gallay, Steve A.; Sambrook-Smith, Colin P.

2017-03-01

Computer-aided drug design encompasses a wide variety of tools and techniques, and can be implemented with a range of organisational structures and focus in different organisations. Here we outline the computational chemistry skills within Sygnature Discovery, along with the software and hardware at our disposal, and briefly discuss the methods that are not employed and why. The goal of the group is to provide support for design and analysis in order to improve the quality of compounds synthesised and reduce the timelines of drug discovery projects, and we reveal how this is achieved at Sygnature. Impact on medicinal chemistry is vital to demonstrating the value of computational chemistry, and we discuss the approaches taken to influence the list of compounds for synthesis, and how we recognise success. Finally we touch on some of the areas being developed within the team in order to provide further value to the projects and clients.

An Interactive Multimedia Software Program for Exploring Electrochemical Cells.

ERIC Educational Resources Information Center

Greenbowe, Thomas J.

1994-01-01

Describes computer-animated sequences and interactive multimedia instructional programs for use in introductory chemistry which allow students to explore electrochemical cells. The workbench section enables students to manipulate the experimental apparatus, chemicals, and instruments in order to design and build an experiment. The interactive…

20170917 - A Cross-platform Format to Associate NMR-extracted data (NMReDATA) to Chemical Structures (SMASHNMR)

EPA Science Inventory

An open initiative involving cross-disciplinary contributors of computer-assisted structure elucidation (CASE), including methodology specialists, software and database developers and the editorial board of Magnetic Resonance in Chemistry, is addressing the old problem of reporti...

Reviews.

ERIC Educational Resources Information Center

Journal of Chemical Education, 1988

1988-01-01

Contains ratings of two software packages for Apple II computers: "Acid-Base Titrations, CHM311A" and "Chemical Principles for the Introductory Laboratory, CHM 384A." Both are aimed at high school and college chemistry and are rated on ease of use, subject matter content, pedagogic value, and student reaction. (CW)

Plane-Wave DFT Methods for Chemistry

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bylaska, Eric J.

A detailed description of modern plane-wave DFT methods and software (contained in the NWChem package) are described that allow for both geometry optimization and ab initio molecular dynamics simulations. Significant emphasis is placed on aspects of these methods that are of interest to computational chemists and useful for simulating chemistry, including techniques for calculating charged systems, exact exchange (i.e. hybrid DFT methods), and highly efficient AIMD/MM methods. Sample applications on the structure of the goethite+water interface and the hydrolysis of nitroaromatic molecules are described.

Immersive virtual reality in computational chemistry: Applications to the analysis of QM and MM data.

PubMed

Salvadori, Andrea; Del Frate, Gianluca; Pagliai, Marco; Mancini, Giordano; Barone, Vincenzo

2016-11-15

The role of Virtual Reality (VR) tools in molecular sciences is analyzed in this contribution through the presentation of the Caffeine software to the quantum chemistry community. Caffeine, developed at Scuola Normale Superiore, is specifically tailored for molecular representation and data visualization with VR systems, such as VR theaters and helmets. Usefulness and advantages that can be gained by exploiting VR are here reported, considering few examples specifically selected to illustrate different level of theory and molecular representation.

DMG-α--a computational geometry library for multimolecular systems.

PubMed

Szczelina, Robert; Murzyn, Krzysztof

2014-11-24

The DMG-α library grants researchers in the field of computational biology, chemistry, and biophysics access to an open-sourced, easy to use, and intuitive software for performing fine-grained geometric analysis of molecular systems. The library is capable of computing power diagrams (weighted Voronoi diagrams) in three dimensions with 3D periodic boundary conditions, computing approximate projective 2D Voronoi diagrams on arbitrarily defined surfaces, performing shape properties recognition using α-shape theory and can do exact Solvent Accessible Surface Area (SASA) computation. The software is written mainly as a template-based C++ library for greater performance, but a rich Python interface (pydmga) is provided as a convenient way to manipulate the DMG-α routines. To illustrate possible applications of the DMG-α library, we present results of sample analyses which allowed to determine nontrivial geometric properties of two Escherichia coli-specific lipids as emerging from molecular dynamics simulations of relevant model bilayers.

Designing, programming, and optimizing a (small) quantum computer

NASA Astrophysics Data System (ADS)

Svore, Krysta

In 1982, Richard Feynman proposed to use a computer founded on the laws of quantum physics to simulate physical systems. In the more than thirty years since, quantum computers have shown promise to solve problems in number theory, chemistry, and materials science that would otherwise take longer than the lifetime of the universe to solve on an exascale classical machine. The practical realization of a quantum computer requires understanding and manipulating subtle quantum states while experimentally controlling quantum interference. It also requires an end-to-end software architecture for programming, optimizing, and implementing a quantum algorithm on the quantum device hardware. In this talk, we will introduce recent advances in connecting abstract theory to present-day real-world applications through software. We will highlight recent advancement of quantum algorithms and the challenges in ultimately performing a scalable solution on a quantum device.

Introducing Quantum Mechanics into General Chemistry

NASA Astrophysics Data System (ADS)

Popkowski, Iwona; Bascal, Hafed

2008-10-01

Periodicity has long been recognized as the tool that chemists can use to bring some order to investigating the chemistry of more than one hundred elements. Such studies provide useful tools for understanding a wide array of chemical principles. The advances in computational chemistry make it possible to study and teach such trends with hands on approach. In this study we utilize recently acquired software Spartan Pro to illustrate theoretical measurements of bond length, bond angle and dipole as compared to experimental data. We constructed a matrix of values obtained from the theoretical calculations and obtained trends in bond length, bond angle and dipoles for the several periodic groups.

CheMentor Software System by H. A. Peoples

NASA Astrophysics Data System (ADS)

Reid, Brian P.

1997-09-01

CheMentor Software System H. A. Peoples. Computerized Learning Enhancements: http://www.ecis.com/~clehap; email: clehap@ecis.com; 1996 - 1997. CheMentor is a series of software packages for introductory-level chemistry, which includes Practice Items (I), Stoichiometry (I), Calculating Chemical Formulae, and the CheMentor Toolkit. The first three packages provide practice problems for students and various types of help to solve them; the Toolkit includes "calculators" for determining chemical quantities as well as the Practice Items (I) set of problems. The set of software packages is designed so that each individual product acts as a module of a common CheMentor program. As the name CheMentor implies, the software is designed as a "mentor" for students learning introductory chemistry concepts and problems. The typical use of the software would be by individual students (or perhaps small groups) as an adjunct to lectures. CheMentor is a HyperCard application and the modules are HyperCard stacks. The requirements to run the packages include a Macintosh computer with at least 1 MB of RAM, a hard drive with several MB of available space depending upon the packages selected (10 MB were required for all the packages reviewed here), and the Mac operating system 6.0.5 or later.

The winding road to being a code monkey

NASA Astrophysics Data System (ADS)

Sarahan, Michael

2017-09-01

I am now a software engineer at a company that provides data analytics services, and helps support the open source data science community. I have been a computer nerd for a very long time, but it was my CEU experience at Texas A&M with Sherry Yennello (2003-2005) that helped me put my nerd skills to productive use. My project then was simulation of pulse shape discrimination electronics, and it was an excellent introduction to core computational concerns, such as digitization: when you see a line on the screen, that's not really how the computer sees it. I wandered in graduate school through a chemistry program into using electron microscopes. My programming interest got me into image and signal processing, which led naturally to jobs in analyzing data, and also in acquiring data. Throughout, it was always difficult just to make software work. I got pretty good at making it work. That's what I do for a living now - package software so that it is easy for other people to do great science with.

Parallel Performance of a Combustion Chemistry Simulation

DOE PAGES

Skinner, Gregg; Eigenmann, Rudolf

1995-01-01

We used a description of a combustion simulation's mathematical and computational methods to develop a version for parallel execution. The result was a reasonable performance improvement on small numbers of processors. We applied several important programming techniques, which we describe, in optimizing the application. This work has implications for programming languages, compiler design, and software engineering.

Using the [beta][subscript 2]-Adrenoceptor for Structure-Based Drug Design

ERIC Educational Resources Information Center

Manallack, David T.; Chalmers, David K.; Yuriev, Elizabeth

2010-01-01

The topics of molecular modeling and drug design are studied in a medicinal chemistry course. The recently reported structures of several G protein-coupled receptors (GPCR) with bound ligands have been used to develop a simple computer-based experiment employing molecular-modeling software. Knowledge of the specific interactions between a ligand…

Bio-Organic Reaction Animations (BioORA): Student Performance, Student Perceptions, and Instructor Feedback

ERIC Educational Resources Information Center

Gunersel, Adalet Baris; Fleming, Steven

2014-01-01

Research shows that computer animations are especially helpful in fields such as chemistry and in this mixed-methods study, we investigate the educational effectiveness of Bio-Organic Reaction Animations (BioORA), a 3-D software, in four undergraduate biochemistry classes at different universities. Statistically significant findings indicate that…

JACOB: an enterprise framework for computational chemistry.

PubMed

Waller, Mark P; Dresselhaus, Thomas; Yang, Jack

2013-06-15

Here, we present just a collection of beans (JACOB): an integrated batch-based framework designed for the rapid development of computational chemistry applications. The framework expedites developer productivity by handling the generic infrastructure tier, and can be easily extended by user-specific scientific code. Paradigms from enterprise software engineering were rigorously applied to create a scalable, testable, secure, and robust framework. A centralized web application is used to configure and control the operation of the framework. The application-programming interface provides a set of generic tools for processing large-scale noninteractive jobs (e.g., systematic studies), or for coordinating systems integration (e.g., complex workflows). The code for the JACOB framework is open sourced and is available at: www.wallerlab.org/jacob. Copyright © 2013 Wiley Periodicals, Inc.

A Collaborative, Wiki-Based Organic Chemistry Project Incorporating Free Chemistry Software on the Web

ERIC Educational Resources Information Center

Evans, Michael J.; Moore, Jeffrey S.

2011-01-01

In recent years, postsecondary instructors have recognized the potential of wikis to transform the way students learn in a collaborative environment. However, few instructors have embraced in-depth student use of chemistry software for the creation of interactive chemistry content on the Web. Using currently available software, students are able…

Computer aided drug design

NASA Astrophysics Data System (ADS)

Jain, A.

2017-08-01

Computer based method can help in discovery of leads and can potentially eliminate chemical synthesis and screening of many irrelevant compounds, and in this way, it save time as well as cost. Molecular modeling systems are powerful tools for building, visualizing, analyzing and storing models of complex molecular structure that can help to interpretate structure activity relationship. The use of various techniques of molecular mechanics and dynamics and software in Computer aided drug design along with statistics analysis is powerful tool for the medicinal chemistry to synthesis therapeutic and effective drugs with minimum side effect.

BCTC for Windows: Abstract of Issue 9903W

NASA Astrophysics Data System (ADS)

Whisnant, David M.; McCormick, James A.

1999-05-01

BCTC for Windows was originally published by JCE Software in 1992 (1) in Series B for PC-compatible (MS-DOS) computers. JCE Software is now re-releasing BCTC for Windows as issue 9903W to make it more accessible to Windows users-especially those running Windows 95 and Windows 98-while we continue to phase out Series B (DOS) issues. Aside from a new Windows-compatible installation program, BCTC is unchanged. BCTC is an environmental simulation modeled after the dioxin controversy (2). In the simulation, students are involved in the investigation of a suspected carcinogen called BCTC, which has been found in a river below a chemical plant and above the water supply of a nearby city. The students have the options of taking water samples, analyzing the water (for BCTC, oxygen, metals, and pesticides), determining LD50s in an animal lab, visiting a library, making economic analyses, and conferring with colleagues, all using the computer. In the Classroom BCTC gives students experience with science in the context of a larger social and political problem. It can serve as the basis for a scientific report, class discussion, or a role-playing exercise (3). Because it requires no previous laboratory experience, this simulation can be used by students in middle and high school science classes, or in college courses for non-science majors. It also has been used in introductory chemistry courses for science majors. One of the intentions of BCTC is to involve students in an exercise (2) that closely approximates what scientists do. The realistic pictures, many of them captured with a video camera, create an atmosphere that furthers this goal. BCTC also reflects the comments of teachers who have used the program (4) and accounts of dioxin research (5). Screen from BCTC showing location of the entry of the effluent in the river, the city, and the city water supply.

Computational Materials Science and Chemistry: Accelerating Discovery and Innovation through Simulation-Based Engineering and Science

DOE Office of Scientific and Technical Information (OSTI.GOV)

Crabtree, George; Glotzer, Sharon; McCurdy, Bill

This report is based on a SC Workshop on Computational Materials Science and Chemistry for Innovation on July 26-27, 2010, to assess the potential of state-of-the-art computer simulations to accelerate understanding and discovery in materials science and chemistry, with a focus on potential impacts in energy technologies and innovation. The urgent demand for new energy technologies has greatly exceeded the capabilities of today's materials and chemical processes. To convert sunlight to fuel, efficiently store energy, or enable a new generation of energy production and utilization technologies requires the development of new materials and processes of unprecedented functionality and performance. Newmore » materials and processes are critical pacing elements for progress in advanced energy systems and virtually all industrial technologies. Over the past two decades, the United States has developed and deployed the world's most powerful collection of tools for the synthesis, processing, characterization, and simulation and modeling of materials and chemical systems at the nanoscale, dimensions of a few atoms to a few hundred atoms across. These tools, which include world-leading x-ray and neutron sources, nanoscale science facilities, and high-performance computers, provide an unprecedented view of the atomic-scale structure and dynamics of materials and the molecular-scale basis of chemical processes. For the first time in history, we are able to synthesize, characterize, and model materials and chemical behavior at the length scale where this behavior is controlled. This ability is transformational for the discovery process and, as a result, confers a significant competitive advantage. Perhaps the most spectacular increase in capability has been demonstrated in high performance computing. Over the past decade, computational power has increased by a factor of a million due to advances in hardware and software. This rate of improvement, which shows no sign of abating, has enabled the development of computer simulations and models of unprecedented fidelity. We are at the threshold of a new era where the integrated synthesis, characterization, and modeling of complex materials and chemical processes will transform our ability to understand and design new materials and chemistries with predictive power. In turn, this predictive capability will transform technological innovation by accelerating the development and deployment of new materials and processes in products and manufacturing. Harnessing the potential of computational science and engineering for the discovery and development of materials and chemical processes is essential to maintaining leadership in these foundational fields that underpin energy technologies and industrial competitiveness. Capitalizing on the opportunities presented by simulation-based engineering and science in materials and chemistry will require an integration of experimental capabilities with theoretical and computational modeling; the development of a robust and sustainable infrastructure to support the development and deployment of advanced computational models; and the assembly of a community of scientists and engineers to implement this integration and infrastructure. This community must extend to industry, where incorporating predictive materials science and chemistry into design tools can accelerate the product development cycle and drive economic competitiveness. The confluence of new theories, new materials synthesis capabilities, and new computer platforms has created an unprecedented opportunity to implement a "materials-by-design" paradigm with wide-ranging benefits in technological innovation and scientific discovery. The Workshop on Computational Materials Science and Chemistry for Innovation was convened in Bethesda, Maryland, on July 26-27, 2010. Sponsored by the Department of Energy (DOE) Offices of Advanced Scientific Computing Research and Basic Energy Sciences, the workshop brought together 160 experts in materials science, chemistry, and computational science representing more than 65 universities, laboratories, and industries, and four agencies. The workshop examined seven foundational challenge areas in materials science and chemistry: materials for extreme conditions, self-assembly, light harvesting, chemical reactions, designer fluids, thin films and interfaces, and electronic structure. Each of these challenge areas is critical to the development of advanced energy systems, and each can be accelerated by the integrated application of predictive capability with theory and experiment. The workshop concluded that emerging capabilities in predictive modeling and simulation have the potential to revolutionize the development of new materials and chemical processes. Coupled with world-leading materials characterization and nanoscale science facilities, this predictive capability provides the foundation for an innovation ecosystem that can accelerate the discovery, development, and deployment of new technologies, including advanced energy systems. Delivering on the promise of this innovation ecosystem requires the following: Integration of synthesis, processing, characterization, theory, and simulation and modeling. Many of the newly established Energy Frontier Research Centers and Energy Hubs are exploiting this integration. Achieving/strengthening predictive capability in foundational challenge areas. Predictive capability in the seven foundational challenge areas described in this report is critical to the development of advanced energy technologies. Developing validated computational approaches that span vast differences in time and length scales. This fundamental computational challenge crosscuts all of the foundational challenge areas. Similarly challenging is coupling of analytical data from multiple instruments and techniques that are required to link these length and time scales. Experimental validation and quantification of uncertainty in simulation and modeling. Uncertainty quantification becomes increasingly challenging as simulations become more complex. Robust and sustainable computational infrastructure, including software and applications. For modeling and simulation, software equals infrastructure. To validate the computational tools, software is critical infrastructure that effectively translates huge arrays of experimental data into useful scientific understanding. An integrated approach for managing this infrastructure is essential. Efficient transfer and incorporation of simulation-based engineering and science in industry. Strategies for bridging the gap between research and industrial applications and for widespread industry adoption of integrated computational materials engineering are needed.« less

Visually impaired researchers get their hands on quantum chemistry: application to a computational study on the isomerization of a sterol.

PubMed

Lounnas, Valère; Wedler, Henry B; Newman, Timothy; Schaftenaar, Gijs; Harrison, Jason G; Nepomuceno, Gabriella; Pemberton, Ryan; Tantillo, Dean J; Vriend, Gert

2014-11-01

In molecular sciences, articles tend to revolve around 2D representations of 3D molecules, and sighted scientists often resort to 3D virtual reality software to study these molecules in detail. Blind and visually impaired (BVI) molecular scientists have access to a series of audio devices that can help them read the text in articles and work with computers. Reading articles published in this journal, though, is nearly impossible for them because they need to generate mental 3D images of molecules, but the article-reading software cannot do that for them. We have previously designed AsteriX, a web server that fully automatically decomposes articles, detects 2D plots of low molecular weight molecules, removes meta data and annotations from these plots, and converts them into 3D atomic coordinates. AsteriX-BVI goes one step further and converts the 3D representation into a 3D printable, haptic-enhanced format that includes Braille annotations. These Braille-annotated physical 3D models allow BVI scientists to generate a complete mental model of the molecule. AsteriX-BVI uses Molden to convert the meta data of quantum chemistry experiments into BVI friendly formats so that the entire line of scientific information that sighted people take for granted-from published articles, via printed results of computational chemistry experiments, to 3D models-is now available to BVI scientists too. The possibilities offered by AsteriX-BVI are illustrated by a project on the isomerization of a sterol, executed by the blind co-author of this article (HBW).

Visually impaired researchers get their hands on quantum chemistry: application to a computational study on the isomerization of a sterol

NASA Astrophysics Data System (ADS)

Lounnas, Valère; Wedler, Henry B.; Newman, Timothy; Schaftenaar, Gijs; Harrison, Jason G.; Nepomuceno, Gabriella; Pemberton, Ryan; Tantillo, Dean J.; Vriend, Gert

2014-11-01

In molecular sciences, articles tend to revolve around 2D representations of 3D molecules, and sighted scientists often resort to 3D virtual reality software to study these molecules in detail. Blind and visually impaired (BVI) molecular scientists have access to a series of audio devices that can help them read the text in articles and work with computers. Reading articles published in this journal, though, is nearly impossible for them because they need to generate mental 3D images of molecules, but the article-reading software cannot do that for them. We have previously designed AsteriX, a web server that fully automatically decomposes articles, detects 2D plots of low molecular weight molecules, removes meta data and annotations from these plots, and converts them into 3D atomic coordinates. AsteriX-BVI goes one step further and converts the 3D representation into a 3D printable, haptic-enhanced format that includes Braille annotations. These Braille-annotated physical 3D models allow BVI scientists to generate a complete mental model of the molecule. AsteriX-BVI uses Molden to convert the meta data of quantum chemistry experiments into BVI friendly formats so that the entire line of scientific information that sighted people take for granted—from published articles, via printed results of computational chemistry experiments, to 3D models—is now available to BVI scientists too. The possibilities offered by AsteriX-BVI are illustrated by a project on the isomerization of a sterol, executed by the blind co-author of this article (HBW).

The EPA CompTox Dashboard and Underpinning Software Architecture – a platform for data integration for environmental chemistry data (ACS Fall Meeting 7 of 12)

EPA Science Inventory

The CompTox Dashboard was developed by the Environmental Protection Agency’s National Center for Computational Toxicology. This dashboard has been architected in a manner that allows for the deployment of multiple “applications”, both as publicly available databases, and for dep...

Biennial Conference on Chemical Education, Abstracts (11th, Atlanta, Georgia, August 5-9, 1990).

ERIC Educational Resources Information Center

Mellon, E. K.; Pulliam, E. J.

This publication includes more than 470 abstracts of papers scheduled to be presented at a chemical education conference. Topics of the papers include: (1) human impact on the environment; (2) technology; (3) forensic science; (4) paper chemistry; (5) computer interfacing, software, videodisc and graphics; (6) faculty enhancement programs; (7)…

The use of computer-aided learning in chemistry laboratory instruction

NASA Astrophysics Data System (ADS)

Allred, Brian Robert Tracy

This research involves developing and implementing computer software for chemistry laboratory instruction. The specific goal is to design the software and investigate whether it can be used to introduce concepts and laboratory procedures without a lecture format. This would allow students to conduct an experiment even though they may not have been introduced to the chemical concept in their lecture course. This would also allow for another type of interaction for those students who respond more positively to a visual approach to instruction. The first module developed was devoted to using computer software to help introduce students to the concepts related to thin-layer chromatography and setting up and running an experiment. This was achieved through the use of digitized pictures and digitized video clips along with written information. A review quiz was used to help reinforce the learned information. The second module was devoted to the concept of the "dry lab". This module presented students with relevant information regarding the chemical concepts and then showed them the outcome of mixing solutions. By these observations, they were to determine the composition of unknown solutions based on provided descriptions and comparison with their written observations. The third piece of the software designed was a computer game. This program followed the first two modules in providing information the students were to learn. The difference here, though, was incorporating a game scenario for students to use to help reinforce the learning. Students were then assessed to see how much information they retained after playing the game. In each of the three cases, a control group exposed to the traditional lecture format was used. Their results were compared to the experimental group using the computer modules. Based upon the findings, it can be concluded that using technology to aid in the instructional process is definitely of benefit and students were more successful in learning. It is important to note, though, that one single type of instructional method is not the best way to inspire learning. It seems multiple methods provide the best educational experience for all.

Cumulative reports and publications through December 31, 1989

NASA Technical Reports Server (NTRS)

1990-01-01

A complete list of reports from the Institute for Computer Applications in Science and Engineering (ICASE) is presented. The major categories of the current ICASE research program are: numerical methods, with particular emphasis on the development and analysis of basic numerical algorithms; control and parameter identification problems, with emphasis on effectual numerical methods; computational problems in engineering and the physical sciences, particularly fluid dynamics, acoustics, structural analysis, and chemistry; computer systems and software, especially vector and parallel computers, microcomputers, and data management. Since ICASE reports are intended to be preprints of articles that will appear in journals or conference proceedings, the published reference is included when it is available.

Mathematical challenges from theoretical/computational chemistry

DOE Office of Scientific and Technical Information (OSTI.GOV)

NONE

1995-12-31

The committee believes that this report has relevance and potentially valuable suggestions for a wide range of readers. Target audiences include: graduate departments in the mathematical and chemical sciences; federal and private agencies that fund research in the mathematical and chemical sciences; selected industrial and government research and development laboratories; developers of software and hardware for computational chemistry; and selected individual researchers. Chapter 2 of this report covers some history of computational chemistry for the nonspecialist, while Chapter 3 illustrates the fruits of some past successful cross-fertilization between mathematical scientists and computational/theoretical chemists. In Chapter 4 the committee has assembledmore » a representative, but not exhaustive, survey of research opportunities. Most of these are descriptions of important open problems in computational/theoretical chemistry that could gain much from the efforts of innovative mathematical scientists, written so as to be accessible introductions to the nonspecialist. Chapter 5 is an assessment, necessarily subjective, of cultural differences that must be overcome if collaborative work is to be encouraged between the mathematical and the chemical communities. Finally, the report ends with a brief list of conclusions and recommendations that, if followed, could promote accelerated progress at this interface. Recognizing that bothersome language issues can inhibit prospects for collaborative research at the interface between distinctive disciplines, the committee has attempted throughout to maintain an accessible style, in part by using illustrative boxes, and has included at the end of the report a glossary of technical terms that may be familiar to only a subset of the target audiences listed above.« less

The EPA CompTox Chemistry Dashboard - an online resource ...

EPA Pesticide Factsheets

The U.S. Environmental Protection Agency (EPA) Computational Toxicology Program integrates advances in biology, chemistry, and computer science to help prioritize chemicals for further research based on potential human health risks. This work involves computational and data driven approaches that integrate chemistry, exposure and biological data. As an outcome of these efforts the National Center for Computational Toxicology (NCCT) has measured, assembled and delivered an enormous quantity and diversity of data for the environmental sciences including high-throughput in vitro screening data, in vivo and functional use data, exposure models and chemical databases with associated properties. A series of software applications and databases have been produced over the past decade to deliver these data. Recent work has focused on the development of a new architecture that assembles the resources into a single platform. With a focus on delivering access to Open Data streams, web service integration accessibility and a user-friendly web application the CompTox Dashboard provides access to data associated with ~720,000 chemical substances. These data include research data in the form of bioassay screening data associated with the ToxCast program, experimental and predicted physicochemical properties, product and functional use information and related data of value to environmental scientists. This presentation will provide an overview of the CompTox Dashboard and its va

Asymmetric Epoxidation: A Twinned Laboratory and Molecular Modeling Experiment for Upper-Level Organic Chemistry Students

ERIC Educational Resources Information Center

Hii, King Kuok; Rzepa, Henry S.; Smith, Edward H.

2015-01-01

The coupling of a student experiment involving the preparation and use of a catalyst for the asymmetric epoxidation of an alkene with computational simulations of various properties of the resulting epoxide is set out in the form of a software toolbox from which students select appropriate components. At the core of these are the computational…

Knowing when to give up: early-rejection stratagems in ligand docking

NASA Astrophysics Data System (ADS)

Skone, Gwyn; Voiculescu, Irina; Cameron, Stephen

2009-10-01

Virtual screening is an important resource in the drug discovery community, of which protein-ligand docking is a significant part. Much software has been developed for this purpose, largely by biochemists and those in related disciplines, who pursue ever more accurate representations of molecular interactions. The resulting tools, however, are very processor-intensive. This paper describes some initial results from a project to review computational chemistry techniques for docking from a non-chemistry standpoint. An abstract blueprint for protein-ligand docking using empirical scoring functions is suggested, and this is used to discuss potential improvements. By introducing computer science tactics such as lazy function evaluation, dramatic increases to throughput can and have been realized using a real-world docking program. Naturally, they can be extended to any system that approximately corresponds to the architecture outlined.

Atomistic modelling of scattering data in the Collaborative Computational Project for Small Angle Scattering (CCP-SAS)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Perkins, Stephen J.; Wright, David W.; Zhang, Hailiang

2016-10-14

The capabilities of current computer simulations provide a unique opportunity to model small-angle scattering (SAS) data at the atomistic level, and to include other structural constraints ranging from molecular and atomistic energetics to crystallography, electron microscopy and NMR. This extends the capabilities of solution scattering and provides deeper insights into the physics and chemistry of the systems studied. Realizing this potential, however, requires integrating the experimental data with a new generation of modelling software. To achieve this, the CCP-SAS collaboration (http://www.ccpsas.org/) is developing open-source, high-throughput and user-friendly software for the atomistic and coarse-grained molecular modelling of scattering data. Robust state-of-the-artmore » molecular simulation engines and molecular dynamics and Monte Carlo force fields provide constraints to the solution structure inferred from the small-angle scattering data, which incorporates the known physical chemistry of the system. The implementation of this software suite involves a tiered approach in whichGenAppprovides the deployment infrastructure for running applications on both standard and high-performance computing hardware, andSASSIEprovides a workflow framework into which modules can be plugged to prepare structures, carry out simulations, calculate theoretical scattering data and compare results with experimental data.GenAppproduces the accessible web-based front end termedSASSIE-web, andGenAppandSASSIEalso make community SAS codes available. Applications are illustrated by case studies: (i) inter-domain flexibility in two- to six-domain proteins as exemplified by HIV-1 Gag, MASP and ubiquitin; (ii) the hinge conformation in human IgG2 and IgA1 antibodies; (iii) the complex formed between a hexameric protein Hfq and mRNA; and (iv) synthetic `bottlebrush' polymers.« less

Atomistic modelling of scattering data in the Collaborative Computational Project for Small Angle Scattering (CCP-SAS).

PubMed

Perkins, Stephen J; Wright, David W; Zhang, Hailiang; Brookes, Emre H; Chen, Jianhan; Irving, Thomas C; Krueger, Susan; Barlow, David J; Edler, Karen J; Scott, David J; Terrill, Nicholas J; King, Stephen M; Butler, Paul D; Curtis, Joseph E

2016-12-01

The capabilities of current computer simulations provide a unique opportunity to model small-angle scattering (SAS) data at the atomistic level, and to include other structural constraints ranging from molecular and atomistic energetics to crystallography, electron microscopy and NMR. This extends the capabilities of solution scattering and provides deeper insights into the physics and chemistry of the systems studied. Realizing this potential, however, requires integrating the experimental data with a new generation of modelling software. To achieve this, the CCP-SAS collaboration (http://www.ccpsas.org/) is developing open-source, high-throughput and user-friendly software for the atomistic and coarse-grained molecular modelling of scattering data. Robust state-of-the-art molecular simulation engines and molecular dynamics and Monte Carlo force fields provide constraints to the solution structure inferred from the small-angle scattering data, which incorporates the known physical chemistry of the system. The implementation of this software suite involves a tiered approach in which GenApp provides the deployment infrastructure for running applications on both standard and high-performance computing hardware, and SASSIE provides a workflow framework into which modules can be plugged to prepare structures, carry out simulations, calculate theoretical scattering data and compare results with experimental data. GenApp produces the accessible web-based front end termed SASSIE-web , and GenApp and SASSIE also make community SAS codes available. Applications are illustrated by case studies: (i) inter-domain flexibility in two- to six-domain proteins as exemplified by HIV-1 Gag, MASP and ubiquitin; (ii) the hinge conformation in human IgG2 and IgA1 antibodies; (iii) the complex formed between a hexameric protein Hfq and mRNA; and (iv) synthetic 'bottlebrush' polymers.

Application of data mining approaches to drug delivery.

PubMed

Ekins, Sean; Shimada, Jun; Chang, Cheng

2006-11-30

Computational approaches play a key role in all areas of the pharmaceutical industry from data mining, experimental and clinical data capture to pharmacoeconomics and adverse events monitoring. They will likely continue to be indispensable assets along with a growing library of software applications. This is primarily due to the increasingly massive amount of biology, chemistry and clinical data, which is now entering the public domain mainly as a result of NIH and commercially funded projects. We are therefore in need of new methods for mining this mountain of data in order to enable new hypothesis generation. The computational approaches include, but are not limited to, database compilation, quantitative structure activity relationships (QSAR), pharmacophores, network visualization models, decision trees, machine learning algorithms and multidimensional data visualization software that could be used to improve drug delivery after mining public and/or proprietary data. We will discuss some areas of unmet needs in the area of data mining for drug delivery that can be addressed with new software tools or databases of relevance to future pharmaceutical projects.

Integration of enabling methods for the automated flow preparation of piperazine-2-carboxamide.

PubMed

Ingham, Richard J; Battilocchio, Claudio; Hawkins, Joel M; Ley, Steven V

2014-01-01

Here we describe the use of a new open-source software package and a Raspberry Pi(®) computer for the simultaneous control of multiple flow chemistry devices and its application to a machine-assisted, multi-step flow preparation of pyrazine-2-carboxamide - a component of Rifater(®), used in the treatment of tuberculosis - and its reduced derivative piperazine-2-carboxamide.

Radiochemistry, PET Imaging, and the Internet of Chemical Things

PubMed Central

2016-01-01

The Internet of Chemical Things (IoCT), a growing network of computers, mobile devices, online resources, software suites, laboratory equipment, synthesis apparatus, analytical devices, and a host of other machines, all interconnected to users, manufacturers, and others through the infrastructure of the Internet, is changing how we do chemistry. While in its infancy across many chemistry laboratories and departments, it became apparent when considering our own work synthesizing radiopharmaceuticals for positron emission tomography (PET) that a more mature incarnation of the IoCT already exists. How does the IoCT impact our lives today, and what does it hold for the smart (radio)chemical laboratories of the future? PMID:27610410

Extended Wordsearches in Chemistry

NASA Astrophysics Data System (ADS)

Cotton, Simon

1998-04-01

Students can be encouraged to develop their factual knowledge by use of puzzles. One strategy described here is the extended wordsearch, where the wordsearch element generates a number of words or phrases from which the answers to a series of questions are selected. The wordsearch can be generated with the aid of computer programs, though in order to make them suitable for students with dyslexia or other learning difficulties, a simpler form is more appropriate. These problems can be employed in a variety of contexts, for example, as topic tests and classroom end-of-lesson fillers. An example is provided in the area of calcium chemistry. Sources of suitable software are listed.

Radiochemistry, PET Imaging, and the Internet of Chemical Things.

PubMed

Thompson, Stephen; Kilbourn, Michael R; Scott, Peter J H

2016-08-24

The Internet of Chemical Things (IoCT), a growing network of computers, mobile devices, online resources, software suites, laboratory equipment, synthesis apparatus, analytical devices, and a host of other machines, all interconnected to users, manufacturers, and others through the infrastructure of the Internet, is changing how we do chemistry. While in its infancy across many chemistry laboratories and departments, it became apparent when considering our own work synthesizing radiopharmaceuticals for positron emission tomography (PET) that a more mature incarnation of the IoCT already exists. How does the IoCT impact our lives today, and what does it hold for the smart (radio)chemical laboratories of the future?

Cumulative reports and publications through 31 December 1983

NASA Technical Reports Server (NTRS)

1983-01-01

All reports for the calendar years 1975 through December 1983 are listed by author. Since ICASE reports are intended to be preprints of articles for journals and conference proceedings, the published reference is included when available. Thirteen older journal and conference proceedings references are included as well as five additional reports by ICASE personnel. Major categories of research covered include: (1) numerical methods, with particular emphasis on the development and analysis of basic algorithms; (2) computational problems in engineering and the physical sciences, particularly fluid dynamics, acoustics, structural analysis, and chemistry; and (3) computer systems and software, especially vector and parallel computers, microcomputers, and data management.

Redefining Cheminformatics with Intuitive Collaborative Mobile Apps

PubMed Central

Clark, Alex M; Ekins, Sean; Williams, Antony J

2012-01-01

Abstract The proliferation of mobile devices such as smartphones and tablet computers has recently been extended to include a growing ecosystem of increasingly sophisticated chemistry software packages, commonly known as apps. The capabilities that these apps can offer to the practicing chemist are approaching those of conventional desktop-based software, but apps tend to be focused on a relatively small range of tasks. To overcome this, chemistry apps must be able to seamlessly transfer data to other apps, and through the network to other devices, as well as to other platforms, such as desktops and servers, using documented file formats and protocols whenever possible. This article describes the development and state of the art with regard to chemistry-aware apps that make use of facile data interchange, and some of the scenarios in which these apps can be inserted into a chemical information workflow to increase productivity. A selection of contemporary apps is used to demonstrate their relevance to pharmaceutical research. Mobile apps represent a novel approach for delivery of cheminformatics tools to chemists and other scientists, and indications suggest that mobile devices represent a disruptive technology for drug discovery, as they have been to many other industries. PMID:23198002

Freely available compound data sets and software tools for chemoinformatics and computational medicinal chemistry applications

PubMed Central

Bajorath, Jurgen

2012-01-01

We have generated a number of  compound data sets and programs for different types of applications in pharmaceutical research. These data sets and programs were originally designed for our research projects and are made publicly available. Without consulting original literature sources, it is difficult to understand specific features of data sets and software tools, basic ideas underlying their design, and applicability domains. Currently, 30 different entries are available for download from our website. In this data article, we provide an overview of the data and tools we make available and designate the areas of research for which they should be useful. For selected data sets and methods/programs, detailed descriptions are given. This article should help interested readers to select data and tools for specific computational investigations. PMID:24358818

Computer-aided drug design at Boehringer Ingelheim

NASA Astrophysics Data System (ADS)

Muegge, Ingo; Bergner, Andreas; Kriegl, Jan M.

2017-03-01

Computer-Aided Drug Design (CADD) is an integral part of the drug discovery endeavor at Boehringer Ingelheim (BI). CADD contributes to the evaluation of new therapeutic concepts, identifies small molecule starting points for drug discovery, and develops strategies for optimizing hit and lead compounds. The CADD scientists at BI benefit from the global use and development of both software platforms and computational services. A number of computational techniques developed in-house have significantly changed the way early drug discovery is carried out at BI. In particular, virtual screening in vast chemical spaces, which can be accessed by combinatorial chemistry, has added a new option for the identification of hits in many projects. Recently, a new framework has been implemented allowing fast, interactive predictions of relevant on and off target endpoints and other optimization parameters. In addition to the introduction of this new framework at BI, CADD has been focusing on the enablement of medicinal chemists to independently perform an increasing amount of molecular modeling and design work. This is made possible through the deployment of MOE as a global modeling platform, allowing computational and medicinal chemists to freely share ideas and modeling results. Furthermore, a central communication layer called the computational chemistry framework provides broad access to predictive models and other computational services.

Compressed Sensing for Chemistry

NASA Astrophysics Data System (ADS)

Sanders, Jacob Nathan

Many chemical applications, from spectroscopy to quantum chemistry, involve measuring or computing a large amount of data, and then compressing this data to retain the most chemically-relevant information. In contrast, compressed sensing is an emergent technique that makes it possible to measure or compute an amount of data that is roughly proportional to its information content. In particular, compressed sensing enables the recovery of a sparse quantity of information from significantly undersampled data by solving an ℓ 1-optimization problem. This thesis represents the application of compressed sensing to problems in chemistry. The first half of this thesis is about spectroscopy. Compressed sensing is used to accelerate the computation of vibrational and electronic spectra from real-time time-dependent density functional theory simulations. Using compressed sensing as a drop-in replacement for the discrete Fourier transform, well-resolved frequency spectra are obtained at one-fifth the typical simulation time and computational cost. The technique is generalized to multiple dimensions and applied to two-dimensional absorption spectroscopy using experimental data collected on atomic rubidium vapor. Finally, a related technique known as super-resolution is applied to open quantum systems to obtain realistic models of a protein environment, in the form of atomistic spectral densities, at lower computational cost. The second half of this thesis deals with matrices in quantum chemistry. It presents a new use of compressed sensing for more efficient matrix recovery whenever the calculation of individual matrix elements is the computational bottleneck. The technique is applied to the computation of the second-derivative Hessian matrices in electronic structure calculations to obtain the vibrational modes and frequencies of molecules. When applied to anthracene, this technique results in a threefold speed-up, with greater speed-ups possible for larger molecules. The implementation of the method in the Q-Chem commercial software package is described. Moreover, the method provides a general framework for bootstrapping cheap low-accuracy calculations in order to reduce the required number of expensive high-accuracy calculations.

Integration of enabling methods for the automated flow preparation of piperazine-2-carboxamide

PubMed Central

Ingham, Richard J; Battilocchio, Claudio; Hawkins, Joel M

2014-01-01

Summary Here we describe the use of a new open-source software package and a Raspberry Pi® computer for the simultaneous control of multiple flow chemistry devices and its application to a machine-assisted, multi-step flow preparation of pyrazine-2-carboxamide – a component of Rifater®, used in the treatment of tuberculosis – and its reduced derivative piperazine-2-carboxamide. PMID:24778715

Teacher's Guide to SERAPHIM Software I. Chemistry: Experimental Foundations.

ERIC Educational Resources Information Center

Bogner, Donna J.

Designed to assist chemistry teachers in selecting appropriate software programs, this publication is the first in a series of six teacher's guides from Project SERAPHIM, a program sponsored by the National Science Foundation. This guide is keyed to the chapters of the text "Chemistry: Experimental Foundations." Program suggestions are…

SDA 7: A modular and parallel implementation of the simulation of diffusional association software

PubMed Central

Martinez, Michael; Romanowska, Julia; Kokh, Daria B.; Ozboyaci, Musa; Yu, Xiaofeng; Öztürk, Mehmet Ali; Richter, Stefan

2015-01-01

The simulation of diffusional association (SDA) Brownian dynamics software package has been widely used in the study of biomacromolecular association. Initially developed to calculate bimolecular protein–protein association rate constants, it has since been extended to study electron transfer rates, to predict the structures of biomacromolecular complexes, to investigate the adsorption of proteins to inorganic surfaces, and to simulate the dynamics of large systems containing many biomacromolecular solutes, allowing the study of concentration‐dependent effects. These extensions have led to a number of divergent versions of the software. In this article, we report the development of the latest version of the software (SDA 7). This release was developed to consolidate the existing codes into a single framework, while improving the parallelization of the code to better exploit modern multicore shared memory computer architectures. It is built using a modular object‐oriented programming scheme, to allow for easy maintenance and extension of the software, and includes new features, such as adding flexible solute representations. We discuss a number of application examples, which describe some of the methods available in the release, and provide benchmarking data to demonstrate the parallel performance. © 2015 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc. PMID:26123630

Open Babel: An open chemical toolbox

PubMed Central

2011-01-01

Background A frequent problem in computational modeling is the interconversion of chemical structures between different formats. While standard interchange formats exist (for example, Chemical Markup Language) and de facto standards have arisen (for example, SMILES format), the need to interconvert formats is a continuing problem due to the multitude of different application areas for chemistry data, differences in the data stored by different formats (0D versus 3D, for example), and competition between software along with a lack of vendor-neutral formats. Results We discuss, for the first time, Open Babel, an open-source chemical toolbox that speaks the many languages of chemical data. Open Babel version 2.3 interconverts over 110 formats. The need to represent such a wide variety of chemical and molecular data requires a library that implements a wide range of cheminformatics algorithms, from partial charge assignment and aromaticity detection, to bond order perception and canonicalization. We detail the implementation of Open Babel, describe key advances in the 2.3 release, and outline a variety of uses both in terms of software products and scientific research, including applications far beyond simple format interconversion. Conclusions Open Babel presents a solution to the proliferation of multiple chemical file formats. In addition, it provides a variety of useful utilities from conformer searching and 2D depiction, to filtering, batch conversion, and substructure and similarity searching. For developers, it can be used as a programming library to handle chemical data in areas such as organic chemistry, drug design, materials science, and computational chemistry. It is freely available under an open-source license from http://openbabel.org. PMID:21982300

General Chemistry Collection for Students (CD-ROM), Abstract of Special Issue 16, 4th Edition

NASA Astrophysics Data System (ADS)

2000-07-01

The General Chemistry Collection contains both new and previously published JCE Software programs that are intended for use by introductory-level chemistry students. These peer-reviewed programs for Macintosh and for Windows are available on a single CD-ROM for convenient distribution to and access by students, and the CD may be adopted for students to purchase as they would a textbook. General Chemistry Collection covers a broad range of topics providing students with interesting information, tutorials, and simulations that will be useful to them as they study chemistry for the first time. There are 22 programs included in the General Chemistry Collection 4th Edition. Their titles and the general chemistry topics they cover are listed in Table 1. Features in This Edition General Chemistry Collection, 4th edition includes:

• Lessons for Introductory Chemistry and INQUAL-S, two new programs not previously published by JCE Software (abstracts appear below)
• Writing Electron Dot Structures (1) and Viscosity Measurement: A Virtual Experiment for Windows (2), two programs published individually by JCE Software
• Periodic Table Live! LE, a limited edition of Periodic Table Live!, 2nd Edition (3) (this replaces Chemistry Navigator (4) and Illustrated Periodic Table (5))
• Many of the programs from previous editions (6)1

Radiochemistry, PET Imaging, and the Internet of Chemical Things

DOE PAGES

Thompson, Stephen; Kilbourn, Michael R.; Scott, Peter J. H.

2016-08-16

The Internet of Chemical Things (IoCT), a growing network of computers, mobile devices, online resources, software suites, laboratory equipment, synthesis apparatus, analytical devices, and a host of other machines, all interconnected to users, manufacturers, and others through the infrastructure of the Internet, is changing how we do chemistry. While in its infancy across many chemistry laboratories and departments, it became apparent when considering our own work synthesizing radiopharmaceuticals for positron emission tomography (PET) that a more mature incarnation of the IoCT already exists. Finally, how does the IoCT impact our lives today, and what does it hold for the smartmore » (radio)chemical laboratories of the future?« less

Radiochemistry, PET Imaging, and the Internet of Chemical Things

DOE Office of Scientific and Technical Information (OSTI.GOV)

Thompson, Stephen; Kilbourn, Michael R.; Scott, Peter J. H.

The Internet of Chemical Things (IoCT), a growing network of computers, mobile devices, online resources, software suites, laboratory equipment, synthesis apparatus, analytical devices, and a host of other machines, all interconnected to users, manufacturers, and others through the infrastructure of the Internet, is changing how we do chemistry. While in its infancy across many chemistry laboratories and departments, it became apparent when considering our own work synthesizing radiopharmaceuticals for positron emission tomography (PET) that a more mature incarnation of the IoCT already exists. Finally, how does the IoCT impact our lives today, and what does it hold for the smartmore » (radio)chemical laboratories of the future?« less

Affordances of instrumentation in general chemistry laboratories

NASA Astrophysics Data System (ADS)

Sherman, Kristin Mary Daniels

The purpose of this study is to find out what students in the first chemistry course at the undergraduate level (general chemistry for science majors) know about the affordances of instrumentation used in the general chemistry laboratory and how their knowledge develops over time. Overall, students see the PASCO(TM) system as a useful and accurate measuring tool for general chemistry labs. They see the probeware as easy to use, portable, and able to interact with computers. Students find that the PASCO(TM) probeware system is useful in their general chemistry labs, more advanced chemistry labs, and in other science classes, and can be used in a variety of labs done in general chemistry. Students learn the affordances of the probeware through the lab manual, the laboratory teaching assistant, by trial and error, and from each other. The use of probeware systems provides lab instructors the opportunity to focus on the concepts illustrated by experiments and the opportunity to spend time discussing the results. In order to teach effectively, the instructor must know the correct name of the components involved, how to assemble and disassemble it correctly, how to troubleshoot the software, and must be able to replace broken or missing components quickly. The use of podcasts or Web-based videos should increase student understanding of affordances of the probeware.

Automatic Differentiation in Quantum Chemistry with Applications to Fully Variational Hartree-Fock.

PubMed

Tamayo-Mendoza, Teresa; Kreisbeck, Christoph; Lindh, Roland; Aspuru-Guzik, Alán

2018-05-23

Automatic differentiation (AD) is a powerful tool that allows calculating derivatives of implemented algorithms with respect to all of their parameters up to machine precision, without the need to explicitly add any additional functions. Thus, AD has great potential in quantum chemistry, where gradients are omnipresent but also difficult to obtain, and researchers typically spend a considerable amount of time finding suitable analytical forms when implementing derivatives. Here, we demonstrate that AD can be used to compute gradients with respect to any parameter throughout a complete quantum chemistry method. We present DiffiQult , a Hartree-Fock implementation, entirely differentiated with the use of AD tools. DiffiQult is a software package written in plain Python with minimal deviation from standard code which illustrates the capability of AD to save human effort and time in implementations of exact gradients in quantum chemistry. We leverage the obtained gradients to optimize the parameters of one-particle basis sets in the context of the floating Gaussian framework.

Automatic Differentiation in Quantum Chemistry with Applications to Fully Variational Hartree–Fock

PubMed Central

2018-01-01

Automatic differentiation (AD) is a powerful tool that allows calculating derivatives of implemented algorithms with respect to all of their parameters up to machine precision, without the need to explicitly add any additional functions. Thus, AD has great potential in quantum chemistry, where gradients are omnipresent but also difficult to obtain, and researchers typically spend a considerable amount of time finding suitable analytical forms when implementing derivatives. Here, we demonstrate that AD can be used to compute gradients with respect to any parameter throughout a complete quantum chemistry method. We present DiffiQult, a Hartree–Fock implementation, entirely differentiated with the use of AD tools. DiffiQult is a software package written in plain Python with minimal deviation from standard code which illustrates the capability of AD to save human effort and time in implementations of exact gradients in quantum chemistry. We leverage the obtained gradients to optimize the parameters of one-particle basis sets in the context of the floating Gaussian framework.

Teacher's Guide to SERAPHIM Software III. Modern Chemistry.

ERIC Educational Resources Information Center

Bogner, Donna J.

Designed to assist chemistry teachers in selecting appropriate software programs, this publication is the third in a series of six teacher's guides from Project SERAPHIM, a program sponsored by the National Science Foundation. This guide is keyed to the chapters of the text "Modern Chemistry." Program suggestions are arranged in the same…

Teacher's Guide to SERAPHIM Software IV Chemistry: A Modern Course.

ERIC Educational Resources Information Center

Bogner, Donna J.

Designed to assist chemistry teachers in selecting appropriate software programs, this publication is the fourth in a series of six teacher's guides from Project SERAPHIM, a program sponsored by the National Science Foundation. This guide is keyed to the chapters of the text "Chemistry: A Modern Course." Program suggestions are arranged…

Teacher's Guide to SERAPHIM Software VI. Chemistry: The Study of Matter.

ERIC Educational Resources Information Center

Bogner, Donna J.

Designed to assist chemistry teachers in selecting appropriate software programs, this publication is the sixth in a series of six teacher's guides from Project SERAPHIM, a program sponsored by the National Science Foundation. This guide is keyed to the chapters of the text "Chemistry: The Study of Matter." Program suggestions are…

Teacher's Guide to SERAPHIM Software V. Chemistry: The Central Science.

ERIC Educational Resources Information Center

Bogner, Donna J.

Designed to assist chemistry teachers in selecting appropriate software programs, this publication is the fifth in a series of six teacher's guides from Project SERAPHIM, a program sponsored by the National Science Foundation. This guide is keyed to the chapters of the text "Chemistry: The Central Science." Program suggestions are…

Drawing the PDB: Protein-Ligand Complexes in Two Dimensions.

PubMed

Stierand, Katrin; Rarey, Matthias

2010-12-09

The two-dimensional representation of molecules is a popular communication medium in chemistry and the associated scientific fields. Computational methods for drawing small molecules with and without manual investigation are well-established and widely spread in terms of numerous software tools. Concerning the planar depiction of molecular complexes, there is considerably less choice. We developed the software PoseView, which automatically generates two-dimensional diagrams of macromolecular complexes, showing the ligand, the interactions, and the interacting residues. All depicted molecules are drawn on an atomic level as structure diagrams; thus, the output plots are clearly structured and easily readable for the scientist. We tested the performance of PoseView in a large-scale application on nearly all druglike complexes of the PDB (approximately 200000 complexes); for more than 92% of the complexes considered for drawing, a layout could be computed. In the following, we will present the results of this application study.

Using Mathematical Software to Introduce Fourier Transforms in Physical Chemistry to Develop Improved Understanding of Their Applications in Analytical Chemistry

ERIC Educational Resources Information Center

Miller, Tierney C.; Richardson, John N.; Kegerreis, Jeb S.

2016-01-01

This manuscript presents an exercise that utilizes mathematical software to explore Fourier transforms in the context of model quantum mechanical systems, thus providing a deeper mathematical understanding of relevant information often introduced and treated as a "black-box" in analytical chemistry courses. The exercise is given to…

The 1985 pittsburgh conference: a special instrumentation report.

PubMed

1985-03-29

For the first time in its 36 years of operation, the Pittsburgh Conference and Exposition on Analytical Chemistry and Applied Spectroscopy had a sharp drop in attendance-down 16 percent to 20,731. That loss was attributed to the fact that the meeting was held in New Orleans for the first time, and most of the lost attendees were students and young professionals who had previously come for only 1 day. The number of exhibitors and the number of booths, however, were both up about 15 percent, to 730 and 1856, respectively. A large proportion of that increase was contributed by foreign companies exhibiting for the first time, but there were also some well-known names, such as General Electric and Xerox, making first forays into analytical chemistry. There was also a sharp increase in the number and type of instruments displayed. "The key skill now in analytical chemistry," says Perkin-Elmer president Horace McDonell, Jr., "may be simply finding the right tool to obtain the answers you need." The predominant theme of the show, as it has been for the past few years, was automation of both laboratories and instruments. That trend is having major effects in chemical laboratories, but it is also affecting the instrument companies themselves. At large companies such as Varian, Beckman, and Perkin-Elmer, as much as 50 percent of the research and development budget is now going toward development of software-a much higher percentage than it was even 5 years ago. Another trend in automation also seemed clear at the show. As recently as 2 or 3 years ago, much of the available software for chemistry was designed for Apple and similar computers. Now, the laboratory standard is the IBM PC. As a representative of another company that manufactures computers noted with only slight exaggeration, "There's probably not a booth on the floor that doesn't have one."

Los Alamos National Security, LLC Request for Information on how industry may partner with the Laboratory on KIVA software.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mcdonald, Kathleen Herrera

2016-02-29

KIVA is a family of Fortran-based computational fluid dynamics software developed by LANL. The software predicts complex fuel and air flows as well as ignition, combustion, and pollutant-formation processes in engines. The KIVA models have been used to understand combustion chemistry processes, such as auto-ignition of fuels, and to optimize diesel engines for high efficiency and low emissions. Fuel economy is heavily dependent upon engine efficiency, which in turn depends to a large degree on how fuel is burned within the cylinders of the engine. Higher in-cylinder pressures and temperatures lead to increased fuel economy, but they also create moremore » difficulty in controlling the combustion process. Poorly controlled and incomplete combustion can cause higher levels of emissions and lower engine efficiencies.« less

Macedonian journal of chemistry and chemical engineering: open journal systems--editor's perspective.

PubMed

Zdravkovski, Zoran

2014-01-01

The development and availability of personal computers and software as well as printing techniques in the last twenty years have made a profound change in the publication of scientific journals. Additionally, the Internet in the last decade has revolutionized the publication process to the point of changing the basic paradigm of printed journals. The Macedonian Journal of Chemistry and Chemical Engineering in its 40-year history has adopted and adapted to all these transformations. In order to keep up with the inevitable changes, as editor-in-chief I felt my responsibility was to introduce an electronic editorial managing of the journal. The choice was between commercial and open source platforms, and because of the limited funding of the journal we chose the latter. We decided on Open Journal Systems, which provided online submission and management of all content, had flexible configuration--requirements, sections, review process, etc., had options for comprehensive indexing, offered various reading tools, had email notification and commenting ability for readers, had an option for thesis abstracts and was installed locally. However, since there is limited support it requires a moderate computer knowledge/skills and effort in order to set up. Overall, it is an excellent editorial platform and a convenient solution for journals with a low budget or journals that do not want to spend their resources on commercial platforms or simply support the idea of open source software.

Computational Science at the Argonne Leadership Computing Facility

NASA Astrophysics Data System (ADS)

Romero, Nichols

2014-03-01

The goal of the Argonne Leadership Computing Facility (ALCF) is to extend the frontiers of science by solving problems that require innovative approaches and the largest-scale computing systems. ALCF's most powerful computer - Mira, an IBM Blue Gene/Q system - has nearly one million cores. How does one program such systems? What software tools are available? Which scientific and engineering applications are able to utilize such levels of parallelism? This talk will address these questions and describe a sampling of projects that are using ALCF systems in their research, including ones in nanoscience, materials science, and chemistry. Finally, the ways to gain access to ALCF resources will be presented. This research used resources of the Argonne Leadership Computing Facility at Argonne National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under contract DE-AC02-06CH11357.

Follow up: Compound data sets and software tools for chemoinformatics and medicinal chemistry applications: update and data transfer.

PubMed

Hu, Ye; Bajorath, Jürgen

2014-01-01

In 2012, we reported 30 compound data sets and/or programs developed in our laboratory in a data article and made them freely available to the scientific community to support chemoinformatics and computational medicinal chemistry applications. These data sets and computational tools were provided for download from our website. Since publication of this data article, we have generated 13 new data sets with which we further extend our collection of publicly available data and tools. Due to changes in web servers and website architectures, data accessibility has recently been limited at times. Therefore, we have also transferred our data sets and tools to a public repository to ensure full and stable accessibility. To aid in data selection, we have classified the data sets according to scientific subject areas. Herein, we describe new data sets, introduce the data organization scheme, summarize the database content and provide detailed access information in ZENODO (doi: 10.5281/zenodo.8451 and doi:10.5281/zenodo.8455).

Compositional Effects on Nickel-Base Superalloy Single Crystal Microstructures

NASA Technical Reports Server (NTRS)

MacKay, Rebecca A.; Gabb, Timothy P.; Garg,Anita; Rogers, Richard B.; Nathal, Michael V.

2012-01-01

Fourteen nickel-base superalloy single crystals containing 0 to 5 wt% chromium (Cr), 0 to 11 wt% cobalt (Co), 6 to 12 wt% molybdenum (Mo), 0 to 4 wt% rhenium (Re), and fixed amounts of aluminum (Al) and tantalum (Ta) were examined to determine the effect of bulk composition on basic microstructural parameters, including gamma' solvus, gamma' volume fraction, volume fraction of topologically close-packed (TCP) phases, phase chemistries, and gamma - gamma'. lattice mismatch. Regression models were developed to describe the influence of bulk alloy composition on the microstructural parameters and were compared to predictions by a commercially available software tool that used computational thermodynamics. Co produced the largest change in gamma' solvus over the wide compositional range used in this study, and Mo produced the largest effect on the gamma lattice parameter and the gamma - gamma' lattice mismatch over its compositional range, although Re had a very potent influence on all microstructural parameters investigated. Changing the Cr, Co, Mo, and Re contents in the bulk alloy had a significant impact on their concentrations in the gamma matrix and, to a smaller extent, in the gamma' phase. The gamma phase chemistries exhibited strong temperature dependencies that were influenced by the gamma and gamma' volume fractions. A computational thermodynamic modeling tool significantly underpredicted gamma' solvus temperatures and grossly overpredicted the amount of TCP phase at 982 C. Furthermore, the predictions by the software tool for the gamma - gamma' lattice mismatch were typically of the wrong sign and magnitude, but predictions could be improved if TCP formation was suspended within the software program. However, the statistical regression models provided excellent estimations of the microstructural parameters based on bulk alloy composition, thereby demonstrating their usefulness.

Software Integration in Multi-scale Simulations: the PUPIL System

NASA Astrophysics Data System (ADS)

Torras, J.; Deumens, E.; Trickey, S. B.

2006-10-01

The state of the art for computational tools in both computational chemistry and computational materials physics includes many algorithms and functionalities which are implemented again and again. Several projects aim to reduce, eliminate, or avoid this problem. Most such efforts seem to be focused within a particular specialty, either quantum chemistry or materials physics. Multi-scale simulations, by their very nature however, cannot respect that specialization. In simulation of fracture, for example, the energy gradients that drive the molecular dynamics (MD) come from a quantum mechanical treatment that most often derives from quantum chemistry. That “QM” region is linked to a surrounding “CM” region in which potentials yield the forces. The approach therefore requires the integration or at least inter-operation of quantum chemistry and materials physics algorithms. The same problem occurs in “QM/MM” simulations in computational biology. The challenge grows if pattern recognition or other analysis codes of some kind must be used as well. The most common mode of inter-operation is user intervention: codes are modified as needed and data files are managed “by hand” by the user (interactively and via shell scripts). User intervention is however inefficient by nature, difficult to transfer to the community, and prone to error. Some progress (e.g Sethna’s work at Cornell [C.R. Myers et al., Mat. Res. Soc. Symp. Proc., 538(1999) 509, C.-S. Chen et al., Poster presented at the Material Research Society Meeting (2000)]) has been made on using Python scripts to achieve a more efficient level of interoperation. In this communication we present an alternative approach to merging current working packages without the necessity of major recoding and with only a relatively light wrapper interface. The scheme supports communication among the different components required for a given multi-scale calculation and access to the functionalities of those components for the potential user. A general main program allows the management of every package with a special communication protocol between their interfaces following the directives introduced by the user which are stored in an XML structured file. The initial prototype of the PUPIL (Program for User Packages Interfacing and Linking) system has been done using Java as a fast, easy prototyping object oriented (OO) language. In order to test it, we have applied this prototype to a previously studied problem, the fracture of a silica nanorod. We did so joining two different packages to do a QM/MD calculation. The results show the potential for this software system to do different kind of simulations and its simplicity of maintenance.

Chemistry Comes Alive! Vol. 3: Abstract of Special Issue 23 on CD-ROM

NASA Astrophysics Data System (ADS)

Jacobsen, Jerrold J.; Moore, John W.

1999-09-01

Literature Cited

1. Jacobsen, J. J.; Moore, J. W. Chemistry Comes Alive! Vol. 1 [CD-ROM]; J. Chem. Educ. Software 1998, SP 18.

2. Jacobsen, J. J.; Moore, J. W. Chemistry Comes Alive! Vol. 2 [CD-ROM]; J. Chem. Educ. Software 1998, SP 21.

3. Moore, J. W.; Jacobsen, J. J.; Hunsberger, L. R.; Gammon, S. D.; Jetzer, K. H.; Zimmerman, J. ChemDemos Videodisc; J. Chem. Educ. Software 1994, SP 8.

4. Moore, J. W.; Jacobsen, J. J.; Jetzer, K. H.; Gilbert, G.; Mattes, F.; Phillips, D.; Lisensky, G.; Zweerink, G. ChemDemos II; J. Chem. Educ. Software 1996, SP 14.

5. Jacobsen, J. J.; Jetzer, K. H.; Patani, N.; Zimmerman, J. Titration Techniques Videodisc; J. Chem. Educ. Software 1995, SP9.

Multicore Challenges and Benefits for High Performance Scientific Computing

DOE PAGES

Nielsen, Ida M. B.; Janssen, Curtis L.

2008-01-01

Until recently, performance gains in processors were achieved largely by improvements in clock speeds and instruction level parallelism. Thus, applications could obtain performance increases with relatively minor changes by upgrading to the latest generation of computing hardware. Currently, however, processor performance improvements are realized by using multicore technology and hardware support for multiple threads within each core, and taking full advantage of this technology to improve the performance of applications requires exposure of extreme levels of software parallelism. We will here discuss the architecture of parallel computers constructed from many multicore chips as well as techniques for managing the complexitymore » of programming such computers, including the hybrid message-passing/multi-threading programming model. We will illustrate these ideas with a hybrid distributed memory matrix multiply and a quantum chemistry algorithm for energy computation using Møller–Plesset perturbation theory.« less

Combinatorial computational chemistry approach for materials design: applications in deNOx catalysis, Fischer-Tropsch synthesis, lanthanoid complex, and lithium ion secondary battery.

PubMed

Koyama, Michihisa; Tsuboi, Hideyuki; Endou, Akira; Takaba, Hiromitsu; Kubo, Momoji; Del Carpio, Carlos A; Miyamoto, Akira

2007-02-01

Computational chemistry can provide fundamental knowledge regarding various aspects of materials. While its impact in scientific research is greatly increasing, its contributions to industrially important issues are far from satisfactory. In order to realize industrial innovation by computational chemistry, a new concept "combinatorial computational chemistry" has been proposed by introducing the concept of combinatorial chemistry to computational chemistry. This combinatorial computational chemistry approach enables theoretical high-throughput screening for materials design. In this manuscript, we review the successful applications of combinatorial computational chemistry to deNO(x) catalysts, Fischer-Tropsch catalysts, lanthanoid complex catalysts, and cathodes of the lithium ion secondary battery.

Northwest Trajectory Analysis Capability: A Platform for Enhancing Computational Biophysics Analysis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Peterson, Elena S.; Stephan, Eric G.; Corrigan, Abigail L.

2008-07-30

As computational resources continue to increase, the ability of computational simulations to effectively complement, and in some cases replace, experimentation in scientific exploration also increases. Today, large-scale simulations are recognized as an effective tool for scientific exploration in many disciplines including chemistry and biology. A natural side effect of this trend has been the need for an increasingly complex analytical environment. In this paper, we describe Northwest Trajectory Analysis Capability (NTRAC), an analytical software suite developed to enhance the efficiency of computational biophysics analyses. Our strategy is to layer higher-level services and introduce improved tools within the user’s familiar environmentmore » without preventing researchers from using traditional tools and methods. Our desire is to share these experiences to serve as an example for effectively analyzing data intensive large scale simulation data.« less

Applications of large-scale density functional theory in biology

NASA Astrophysics Data System (ADS)

Cole, Daniel J.; Hine, Nicholas D. M.

2016-10-01

Density functional theory (DFT) has become a routine tool for the computation of electronic structure in the physics, materials and chemistry fields. Yet the application of traditional DFT to problems in the biological sciences is hindered, to a large extent, by the unfavourable scaling of the computational effort with system size. Here, we review some of the major software and functionality advances that enable insightful electronic structure calculations to be performed on systems comprising many thousands of atoms. We describe some of the early applications of large-scale DFT to the computation of the electronic properties and structure of biomolecules, as well as to paradigmatic problems in enzymology, metalloproteins, photosynthesis and computer-aided drug design. With this review, we hope to demonstrate that first principles modelling of biological structure-function relationships are approaching a reality.

Miscellaneous Topics in Computer-Aided Drug Design: Synthetic Accessibility and GPU Computing, and Other Topics.

PubMed

Fukunishi, Yoshifumi; Mashimo, Tadaaki; Misoo, Kiyotaka; Wakabayashi, Yoshinori; Miyaki, Toshiaki; Ohta, Seiji; Nakamura, Mayu; Ikeda, Kazuyoshi

2016-01-01

Computer-aided drug design is still a state-of-the-art process in medicinal chemistry, and the main topics in this field have been extensively studied and well reviewed. These topics include compound databases, ligand-binding pocket prediction, protein-compound docking, virtual screening, target/off-target prediction, physical property prediction, molecular simulation and pharmacokinetics/pharmacodynamics (PK/PD) prediction. Message and Conclusion: However, there are also a number of secondary or miscellaneous topics that have been less well covered. For example, methods for synthesizing and predicting the synthetic accessibility (SA) of designed compounds are important in practical drug development, and hardware/software resources for performing the computations in computer-aided drug design are crucial. Cloud computing and general purpose graphics processing unit (GPGPU) computing have been used in virtual screening and molecular dynamics simulations. Not surprisingly, there is a growing demand for computer systems which combine these resources. In the present review, we summarize and discuss these various topics of drug design.

Miscellaneous Topics in Computer-Aided Drug Design: Synthetic Accessibility and GPU Computing, and Other Topics

PubMed Central

Fukunishi, Yoshifumi; Mashimo, Tadaaki; Misoo, Kiyotaka; Wakabayashi, Yoshinori; Miyaki, Toshiaki; Ohta, Seiji; Nakamura, Mayu; Ikeda, Kazuyoshi

2016-01-01

Abstract: Background Computer-aided drug design is still a state-of-the-art process in medicinal chemistry, and the main topics in this field have been extensively studied and well reviewed. These topics include compound databases, ligand-binding pocket prediction, protein-compound docking, virtual screening, target/off-target prediction, physical property prediction, molecular simulation and pharmacokinetics/pharmacodynamics (PK/PD) prediction. Message and Conclusion: However, there are also a number of secondary or miscellaneous topics that have been less well covered. For example, methods for synthesizing and predicting the synthetic accessibility (SA) of designed compounds are important in practical drug development, and hardware/software resources for performing the computations in computer-aided drug design are crucial. Cloud computing and general purpose graphics processing unit (GPGPU) computing have been used in virtual screening and molecular dynamics simulations. Not surprisingly, there is a growing demand for computer systems which combine these resources. In the present review, we summarize and discuss these various topics of drug design. PMID:27075578

Leveraging e-Science infrastructure for electrochemical research.

PubMed

Peachey, Tom; Mashkina, Elena; Lee, Chong-Yong; Enticott, Colin; Abramson, David; Bond, Alan M; Elton, Darrell; Gavaghan, David J; Stevenson, Gareth P; Kennedy, Gareth F

2011-08-28

As in many scientific disciplines, modern chemistry involves a mix of experimentation and computer-supported theory. Historically, these skills have been provided by different groups, and range from traditional 'wet' laboratory science to advanced numerical simulation. Increasingly, progress is made by global collaborations, in which new theory may be developed in one part of the world and applied and tested in the laboratory elsewhere. e-Science, or cyber-infrastructure, underpins such collaborations by providing a unified platform for accessing scientific instruments, computers and data archives, and collaboration tools. In this paper we discuss the application of advanced e-Science software tools to electrochemistry research performed in three different laboratories--two at Monash University in Australia and one at the University of Oxford in the UK. We show that software tools that were originally developed for a range of application domains can be applied to electrochemical problems, in particular Fourier voltammetry. Moreover, we show that, by replacing ad-hoc manual processes with e-Science tools, we obtain more accurate solutions automatically.

Chemistry Comes Alive!, Volume 4: Abstract of Special Issue 25 on CD-ROM

NASA Astrophysics Data System (ADS)

Jacobsen, Jerrold J.; Bain, Gordon; Bruce, Kara; Moore, John W.

2000-06-01

The answers can be found on p676 of the PDF version of the Table of Contents. Chemistry Comes Alive!, Volume 4 is the fourth in a series of CD-ROMs for Macintosh and Windows computers. (Chemistry Comes Alive!, Volumes 1, 2, and 3 (1-3), are also available from JCE Software.) Volume 4 contains two main topics, Reactions in Aqueous Solution and Reactions of the Elements. Chemistry truly does come to life through this collection of pictures, animations, and movies depicting chemical reactions. Topic I. Reactions in Aqueous Solution Reactions in Aqueous Solution includes video of the mixing and subsequent reaction, if any, of aqueous solutions of inorganic compounds. The compounds and ions included are listed below. Reactions with a specific compound can be accessed either by selecting the compound from an alphabetical list of the compounds or from a matrix of reactions. There are more than 200 movies of reactions from which to choose. There are also still images of each reaction. Reactions are shown in which reactants are mixed in either order; there are images of solution 2 being added to solution 1 as well as images of solution 1 being added to solution 2. In addition to videos of reactions, a quiz is available in which a matrix of unknown solutions is presented. Students attempt to identify the solutions by viewing video of each unknown solution as it is mixed with another unknown solution. Students may compare their observations from mixing the unknowns with reactions of known solutions. Topic II. Reactions of the Elements Reactions of the Elements includes video of the elements reacting with air, water, acids, and base. (This video is also used in JCE Software's popular Periodic Table Live! (4) and is included here to allow you greater freedom to use the video in your own presentations under the Chemistry Comes Alive! license.) In addition you may purchase an additional license that allows you to place all or a portion of the video on your WWW site. Contact JCE Software for more details. Chemistry Comes Alive! Volume 4: Reactions in Aqueous Solution Compounds and Ions Ammonia, NH3 Barium chloride, BaCl2 Cadmium nitrate, Cd(NO3)2 Chromium(III) chloride, CrCl3 Cobalt(II) chloride, CoCl2 Copper(II) nitrate, Cu(NO3)2 Copper(II) sulfate, CuSO4 Hydrochloric acid, HCl Iron(II) ion, Fe2+ Iron(III) ion, Fe3+ Lead(II) nitrate, Pb(NO3)2 Manganese(II) chloride, MnCl2 Mercury(I) nitrate, Hg2(NO3)2 Mercury(II) ion, Hg2+ Nickel(II) nitrate, Ni(NO3)2 Silver nitrate, AgNO3 Sodium bromide, NaBr Sodium carbonate, Na2CO3 Sodium chloride, NaCl Sodium hydroxide, NaOH Sodium iodide, NaI Sodium sulfate, Na2SO4 Sodium sulfide, Na2S Strontium chloride, SrCl2 Sulfuric acid, H2SO4 Zinc nitrate, Zn(NO3)2 About the Chemistry Comes Alive! Series In Chemistry Comes Alive!, the emphasis is on the chemistry. Reactions are shown close up. Only where scale is important can more than the demonstrator's hands be seen. Most movies in Chemistry Comes Alive! include a voice-over narration and the sound of a reaction is included when it is important. Reactions or demonstrations have been chosen because they illustrate an important aspect of chemistry, involve substances or equipment that are not available in many schools, or are hazardous or cause problems of disposal or cleanup. All are certain to stimulate students' curiosity and help them learn. The Chemistry Comes Alive! series is divided into several CD volumes on related topics as recommended by a group of chemistry educators. How to Use This CD-ROM The Chemistry Comes Alive! CD-ROMs are organized in the manner of a World Wide Web site. You access their contents with a browser such as Netscape Navigator or Microsoft Internet Explorer. Chemistry Comes Alive! Volume 4 provides links to JCE Online where you can find information about other Chemistry Comes Alive! volumes. JCE Software hopes you will let us know how you use Chemistry Comes Alive! in your classroom so that we can share with others contributed ideas, lessons, or instructional materials that utilize Chemistry Comes Alive! The movies on this CD-ROM are QuickTime movies. In addition to viewing with a WWW browser, the video can be played directly using QuickTime MoviePlayer. Images from the CD can be easily incorporated into multimedia presentations or lessons. Use of the Bookmark function of the Web browser is a particularly convenient method of organizing material for a lecture or for a student lesson. Remember that an additional license must be purchased before you place video from any CCA! volume on your local WWW server. Images of the reactions of potassium, selected from movies on Reactions of the Elements Acknowledgments Funding for Chemistry Comes Alive! was provided by the National Science Foundation, New Traditions, grant DUE-9455928 and National Science Foundation, Instructional Materials Development grant ESI-9154099. Many individuals made significant contributions to the development of this project. These include Alton Banks, North Carolina State University; Joe March, University of Alabama at Birmingham. Price and Ordering An order form is inserted in this issue that provides prices and other ordering information. If this card is not available or if you need additional information, contact JCE Software, University of Wisconsin-Madison, 1101 University Avenue, Madison, WI 53706-1396; phone; 608/262-5153 or 800/991-5534; fax: 608/265-8094; email: jcesoft@chem.wisc.edu. Information about all our publications (including abstracts, descriptions, updates) is available from our World Wide Web site. Literature Cited

1. Jacobsen, J. J.; Moore, J. W. Chemistry Comes Alive! Vol. 1; J. Chem. Educ. Software 1998, SP 18.
2. Jacobsen, J. J.; Moore, J. W. Chemistry Comes Alive! Vol. 2; J. Chem. Educ. Software 1998, SP 21.
3. Jacobsen, J. J.; Moore, J. W. Chemistry Comes Alive! Vol. 3; J. Chem. Educ. Software 2000, SP 23.
4. Banks, A. J.; Holmes, J. L.; Jacobsen, J. J.; Kotz, J. C.; Moore, J. W.; Robinson, W. R.; Schatz, P. F.; Tweedale, J.; Young, S. Periodic Table Live! 2nd Edition; J. Chem. Educ. Software 1999, SP17.

Evolution of computational chemistry, the "launch pad" to scientific computational models: The early days from a personal account, the present status from the TACC-2012 congress, and eventual future applications from the global simulation approach

NASA Astrophysics Data System (ADS)

Clementi, Enrico

2012-06-01

This is the introductory chapter to the AIP Proceedings volume "Theory and Applications of Computational Chemistry: The First Decade of the Second Millennium" where we discuss the evolution of "computational chemistry". Very early variational computational chemistry developments are reported in Sections 1 to 7, and 11, 12 by recalling some of the computational chemistry contributions by the author and his collaborators (from late 1950 to mid 1990); perturbation techniques are not considered in this already extended work. Present day's computational chemistry is partly considered in Sections 8 to 10 where more recent studies by the author and his collaborators are discussed, including the Hartree-Fock-Heitler-London method; a more general discussion on present day computational chemistry is presented in Section 14. The following chapters of this AIP volume provide a view of modern computational chemistry. Future computational chemistry developments can be extrapolated from the chapters of this AIP volume; further, in Sections 13 and 15 present an overall analysis on computational chemistry, obtained from the Global Simulation approach, by considering the evolution of scientific knowledge confronted with the opportunities offered by modern computers.

Virtually going green: The role of quantum computational chemistry in reducing pollution and toxicity in chemistry

NASA Astrophysics Data System (ADS)

Stevens, Jonathan

2017-07-01

Continuing advances in computational chemistry has permitted quantum mechanical calculation to assist in research in green chemistry and to contribute to the greening of chemical practice. Presented here are recent examples illustrating the contribution of computational quantum chemistry to green chemistry, including the possibility of using computation as a green alternative to experiments, but also illustrating contributions to greener catalysis and the search for greener solvents. Examples of applications of computation to ambitious projects for green synthetic chemistry using carbon dioxide are also presented.

The Iodine Spectrum: A New Look at an Old Topic

NASA Astrophysics Data System (ADS)

Long, George; Sauder, Deborah; Shalhoub, George M.; Stout, Roland; Hamby Towns, Marcy; Zielinski, Theresa Julia

1999-06-01

This paper describes a new approach to the traditional iodine gas absorption spectrum experiment often performed in undergraduate physical chemistry labs. The approach is student centered and designed to emphasize the conceptual richness in this classic experiment. It gives students the opportunity to examine the conceptual and mathematical connections between spectroscopic data and quantum models by organizing the material in conceptual chunks, which they work through sequentially. Students use symbolic mathematics software, Mathcad, to expedite the sophisticated numerical calculations required. The curricular chunks were specifically constructed to make the sophisticated concepts embedded in the project accessible. The focus activities remind the students of information they already know and require them to employ both paper and pencil and computer worksheets to complete calculations. Five Mathcad templates provide a rich mathematical treatment of the topics in this experiment. This paper describes how the documents MorsePotential.mcd, BirgeSponer.mcd, IodineSpectrum.mcd, FranckCondonBackground.mcd, and FranckCondonComputation.mcd are used during the three weeks in which this experiment can be performed by a typical physical chemistry student. Although originally designed to use the WWW to disseminate information and promote interaction among physical chemistry students at geographically dispersed institutions, this segmented focus-question approach to the iodine experiment has also been used by a physical chemistry class at a single campus. In both formats, faculty noticed decreased anxiety of the students towards the experiment and an increase in the quality of laboratory reports that indicated better understanding of the chemical concepts.

Interactive Computer Visualization in the Introductory Chemistry Curriculum

NASA Astrophysics Data System (ADS)

Bragin, Victoria M.

1996-08-01

Increasingly, chemistry instructors, especially in two-year colleges, find themselves teaching classes where there is great disparity in the academic preparation of the students and where even those students with good mathematics and basic science backgrounds have poor English language and communication skills. This project explores the use of technological innovations to facilitate learning in introductory chemistry courses by those with a poor academic background, while also challenging those prepared to master the curriculum. An additional objective is to improve the communication skills of all students. Material is presented visually and in as engaging a fashion as possible, students are provided ready access to relevant information about the course content in ways that are adapted to their individual learning styles, and collaborative learning is encouraged, especially among those who work and live at a distance from campus. The chief tactics employed are: Development of software that can be customized to meet the varying needs of individual students, courses, and instructors. Use of simulations that, while not replacing laboratory bench experiments, allow students to practice important laboratory techniques and observe the physical behavior of chemical systems. Use of software that allows students to explore the molecular basis of chemical phenomena. Use of software that allows students to display and analyze data in ways that facilitate drawing general conclusions about the quantitative relationships between observable properties. Use of the computer as a communications device. The ability to customize software is important in adapting to different learning styles and in encouraging students to learn by discovery. For example, TitrationLab was developed so that the material may merely be presented empirically or in ways in which the principles of equilibrium are demonstrated. At the advanced level, automatically generated titration curves are used to determine acid/base dissociation constants. Several curves may be superimposed to enable visual comparison and emphasize the effect of acid/base strength on overall curve shape. At the simplest level, the user determines the equivalents of an unknown acid or base using an indicator, and titration curves are not shown. When an inappropriate indicator is chosen and the student discovers, for example, that a color change occurs even when significantly less than the equivalent amount of titrant is added, this becomes a point of departure for explaining the chemical functioning of an indicator and how to select the proper one for a particular analysis. The student interfaces with TitrationLab through interactive representations of traditional laboratory apparatus displayed on the screen so as to simulate actual laboratory manipulations, and the student is made aware of the consequences of mistakes common among novices in the laboratory, such as forgetting to add the indicator, allowing the buret contents to fall below the zero level, etc. Comprehension of abstract concepts is facilitated by the use of computer- generated displays. It'sAGas! is a newly developed hard-sphere simulation of the behavior of gas molecules demonstrating the basic principles of the kinetic molecular theory of gases. The concept of pressure as the rate of component particle collisions is made more vivid by having sound accompany collisions. The effect of changing conditions such as temperature on molecular properties, such as velocity, or of changing container size on the frequency of particle collisions is vividly illustrated. RasMol, shareware by Roger Sayle, allows the user to manipulate the computer representation of a molecule with intuitive mouse commands in a way that facilitates exploration of concepts such as the relationship between symmetry and dipole moment. The multitasking capability of the operating system used in the project allows simultaneous execution of software like RasMol and related applications such as one on VSEPR. Computer-fitting of smooth curves to experimental data was a new experience for many students. In the second semester general chemistry course, students determined the equivalence points from the first derivative of a curve fit to their experimental measurements. Points of inflection, maxima, minima, and other mathematical parameters now had a real meaning in terms of observable properties of the physical systems being studied, and many students voiced satisfaction in applying what they had learned in mathematics classes to analyzing data collected in the science laboratory. A commercial spreadsheet with a scripting language is used for data analysis. Students enter their experimental data and calculated results. The script indicates if their result is correct within reasonable limits of error but does not perform the calculations for them. Most students opt to use this application even though it is not required. A bulletin board system (ChemistryBBS) with a graphical user interface has been created in which students post questions on course material and other students or faculty post answers or suggestions. ChemistryBBS encourages participation by those who do not speak up in class as well as by those whose spoken English is imperfect. Students use e-mail to hand in homework and laboratory reports. They particularly enjoy the ease with which graphics can be incorporated into text documents, and many students produce professional looking reports. Other courseware in various stages of development include Dimensions (dimensional analysis), MindYourSigFigs (use of significant figures in measurements), What'sInAName (inorganic nomenclature), PeriodicTable (an interactive handbook of periodic properties of the elements), RedoxReactions, ElectrochemicalCells, and Carbon-13NMR. A commercial application that captures screen images and sound is used to develop custom lesson modules adapted to the learning styles of individual students and made available over the computer network. Use of network-based applications will be greatly expanded in the immediate future with adoption of CAPA (Computer-Assisted Personalized Assignment), a software tool developed by Michigan State University for implementing a computer-assisted personalized approach to homework assignments, quizzes, and even examinations. The NEXTSTEP operating system used exclusively during this initial phase of the project is a UNIX-based software development environment that is extremely developer- and user-friendly and has excellent multitasking, multimedia, e-mail, and communications capabilities. It operates on a local area network consisting of six 486 and Pentium workstations, a printer, and a scanner. A recent grant from the Ralph M. Parsons Foundation will add 10 workstations and software to accommodate additional students and courses. The new workstations will have both Windows NT and the NEXTSTEP operating system installed, as applications developed under the latter are readily transported to the former through use of OPENSTEP objects. Acknowledgment. The author is grateful to the National Science Foundation Division of Undergraduate Education for support of this project through Grant No. DUE9350851 from the Instrumentation and Laboratory Improvement Program and Grant No. DUE9354531 from the Course and Curriculum Development Program.

Collaboration Between NASA Centers of Excellence on Autonomous System Software Development

NASA Technical Reports Server (NTRS)

Goodrich, Charles H.; Larson, William E.; Delgado, H. (Technical Monitor)

2001-01-01

Software for space systems flight operations has its roots in the early days of the space program when computer systems were incapable of supporting highly complex and flexible control logic. Control systems relied on fast data acquisition and supervisory control from a roomful of systems engineers on the ground. Even though computer hardware and software has become many orders of magnitude more capable, space systems have largely adhered to this original paradigm In an effort to break this mold, Kennedy Space Center (KSC) has invested in the development of model-based diagnosis and control applications for ten years having broad experience in both ground and spacecraft systems and software. KSC has now partnered with Ames Research Center (ARC), NASA's Center of Excellence in Information Technology, to create a new paradigm for the control of dynamic space systems. ARC has developed model-based diagnosis and intelligent planning software that enables spacecraft to handle most routine problems automatically and allocate resources in a flexible way to realize mission objectives. ARC demonstrated the utility of onboard diagnosis and planning with an experiment aboard Deep Space I in 1999. This paper highlights the software control system collaboration between KSC and ARC. KSC has developed a Mars In-situ Resource Utilization testbed based on the Reverse Water Gas Shift (RWGS) reaction. This plant, built in KSC's Applied Chemistry Laboratory, is capable of producing the large amount of Oxygen that would be needed to support a Human Mars Mission. KSC and ARC are cooperating to develop an autonomous, fault-tolerant control system for RWGS to meet the need for autonomy on deep space missions. The paper will also describe how the new system software paradigm will be applied to Vehicle Health Monitoring, tested on the new X vehicles and integrated into future launch processing systems.

Enabling Co-Design of Multi-Layer Exascale Storage Architectures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Carothers, Christopher

Growing demands for computing power in applications such as energy production, climate analysis, computational chemistry, and bioinformatics have propelled computing systems toward the exascale: systems with 10 18 floating-point operations per second. These systems, to be designed and constructed over the next decade, will create unprecedented challenges in component counts, power consumption, resource limitations, and system complexity. Data storage and access are an increasingly important and complex component in extreme-scale computing systems, and significant design work is needed to develop successful storage hardware and software architectures at exascale. Co-design of these systems will be necessary to find the best possiblemore » design points for exascale systems. The goal of this work has been to enable the exploration and co-design of exascale storage systems by providing a detailed, accurate, and highly parallel simulation of exascale storage and the surrounding environment. Specifically, this simulation has (1) portrayed realistic application checkpointing and analysis workloads, (2) captured the complexity, scale, and multilayer nature of exascale storage hardware and software, and (3) executed in a timeframe that enables “what if'” exploration of design concepts. We developed models of the major hardware and software components in an exascale storage system, as well as the application I/O workloads that drive them. We used our simulation system to investigate critical questions in reliability and concurrency at exascale, helping guide the design of future exascale hardware and software architectures. Additionally, we provided this system to interested vendors and researchers so that others can explore the design space. We validated the capabilities of our simulation environment by configuring the simulation to represent the Argonne Leadership Computing Facility Blue Gene/Q system and comparing simulation results for application I/O patterns to the results of executions of these I/O kernels on the actual system.« less

The AP Descriptive Chemistry Question: Student Errors

ERIC Educational Resources Information Center

Crippen, Kent; Brooks, David W.

2005-01-01

For over a decade, the authors have been involved in a design theory experiment providing software for high school students preparing for the descriptive question on the Advanced Placement (AP) chemistry examination. Since 1997, the software has been available as a Web site offering repeatable practice. This study describes a 4-year project during…

ChiMS: Open-source instrument control software platform on LabVIEW for imaging/depth profiling mass spectrometers.

PubMed

Cui, Yang; Hanley, Luke

2015-06-01

ChiMS is an open-source data acquisition and control software program written within LabVIEW for high speed imaging and depth profiling mass spectrometers. ChiMS can also transfer large datasets from a digitizer to computer memory at high repetition rate, save data to hard disk at high throughput, and perform high speed data processing. The data acquisition mode generally simulates a digital oscilloscope, but with peripheral devices integrated for control as well as advanced data sorting and processing capabilities. Customized user-designed experiments can be easily written based on several included templates. ChiMS is additionally well suited to non-laser based mass spectrometers imaging and various other experiments in laser physics, physical chemistry, and surface science.

ChiMS: Open-source instrument control software platform on LabVIEW for imaging/depth profiling mass spectrometers

PubMed Central

Cui, Yang; Hanley, Luke

2015-01-01

ChiMS is an open-source data acquisition and control software program written within LabVIEW for high speed imaging and depth profiling mass spectrometers. ChiMS can also transfer large datasets from a digitizer to computer memory at high repetition rate, save data to hard disk at high throughput, and perform high speed data processing. The data acquisition mode generally simulates a digital oscilloscope, but with peripheral devices integrated for control as well as advanced data sorting and processing capabilities. Customized user-designed experiments can be easily written based on several included templates. ChiMS is additionally well suited to non-laser based mass spectrometers imaging and various other experiments in laser physics, physical chemistry, and surface science. PMID:26133872

ChiMS: Open-source instrument control software platform on LabVIEW for imaging/depth profiling mass spectrometers

NASA Astrophysics Data System (ADS)

Cui, Yang; Hanley, Luke

2015-06-01

ChiMS is an open-source data acquisition and control software program written within LabVIEW for high speed imaging and depth profiling mass spectrometers. ChiMS can also transfer large datasets from a digitizer to computer memory at high repetition rate, save data to hard disk at high throughput, and perform high speed data processing. The data acquisition mode generally simulates a digital oscilloscope, but with peripheral devices integrated for control as well as advanced data sorting and processing capabilities. Customized user-designed experiments can be easily written based on several included templates. ChiMS is additionally well suited to non-laser based mass spectrometers imaging and various other experiments in laser physics, physical chemistry, and surface science.

Pericyclic Reactions: FMO Approach-Abstract of Issue 9904M

NASA Astrophysics Data System (ADS)

Lee, Albert W. M.; So, C. T.; Chan, C. L.; Wu, Y. K.

1999-05-01

Pericyclic Reactions: FMO Approach is a program for Macintosh computers in which the frontier molecular orbital approaches to electrocyclic and cycloaddition reactions are animated. The bonding or antibonding interactions of the frontier molecular orbital(s) determine whether the reactions are thermally or photochemically allowed or forbidden. Pericyclic reactions that involve a redistribution of bonding and nonbonding electrons in a cyclic, concerted manner are an important class of organic reactions. Since the publications of the Woodward-Hoffmann rules on the conservation of orbital symmetry (1) and the frontier molecular orbital theory (FMO) by Fukui first described in the late 1960s (2), the underlying principles of these processes at the molecular level have become fully understood. Many modern organic chemistry textbooks include pericyclic reactions as a major topic. They are usually covered in detail in a typical introductory organic chemistry course. In the Classroom Between the two fundamental approaches to pericyclic reactions, the FMO approach has gained some popularity at the undergraduate teaching level. It is simpler and can be based on a pictorial approach. A detailed understanding of molecular orbital theories and symmetry is not required. Screen from Pericyclic Reactions: FMO Approach When learning the mechanisms of organic reactions, our students have often expressed a wish that they could see how the electrons "jump" and the orbitals "move" in the microscopic world. Pericyclic Reactions: FMO Approach has partially fulfilled the students' request. With its color 3-D graphics and animation, Pericyclic Reactions: FMO Approach can greatly enhance the teaching and learning of the FMO approach to pericyclic reactions. The stereochemical outcomes of these highly stereospecific reactions can be seen clearly as the reaction process is animated on the computer screen. Based on the previous protocols (3) on the Apple II computer, we designed Pericyclic Reactions: FMO Approach using Macromedia Director (4) to teach the two most important pericyclic reactions: electrocyclic addition and cycloaddition. Pericyclic Reactions: FMO Approach can be used in intermediate or advanced organic chemistry courses. Literature Cited 1. Woodward, R. B.; Hoffmann, R. The Conservation of Orbital Symmetry; Academic: New York, 1971. 2. Fukui, K. Tetrahedron Lett. 1965, 2009, 2427. 3. Lee, A. W. M. Educ. Chem. 1988, 122. 4. Macromedia Director, version 4.0.3; Macromedia, Inc.: San Francisco, 1994. Keywords Lecture Aid; Computer Room; Organic; Pericyclic Reactions; Molecular Orbitals Hardware and Software Requirements for Pericyclic Reactions: FMO Approach

Advances in the treatment of explicit water molecules in docking and binding free energy calculations.

PubMed

Hu, Xiao; Maffucci, Irene; Contini, Alessandro

2018-05-13

The inclusion of direct effects mediated by water during the ligand-receptor recognition is a hot-topic of modern computational chemistry applied to drug discovery and development. Docking or virtual screening with explicit hydration is still debatable, despite the successful cases that have been presented in the last years. Indeed, how to select the water molecules that will be included in the docking process or how the included waters should be treated remain open questions. In this review, we will discuss some of the most recent methods that can be used in computational drug discovery and drug development when the effect of a single water, or of a small network of interacting waters, needs to be explicitly considered. Here, we analyse software to aid the selection, or to predict the position, of water molecules that are going to be explicitly considered in later docking studies. We also present software and protocols able to efficiently treat flexible water molecules during docking, including examples of applications. Finally, we discuss methods based on molecular dynamics simulations that can be used to integrate docking studies or to reliably and efficiently compute binding energies of ligands in presence of interfacial or bridging water molecules. Software applications aiding the design of new drugs that exploit water molecules, either as displaceable residues or as bridges to the receptor, are constantly being developed. Although further validation is needed, workflows that explicitly consider water will probably become a standard for computational drug discovery soon. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

UTChem - A Program for Ab Initio Quantum Chemistry

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yanai, Takeshi; Nakano, Haruyuki; Nakajima, Takahito

2003-06-18

UTChem is a quantum chemistry software developed by Hirao's group at the University of Tokyo. UTChem is a research product of our work to develop new and better theoretical methods in quantum chemistry.

Use of Chemistry Software to Teach and Assess Model-Based Reaction and Equation Knowledge

ERIC Educational Resources Information Center

Pyatt, Kevin

2014-01-01

This study investigated the challenges students face when learning chemical reactions in a first-year chemistry course and the effectiveness of a curriculum and software implementation that was used to teach and assess student understanding of chemical reactions and equations. This study took place over a two year period in a public suburban…

48 CFR 227.7203-15 - Subcontractor rights in computer software or computer software documentation.

Code of Federal Regulations, 2012 CFR

2012-10-01

... computer software or computer software documentation. 227.7203-15 Section 227.7203-15 Federal Acquisition... REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7203-15 Subcontractor rights in computer software or computer software documentation. (a...

48 CFR 227.7203-15 - Subcontractor rights in computer software or computer software documentation.

Code of Federal Regulations, 2014 CFR

2014-10-01

... computer software or computer software documentation. 227.7203-15 Section 227.7203-15 Federal Acquisition... REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7203-15 Subcontractor rights in computer software or computer software documentation. (a...

48 CFR 227.7203-15 - Subcontractor rights in computer software or computer software documentation.

Code of Federal Regulations, 2010 CFR

2010-10-01

... computer software or computer software documentation. 227.7203-15 Section 227.7203-15 Federal Acquisition... REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7203-15 Subcontractor rights in computer software or computer software documentation. (a...

48 CFR 227.7203-15 - Subcontractor rights in computer software or computer software documentation.

Code of Federal Regulations, 2011 CFR

2011-10-01

... computer software or computer software documentation. 227.7203-15 Section 227.7203-15 Federal Acquisition... REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7203-15 Subcontractor rights in computer software or computer software documentation. (a...

48 CFR 227.7203-15 - Subcontractor rights in computer software or computer software documentation.

Code of Federal Regulations, 2013 CFR

2013-10-01

... computer software or computer software documentation. 227.7203-15 Section 227.7203-15 Federal Acquisition... REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7203-15 Subcontractor rights in computer software or computer software documentation. (a...

48 CFR 227.7202 - Commercial computer software and commercial computer software documentation.

Code of Federal Regulations, 2014 CFR

2014-10-01

... software and commercial computer software documentation. 227.7202 Section 227.7202 Federal Acquisition... REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7202 Commercial computer software and commercial computer software documentation. ...

48 CFR 227.7203 - Noncommercial computer software and noncommercial computer software documentation.

Code of Federal Regulations, 2012 CFR

2012-10-01

... software and noncommercial computer software documentation. 227.7203 Section 227.7203 Federal Acquisition... REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7203 Noncommercial computer software and noncommercial computer software documentation. ...

48 CFR 227.7203 - Noncommercial computer software and noncommercial computer software documentation.

Code of Federal Regulations, 2011 CFR

2011-10-01

... software and noncommercial computer software documentation. 227.7203 Section 227.7203 Federal Acquisition... REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7203 Noncommercial computer software and noncommercial computer software documentation. ...

48 CFR 227.7203 - Noncommercial computer software and noncommercial computer software documentation.

Code of Federal Regulations, 2013 CFR

2013-10-01

... software and noncommercial computer software documentation. 227.7203 Section 227.7203 Federal Acquisition... REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7203 Noncommercial computer software and noncommercial computer software documentation. ...

48 CFR 227.7202 - Commercial computer software and commercial computer software documentation.

Code of Federal Regulations, 2013 CFR

2013-10-01

... software and commercial computer software documentation. 227.7202 Section 227.7202 Federal Acquisition... REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7202 Commercial computer software and commercial computer software documentation. ...

48 CFR 227.7203 - Noncommercial computer software and noncommercial computer software documentation.

Code of Federal Regulations, 2014 CFR

2014-10-01

... software and noncommercial computer software documentation. 227.7203 Section 227.7203 Federal Acquisition... REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7203 Noncommercial computer software and noncommercial computer software documentation. ...

48 CFR 227.7202 - Commercial computer software and commercial computer software documentation.

Code of Federal Regulations, 2011 CFR

2011-10-01

... software and commercial computer software documentation. 227.7202 Section 227.7202 Federal Acquisition... REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7202 Commercial computer software and commercial computer software documentation. ...

48 CFR 227.7202 - Commercial computer software and commercial computer software documentation.

Code of Federal Regulations, 2010 CFR

2010-10-01

... software and commercial computer software documentation. 227.7202 Section 227.7202 Federal Acquisition... REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7202 Commercial computer software and commercial computer software documentation. ...

48 CFR 227.7202 - Commercial computer software and commercial computer software documentation.

Code of Federal Regulations, 2012 CFR

2012-10-01

... software and commercial computer software documentation. 227.7202 Section 227.7202 Federal Acquisition... REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7202 Commercial computer software and commercial computer software documentation. ...

48 CFR 227.7203 - Noncommercial computer software and noncommercial computer software documentation.

Code of Federal Regulations, 2010 CFR

2010-10-01

... software and noncommercial computer software documentation. 227.7203 Section 227.7203 Federal Acquisition... REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7203 Noncommercial computer software and noncommercial computer software documentation. ...

Adaptations in Electronic Structure Calculations in Heterogeneous Environments

DOE Office of Scientific and Technical Information (OSTI.GOV)

Talamudupula, Sai

Modern quantum chemistry deals with electronic structure calculations of unprecedented complexity and accuracy. They demand full power of high-performance computing and must be in tune with the given architecture for superior e ciency. To make such applications resourceaware, it is desirable to enable their static and dynamic adaptations using some external software (middleware), which may monitor both system availability and application needs, rather than mix science with system-related calls inside the application. The present work investigates scienti c application interlinking with middleware based on the example of the computational chemistry package GAMESS and middleware NICAN. The existing synchronous model ismore » limited by the possible delays due to the middleware processing time under the sustainable runtime system conditions. Proposed asynchronous and hybrid models aim at overcoming this limitation. When linked with NICAN, the fragment molecular orbital (FMO) method is capable of adapting statically and dynamically its fragment scheduling policy based on the computing platform conditions. Signi cant execution time and throughput gains have been obtained due to such static adaptations when the compute nodes have very di erent core counts. Dynamic adaptations are based on the main memory availability at run time. NICAN prompts FMO to postpone scheduling certain fragments, if there is not enough memory for their immediate execution. Hence, FMO may be able to complete the calculations whereas without such adaptations it aborts.« less

48 CFR 227.7202-3 - Rights in commercial computer software or commercial computer software documentation.

Code of Federal Regulations, 2010 CFR

2010-10-01

... computer software or commercial computer software documentation. 227.7202-3 Section 227.7202-3 Federal... CONTRACTING REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7202-3 Rights in commercial computer software or commercial computer software documentation...

48 CFR 227.7202-3 - Rights in commercial computer software or commercial computer software documentation.

Code of Federal Regulations, 2011 CFR

2011-10-01

... computer software or commercial computer software documentation. 227.7202-3 Section 227.7202-3 Federal... CONTRACTING REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7202-3 Rights in commercial computer software or commercial computer software documentation...

48 CFR 227.7203-2 - Acquisition of noncommercial computer software and computer software documentation.

Code of Federal Regulations, 2012 CFR

2012-10-01

... noncommercial computer software and computer software documentation. 227.7203-2 Section 227.7203-2 Federal... CONTRACTING REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7203-2 Acquisition of noncommercial computer software and computer software documentation. (a...

48 CFR 227.7203-2 - Acquisition of noncommercial computer software and computer software documentation.

Code of Federal Regulations, 2011 CFR

2011-10-01

... noncommercial computer software and computer software documentation. 227.7203-2 Section 227.7203-2 Federal... CONTRACTING REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7203-2 Acquisition of noncommercial computer software and computer software documentation. (a...

48 CFR 227.7203-2 - Acquisition of noncommercial computer software and computer software documentation.

Code of Federal Regulations, 2014 CFR

2014-10-01

... noncommercial computer software and computer software documentation. 227.7203-2 Section 227.7203-2 Federal... CONTRACTING REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7203-2 Acquisition of noncommercial computer software and computer software documentation. (a...

48 CFR 227.7203-10 - Contractor identification and marking of computer software or computer software documentation to...

Code of Federal Regulations, 2014 CFR

2014-10-01

... and marking of computer software or computer software documentation to be furnished with restrictive... Rights in Computer Software and Computer Software Documentation 227.7203-10 Contractor identification and marking of computer software or computer software documentation to be furnished with restrictive markings...

48 CFR 227.7203-2 - Acquisition of noncommercial computer software and computer software documentation.

Code of Federal Regulations, 2010 CFR

2010-10-01

... noncommercial computer software and computer software documentation. 227.7203-2 Section 227.7203-2 Federal... CONTRACTING REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7203-2 Acquisition of noncommercial computer software and computer software documentation. (a...

48 CFR 227.7202-3 - Rights in commercial computer software or commercial computer software documentation.

Code of Federal Regulations, 2013 CFR

2013-10-01

... computer software or commercial computer software documentation. 227.7202-3 Section 227.7202-3 Federal... CONTRACTING REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7202-3 Rights in commercial computer software or commercial computer software documentation...

48 CFR 227.7203-10 - Contractor identification and marking of computer software or computer software documentation to...

Code of Federal Regulations, 2011 CFR

2011-10-01

... and marking of computer software or computer software documentation to be furnished with restrictive... Rights in Computer Software and Computer Software Documentation 227.7203-10 Contractor identification and marking of computer software or computer software documentation to be furnished with restrictive markings...

48 CFR 227.7202-3 - Rights in commercial computer software or commercial computer software documentation.

Code of Federal Regulations, 2014 CFR

2014-10-01

... computer software or commercial computer software documentation. 227.7202-3 Section 227.7202-3 Federal... CONTRACTING REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7202-3 Rights in commercial computer software or commercial computer software documentation...

48 CFR 227.7203-10 - Contractor identification and marking of computer software or computer software documentation to...

Code of Federal Regulations, 2012 CFR

2012-10-01

... and marking of computer software or computer software documentation to be furnished with restrictive... Rights in Computer Software and Computer Software Documentation 227.7203-10 Contractor identification and marking of computer software or computer software documentation to be furnished with restrictive markings...

48 CFR 227.7202-3 - Rights in commercial computer software or commercial computer software documentation.

Code of Federal Regulations, 2012 CFR

2012-10-01

... computer software or commercial computer software documentation. 227.7202-3 Section 227.7202-3 Federal... CONTRACTING REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7202-3 Rights in commercial computer software or commercial computer software documentation...

48 CFR 227.7203-10 - Contractor identification and marking of computer software or computer software documentation to...

Code of Federal Regulations, 2010 CFR

2010-10-01

... and marking of computer software or computer software documentation to be furnished with restrictive... Rights in Computer Software and Computer Software Documentation 227.7203-10 Contractor identification and marking of computer software or computer software documentation to be furnished with restrictive markings...

48 CFR 227.7203-10 - Contractor identification and marking of computer software or computer software documentation to...

Code of Federal Regulations, 2013 CFR

2013-10-01

... and marking of computer software or computer software documentation to be furnished with restrictive... Rights in Computer Software and Computer Software Documentation 227.7203-10 Contractor identification and marking of computer software or computer software documentation to be furnished with restrictive markings...

48 CFR 227.7203-2 - Acquisition of noncommercial computer software and computer software documentation.

Code of Federal Regulations, 2013 CFR

2013-10-01

... noncommercial computer software and computer software documentation. 227.7203-2 Section 227.7203-2 Federal... CONTRACTING REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7203-2 Acquisition of noncommercial computer software and computer software documentation. (a...

48 CFR 227.7203-16 - Providing computer software or computer software documentation to foreign governments, foreign...

Code of Federal Regulations, 2011 CFR

2011-10-01

... software or computer software documentation to foreign governments, foreign contractors, or international... Rights in Computer Software and Computer Software Documentation 227.7203-16 Providing computer software or computer software documentation to foreign governments, foreign contractors, or international...

48 CFR 227.7203-16 - Providing computer software or computer software documentation to foreign governments, foreign...

Code of Federal Regulations, 2013 CFR

2013-10-01

... software or computer software documentation to foreign governments, foreign contractors, or international... Rights in Computer Software and Computer Software Documentation 227.7203-16 Providing computer software or computer software documentation to foreign governments, foreign contractors, or international...

48 CFR 227.7203-16 - Providing computer software or computer software documentation to foreign governments, foreign...

Code of Federal Regulations, 2012 CFR

2012-10-01

... software or computer software documentation to foreign governments, foreign contractors, or international... Rights in Computer Software and Computer Software Documentation 227.7203-16 Providing computer software or computer software documentation to foreign governments, foreign contractors, or international...

48 CFR 227.7203-16 - Providing computer software or computer software documentation to foreign governments, foreign...

Code of Federal Regulations, 2014 CFR

2014-10-01

... software or computer software documentation to foreign governments, foreign contractors, or international... Rights in Computer Software and Computer Software Documentation 227.7203-16 Providing computer software or computer software documentation to foreign governments, foreign contractors, or international...

48 CFR 227.7203-16 - Providing computer software or computer software documentation to foreign governments, foreign...

Code of Federal Regulations, 2010 CFR

2010-10-01

... software or computer software documentation to foreign governments, foreign contractors, or international... Rights in Computer Software and Computer Software Documentation 227.7203-16 Providing computer software or computer software documentation to foreign governments, foreign contractors, or international...

48 CFR 227.7203-3 - Early identification of computer software or computer software documentation to be furnished to...

Code of Federal Regulations, 2010 CFR

2010-10-01

... computer software or computer software documentation to be furnished to the Government with restrictions on..., DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7203-3 Early identification of computer software or computer software documentation to be furnished to the Government with...

48 CFR 227.7203-3 - Early identification of computer software or computer software documentation to be furnished to...

Code of Federal Regulations, 2012 CFR

2012-10-01

... computer software or computer software documentation to be furnished to the Government with restrictions on..., DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7203-3 Early identification of computer software or computer software documentation to be furnished to the Government with...

48 CFR 227.7203-3 - Early identification of computer software or computer software documentation to be furnished to...

Code of Federal Regulations, 2011 CFR

2011-10-01

... computer software or computer software documentation to be furnished to the Government with restrictions on..., DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7203-3 Early identification of computer software or computer software documentation to be furnished to the Government with...

48 CFR 227.7203-3 - Early identification of computer software or computer software documentation to be furnished to...

Code of Federal Regulations, 2013 CFR

2013-10-01

... computer software or computer software documentation to be furnished to the Government with restrictions on..., DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7203-3 Early identification of computer software or computer software documentation to be furnished to the Government with...

48 CFR 227.7203-3 - Early identification of computer software or computer software documentation to be furnished to...

Code of Federal Regulations, 2014 CFR

2014-10-01

... computer software or computer software documentation to be furnished to the Government with restrictions on..., DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7203-3 Early identification of computer software or computer software documentation to be furnished to the Government with...

Open chemistry: RESTful web APIs, JSON, NWChem and the modern web application.

PubMed

Hanwell, Marcus D; de Jong, Wibe A; Harris, Christopher J

2017-10-30

An end-to-end platform for chemical science research has been developed that integrates data from computational and experimental approaches through a modern web-based interface. The platform offers an interactive visualization and analytics environment that functions well on mobile, laptop and desktop devices. It offers pragmatic solutions to ensure that large and complex data sets are more accessible. Existing desktop applications/frameworks were extended to integrate with high-performance computing resources, and offer command-line tools to automate interaction-connecting distributed teams to this software platform on their own terms. The platform was developed openly, and all source code hosted on the GitHub platform with automated deployment possible using Ansible coupled with standard Ubuntu-based machine images deployed to cloud machines. The platform is designed to enable teams to reap the benefits of the connected web-going beyond what conventional search and analytics platforms offer in this area. It also has the goal of offering federated instances, that can be customized to the sites/research performed. Data gets stored using JSON, extending upon previous approaches using XML, building structures that support computational chemistry calculations. These structures were developed to make it easy to process data across different languages, and send data to a JavaScript-based web client.

Open chemistry: RESTful web APIs, JSON, NWChem and the modern web application

DOE PAGES

Hanwell, Marcus D.; de Jong, Wibe A.; Harris, Christopher J.

2017-10-30

An end-to-end platform for chemical science research has been developed that integrates data from computational and experimental approaches through a modern web-based interface. The platform offers an interactive visualization and analytics environment that functions well on mobile, laptop and desktop devices. It offers pragmatic solutions to ensure that large and complex data sets are more accessible. Existing desktop applications/frameworks were extended to integrate with high-performance computing resources, and offer command-line tools to automate interaction - connecting distributed teams to this software platform on their own terms. The platform was developed openly, and all source code hosted on the GitHub platformmore » with automated deployment possible using Ansible coupled with standard Ubuntu-based machine images deployed to cloud machines. The platform is designed to enable teams to reap the benefits of the connected web - going beyond what conventional search and analytics platforms offer in this area. It also has the goal of offering federated instances, that can be customized to the sites/research performed. Data gets stored using JSON, extending upon previous approaches using XML, building structures that support computational chemistry calculations. These structures were developed to make it easy to process data across different languages, and send data to a JavaScript-based web client.« less

Open chemistry: RESTful web APIs, JSON, NWChem and the modern web application

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hanwell, Marcus D.; de Jong, Wibe A.; Harris, Christopher J.

An end-to-end platform for chemical science research has been developed that integrates data from computational and experimental approaches through a modern web-based interface. The platform offers an interactive visualization and analytics environment that functions well on mobile, laptop and desktop devices. It offers pragmatic solutions to ensure that large and complex data sets are more accessible. Existing desktop applications/frameworks were extended to integrate with high-performance computing resources, and offer command-line tools to automate interaction - connecting distributed teams to this software platform on their own terms. The platform was developed openly, and all source code hosted on the GitHub platformmore » with automated deployment possible using Ansible coupled with standard Ubuntu-based machine images deployed to cloud machines. The platform is designed to enable teams to reap the benefits of the connected web - going beyond what conventional search and analytics platforms offer in this area. It also has the goal of offering federated instances, that can be customized to the sites/research performed. Data gets stored using JSON, extending upon previous approaches using XML, building structures that support computational chemistry calculations. These structures were developed to make it easy to process data across different languages, and send data to a JavaScript-based web client.« less

48 CFR 227.7203-14 - Conformity, acceptance, and warranty of computer software and computer software documentation.

Code of Federal Regulations, 2014 CFR

2014-10-01

..., and warranty of computer software and computer software documentation. 227.7203-14 Section 227.7203-14... GENERAL CONTRACTING REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7203-14 Conformity, acceptance, and warranty of computer software and computer...

48 CFR 227.7203-14 - Conformity, acceptance, and warranty of computer software and computer software documentation.

Code of Federal Regulations, 2010 CFR

2010-10-01

..., and warranty of computer software and computer software documentation. 227.7203-14 Section 227.7203-14... GENERAL CONTRACTING REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7203-14 Conformity, acceptance, and warranty of computer software and computer...

48 CFR 227.7203-14 - Conformity, acceptance, and warranty of computer software and computer software documentation.

Code of Federal Regulations, 2012 CFR

2012-10-01

..., and warranty of computer software and computer software documentation. 227.7203-14 Section 227.7203-14... GENERAL CONTRACTING REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7203-14 Conformity, acceptance, and warranty of computer software and computer...

48 CFR 227.7203-14 - Conformity, acceptance, and warranty of computer software and computer software documentation.

Code of Federal Regulations, 2013 CFR

2013-10-01

..., and warranty of computer software and computer software documentation. 227.7203-14 Section 227.7203-14... GENERAL CONTRACTING REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7203-14 Conformity, acceptance, and warranty of computer software and computer...

48 CFR 227.7203-14 - Conformity, acceptance, and warranty of computer software and computer software documentation.

Code of Federal Regulations, 2011 CFR

2011-10-01

..., and warranty of computer software and computer software documentation. 227.7203-14 Section 227.7203-14... GENERAL CONTRACTING REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7203-14 Conformity, acceptance, and warranty of computer software and computer...

Assessing the Development of Chemistry Students' Conceptual and Visual Understanding of Dimensional Analysis via Supplemental Use of Web-Based Software

ERIC Educational Resources Information Center

Ellis, Jennifer T.

2013-01-01

This study was designed to evaluate the effects of a proprietary software program on students' conceptual and visual understanding of dimensional analysis. The participants in the study were high school general chemistry students enrolled in two public schools with different demographics (School A and School B) in the Chattanooga, Tennessee,…

48 CFR 227.7203-8 - Deferred delivery and deferred ordering of computer software and computer software documentation.

Code of Federal Regulations, 2011 CFR

2011-10-01

... deferred ordering of computer software and computer software documentation. 227.7203-8 Section 227.7203-8... GENERAL CONTRACTING REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7203-8 Deferred delivery and deferred ordering of computer software and computer...

48 CFR 227.7203-8 - Deferred delivery and deferred ordering of computer software and computer software documentation.

Code of Federal Regulations, 2012 CFR

2012-10-01

... deferred ordering of computer software and computer software documentation. 227.7203-8 Section 227.7203-8... GENERAL CONTRACTING REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7203-8 Deferred delivery and deferred ordering of computer software and computer...

48 CFR 227.7203-8 - Deferred delivery and deferred ordering of computer software and computer software documentation.

Code of Federal Regulations, 2014 CFR

2014-10-01

... deferred ordering of computer software and computer software documentation. 227.7203-8 Section 227.7203-8... GENERAL CONTRACTING REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7203-8 Deferred delivery and deferred ordering of computer software and computer...

48 CFR 227.7203-8 - Deferred delivery and deferred ordering of computer software and computer software documentation.

Code of Federal Regulations, 2013 CFR

2013-10-01

... deferred ordering of computer software and computer software documentation. 227.7203-8 Section 227.7203-8... GENERAL CONTRACTING REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7203-8 Deferred delivery and deferred ordering of computer software and computer...

48 CFR 227.7203-8 - Deferred delivery and deferred ordering of computer software and computer software documentation.

Code of Federal Regulations, 2010 CFR

2010-10-01

... deferred ordering of computer software and computer software documentation. 227.7203-8 Section 227.7203-8... GENERAL CONTRACTING REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7203-8 Deferred delivery and deferred ordering of computer software and computer...

48 CFR 252.227-7014 - Rights in noncommercial computer software and noncommercial computer software documentation.

Code of Federal Regulations, 2013 CFR

2013-10-01

... computer software and noncommercial computer software documentation. 252.227-7014 Section 252.227-7014... Rights in noncommercial computer software and noncommercial computer software documentation. As prescribed in 227.7203-6(a)(1), use the following clause. Rights in Noncommercial Computer Software and...

48 CFR 252.227-7014 - Rights in noncommercial computer software and noncommercial computer software documentation.

Code of Federal Regulations, 2012 CFR

2012-10-01

... computer software and noncommercial computer software documentation. 252.227-7014 Section 252.227-7014... Rights in noncommercial computer software and noncommercial computer software documentation. As prescribed in 227.7203-6(a)(1), use the following clause. Rights in Noncommercial Computer Software and...

48 CFR 252.227-7014 - Rights in noncommercial computer software and noncommercial computer software documentation.

Code of Federal Regulations, 2014 CFR

2014-10-01

... computer software and noncommercial computer software documentation. 252.227-7014 Section 252.227-7014... Rights in noncommercial computer software and noncommercial computer software documentation. As prescribed in 227.7203-6(a)(1), use the following clause. Rights in Noncommercial Computer Software and...

48 CFR 252.227-7014 - Rights in noncommercial computer software and noncommercial computer software documentation.

Code of Federal Regulations, 2011 CFR

2011-10-01

... computer software and noncommercial computer software documentation. 252.227-7014 Section 252.227-7014... Rights in noncommercial computer software and noncommercial computer software documentation. As prescribed in 227.7203-6(a)(1), use the following clause. Rights in Noncommercial Computer Software and...

48 CFR 252.227-7014 - Rights in noncommercial computer software and noncommercial computer software documentation.

Code of Federal Regulations, 2010 CFR

2010-10-01

... computer software and noncommercial computer software documentation. 252.227-7014 Section 252.227-7014... Rights in noncommercial computer software and noncommercial computer software documentation. As prescribed in 227.7203-6(a)(1), use the following clause. Rights in Noncommercial Computer Software and...

Outlook Bright for Computers in Chemistry.

ERIC Educational Resources Information Center

Baum, Rudy M.

1981-01-01

Discusses the recent decision to close down the National Resource for Computation in Chemistry (NRCC), implications of that decision, and various alternatives in the field of computational chemistry. (CS)

Opportunities for Computational Discovery in Basic Energy Sciences

NASA Astrophysics Data System (ADS)

Pederson, Mark

2011-03-01

An overview of the broad-ranging support of computational physics and computational science within the Department of Energy Office of Science will be provided. Computation as the third branch of physics is supported by all six offices (Advanced Scientific Computing, Basic Energy, Biological and Environmental, Fusion Energy, High-Energy Physics, and Nuclear Physics). Support focuses on hardware, software and applications. Most opportunities within the fields of~condensed-matter physics, chemical-physics and materials sciences are supported by the Officeof Basic Energy Science (BES) or through partnerships between BES and the Office for Advanced Scientific Computing. Activities include radiation sciences, catalysis, combustion, materials in extreme environments, energy-storage materials, light-harvesting and photovoltaics, solid-state lighting and superconductivity.~ A summary of two recent reports by the computational materials and chemical communities on the role of computation during the next decade will be provided. ~In addition to materials and chemistry challenges specific to energy sciences, issues identified~include a focus on the role of the domain scientist in integrating, expanding and sustaining applications-oriented capabilities on evolving high-performance computing platforms and on the role of computation in accelerating the development of innovative technologies. ~~

Reviews.

ERIC Educational Resources Information Center

Journal of Chemical Education, 1989

1989-01-01

Reviews three chemistry software programs at the high school and college general chemistry level for the Apple II family. Includes "Chemical Nomenclature and Balancing Equations,""Principles of Stoichiometry," and "Solubility." (MVL)

Workflow based framework for life science informatics.

PubMed

Tiwari, Abhishek; Sekhar, Arvind K T

2007-10-01

Workflow technology is a generic mechanism to integrate diverse types of available resources (databases, servers, software applications and different services) which facilitate knowledge exchange within traditionally divergent fields such as molecular biology, clinical research, computational science, physics, chemistry and statistics. Researchers can easily incorporate and access diverse, distributed tools and data to develop their own research protocols for scientific analysis. Application of workflow technology has been reported in areas like drug discovery, genomics, large-scale gene expression analysis, proteomics, and system biology. In this article, we have discussed the existing workflow systems and the trends in applications of workflow based systems.

A Study into the Design of a Pre-Laboratory Software Resource in Effectively Assisting in the Chemistry Proficiency of Students of Chinese Origin Undertaking Post 16 Chemistry in the UK

ERIC Educational Resources Information Center

O'Sullivan, Saskia Katarina Emily; Harrison, Timothy Guy

2016-01-01

This qualitative study indicates that Chinese origin students completing their pre-university education in a British school have particular difficulties related to sociocultural change, pedagogical differences, affective aspects, cognitive demand and language learning. These are discussed. The use of a pre-laboratory software resource to support…

Disciplines, models, and computers: the path to computational quantum chemistry.

PubMed

Lenhard, Johannes

2014-12-01

Many disciplines and scientific fields have undergone a computational turn in the past several decades. This paper analyzes this sort of turn by investigating the case of computational quantum chemistry. The main claim is that the transformation from quantum to computational quantum chemistry involved changes in three dimensions. First, on the side of instrumentation, small computers and a networked infrastructure took over the lead from centralized mainframe architecture. Second, a new conception of computational modeling became feasible and assumed a crucial role. And third, the field of computa- tional quantum chemistry became organized in a market-like fashion and this market is much bigger than the number of quantum theory experts. These claims will be substantiated by an investigation of the so-called density functional theory (DFT), the arguably pivotal theory in the turn to computational quantum chemistry around 1990.

Small molecules, big players: the National Cancer Institute's Initiative for Chemical Genetics.

PubMed

Tolliday, Nicola; Clemons, Paul A; Ferraiolo, Paul; Koehler, Angela N; Lewis, Timothy A; Li, Xiaohua; Schreiber, Stuart L; Gerhard, Daniela S; Eliasof, Scott

2006-09-15

In 2002, the National Cancer Institute created the Initiative for Chemical Genetics (ICG), to enable public research using small molecules to accelerate the discovery of cancer-relevant small-molecule probes. The ICG is a public-access research facility consisting of a tightly integrated team of synthetic and analytical chemists, assay developers, high-throughput screening and automation engineers, computational scientists, and software developers. The ICG seeks to facilitate the cross-fertilization of synthetic chemistry and cancer biology by creating a research environment in which new scientific collaborations are possible. To date, the ICG has interacted with 76 biology laboratories from 39 institutions and more than a dozen organic synthetic chemistry laboratories around the country and in Canada. All chemistry and screening data are deposited into the ChemBank web site (http://chembank.broad.harvard.edu/) and are available to the entire research community within a year of generation. ChemBank is both a data repository and a data analysis environment, facilitating the exploration of chemical and biological information across many different assays and small molecules. This report outlines how the ICG functions, how researchers can take advantage of its screening, chemistry and informatic capabilities, and provides a brief summary of some of the many important research findings.

Optimizing the Four-Index Integral Transform Using Data Movement Lower Bounds Analysis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rajbhandari, Samyam; Rastello, Fabrice; Kowalski, Karol

The four-index integral transform is a fundamental and computationally demanding calculation used in many computational chemistry suites such as NWChem. It transforms a four-dimensional tensor from an atomic basis to a molecular basis. This transformation is most efficiently implemented as a sequence of four tensor contractions that each contract a four-dimensional tensor with a two-dimensional transformation matrix. Differing degrees of permutation symmetry in the intermediate and final tensors in the sequence of contractions cause intermediate tensors to be much larger than the final tensor and limit the number of electronic states in the modeled systems. Loop fusion, in conjunction withmore » tiling, can be very effective in reducing the total space requirement, as well as data movement. However, the large number of possible choices for loop fusion and tiling, and data/computation distribution across a parallel system, make it challenging to develop an optimized parallel implementation for the four-index integral transform. We develop a novel approach to address this problem, using lower bounds modeling of data movement complexity. We establish relationships between available aggregate physical memory in a parallel computer system and ineffective fusion configurations, enabling their pruning and consequent identification of effective choices and a characterization of optimality criteria. This work has resulted in the development of a significantly improved implementation of the four-index transform that enables higher performance and the ability to model larger electronic systems than the current implementation in the NWChem quantum chemistry software suite.« less

48 CFR 227.7202-4 - Contract clause.

Code of Federal Regulations, 2012 CFR

2012-10-01

... Software and Computer Software Documentation 227.7202-4 Contract clause. A specific contract clause governing the Government's rights in commercial computer software or commercial computer software..., release, perform, display, or disclose computer software or computer software documentation shall be...

48 CFR 227.7202-4 - Contract clause.

Code of Federal Regulations, 2011 CFR

2011-10-01

... Software and Computer Software Documentation 227.7202-4 Contract clause. A specific contract clause governing the Government's rights in commercial computer software or commercial computer software..., release, perform, display, or disclose computer software or computer software documentation shall be...

48 CFR 227.7202-4 - Contract clause.

Code of Federal Regulations, 2014 CFR

2014-10-01

... Software and Computer Software Documentation 227.7202-4 Contract clause. A specific contract clause governing the Government's rights in commercial computer software or commercial computer software..., release, perform, display, or disclose computer software or computer software documentation shall be...

48 CFR 227.7202-4 - Contract clause.

Code of Federal Regulations, 2013 CFR

2013-10-01

... Software and Computer Software Documentation 227.7202-4 Contract clause. A specific contract clause governing the Government's rights in commercial computer software or commercial computer software..., release, perform, display, or disclose computer software or computer software documentation shall be...

48 CFR 227.7202-4 - Contract clause.

Code of Federal Regulations, 2010 CFR

2010-10-01

... Software and Computer Software Documentation 227.7202-4 Contract clause. A specific contract clause governing the Government's rights in commercial computer software or commercial computer software..., release, perform, display, or disclose computer software or computer software documentation shall be...

48 CFR 12.212 - Computer software.

Code of Federal Regulations, 2012 CFR

2012-10-01

... 48 Federal Acquisition Regulations System 1 2012-10-01 2012-10-01 false Computer software. 12.212... software. (a) Commercial computer software or commercial computer software documentation shall be acquired... required to— (1) Furnish technical information related to commercial computer software or commercial...

48 CFR 12.212 - Computer software.

Code of Federal Regulations, 2011 CFR

2011-10-01

... 48 Federal Acquisition Regulations System 1 2011-10-01 2011-10-01 false Computer software. 12.212... software. (a) Commercial computer software or commercial computer software documentation shall be acquired... required to— (1) Furnish technical information related to commercial computer software or commercial...

48 CFR 12.212 - Computer software.

Code of Federal Regulations, 2014 CFR

2014-10-01

... 48 Federal Acquisition Regulations System 1 2014-10-01 2014-10-01 false Computer software. 12.212... software. (a) Commercial computer software or commercial computer software documentation shall be acquired... required to— (1) Furnish technical information related to commercial computer software or commercial...

48 CFR 12.212 - Computer software.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 48 Federal Acquisition Regulations System 1 2010-10-01 2010-10-01 false Computer software. 12.212... software. (a) Commercial computer software or commercial computer software documentation shall be acquired... required to— (1) Furnish technical information related to commercial computer software or commercial...

48 CFR 12.212 - Computer software.

Code of Federal Regulations, 2013 CFR

2013-10-01

... 48 Federal Acquisition Regulations System 1 2013-10-01 2013-10-01 false Computer software. 12.212... software. (a) Commercial computer software or commercial computer software documentation shall be acquired... required to— (1) Furnish technical information related to commercial computer software or commercial...

Computer Series, 101: Accurate Equations of State in Computational Chemistry Projects.

ERIC Educational Resources Information Center

Albee, David; Jones, Edward

1989-01-01

Discusses the use of computers in chemistry courses at the United States Military Academy. Provides two examples of computer projects: (1) equations of state, and (2) solving for molar volume. Presents BASIC and PASCAL listings for the second project. Lists 10 applications for physical chemistry. (MVL)

Journal of Chemical Education: Software.

ERIC Educational Resources Information Center

Journal of Chemical Education, 1989

1989-01-01

"Spreadsheets in Physical Chemistry" contains reviewed and classroom tested Lotus 1-2-3 and SuperCalc IV templates and handouts designed for use in physical chemistry courses. The 21 templates keyed to Atkins' physical chemistry textbook, the 7 numerical methods templates, and the 10 simulation templates are discussed. (MVL)

Development and Assessment of a Chemistry-Based Computer Video Game as a Learning Tool

ERIC Educational Resources Information Center

Martinez-Hernandez, Kermin Joel

2010-01-01

The chemistry-based computer video game is a multidisciplinary collaboration between chemistry and computer graphics and technology fields developed to explore the use of video games as a possible learning tool. This innovative approach aims to integrate elements of commercial video game and authentic chemistry context environments into a learning…

Publication and Retrieval of Computational Chemical-Physical Data Via the Semantic Web. Final Technical Report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ostlund, Neil

This research showed the feasibility of applying the concepts of the Semantic Web to Computation Chemistry. We have created the first web portal (www.chemsem.com) that allows data created in the calculations of quantum chemistry, and other such chemistry calculations to be placed on the web in a way that makes the data accessible to scientists in a semantic form never before possible. The semantic web nature of the portal allows data to be searched, found, and used as an advance over the usual approach of a relational database. The semantic data on our portal has the nature of a Giantmore » Global Graph (GGG) that can be easily merged with related data and searched globally via a SPARQL Protocol and RDF Query Language (SPARQL) that makes global searches for data easier than with traditional methods. Our Semantic Web Portal requires that the data be understood by a computer and hence defined by an ontology (vocabulary). This ontology is used by the computer in understanding the data. We have created such an ontology for computational chemistry (purl.org/gc) that encapsulates a broad knowledge of the field of computational chemistry. We refer to this ontology as the Gainesville Core. While it is perhaps the first ontology for computational chemistry and is used by our portal, it is only a start of what must be a long multi-partner effort to define computational chemistry. In conjunction with the above efforts we have defined a new potential file standard (Common Standard for eXchange – CSX for computational chemistry data). This CSX file is the precursor of data in the Resource Description Framework (RDF) form that the semantic web requires. Our portal translates CSX files (as well as other computational chemistry data files) into RDF files that are part of the graph database that the semantic web employs. We propose a CSX file as a convenient way to encapsulate computational chemistry data.« less

Designing a Software Tool for Fuzzy Logic Programming

NASA Astrophysics Data System (ADS)

Abietar, José M.; Morcillo, Pedro J.; Moreno, Ginés

2007-12-01

Fuzzy Logic Programming is an interesting and still growing research area that agglutinates the efforts for introducing fuzzy logic into logic programming (LP), in order to incorporate more expressive resources on such languages for dealing with uncertainty and approximated reasoning. The multi-adjoint logic programming approach is a recent and extremely flexible fuzzy logic paradigm for which, unfortunately, we have not found practical tools implemented so far. In this work, we describe a prototype system which is able to directly translate fuzzy logic programs into Prolog code in order to safely execute these residual programs inside any standard Prolog interpreter in a completely transparent way for the final user. We think that the development of such fuzzy languages and programing tools might play an important role in the design of advanced software applications for computational physics, chemistry, mathematics, medicine, industrial control and so on.

Computational Chemistry in the Pharmaceutical Industry: From Childhood to Adolescence.

PubMed

Hillisch, Alexander; Heinrich, Nikolaus; Wild, Hanno

2015-12-01

Computational chemistry within the pharmaceutical industry has grown into a field that proactively contributes to many aspects of drug design, including target selection and lead identification and optimization. While methodological advancements have been key to this development, organizational developments have been crucial to our success as well. In particular, the interaction between computational and medicinal chemistry and the integration of computational chemistry into the entire drug discovery process have been invaluable. Over the past ten years we have shaped and developed a highly efficient computational chemistry group for small-molecule drug discovery at Bayer HealthCare that has significantly impacted the clinical development pipeline. In this article we describe the setup and tasks of the computational group and discuss external collaborations. We explain what we have found to be the most valuable and productive methods and discuss future directions for computational chemistry method development. We share this information with the hope of igniting interesting discussions around this topic. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Computation and Experiment: A Powerful Combination to Understand and Predict Reactivities.

PubMed

Sperger, Theresa; Sanhueza, Italo A; Schoenebeck, Franziska

2016-06-21

Computational chemistry has become an established tool for the study of the origins of chemical phenomena and examination of molecular properties. Because of major advances in theory, hardware and software, calculations of molecular processes can nowadays be done with reasonable accuracy on a time-scale that is competitive or even faster than experiments. This overview will highlight broad applications of computational chemistry in the study of organic and organometallic reactivities, including catalytic (NHC-, Cu-, Pd-, Ni-catalyzed) and noncatalytic examples of relevance to organic synthesis. The selected examples showcase the ability of computational chemistry to rationalize and also predict reactivities of broad significance. A particular emphasis is placed on the synergistic interplay of computations and experiments. It is discussed how this approach allows one to (i) gain greater insight than the isolated techniques, (ii) inspire novel chemistry avenues, and (iii) assist in reaction development. Examples of successful rationalizations of reactivities are discussed, including the elucidation of mechanistic features (radical versus polar) and origins of stereoselectivity in NHC-catalyzed reactions as well as the rationalization of ligand effects on ligation states and selectivity in Pd- and Ni-catalyzed transformations. Beyond explaining, the synergistic interplay of computation and experiments is then discussed, showcasing the identification of the likely catalytically active species as a function of ligand, additive, and solvent in Pd-catalyzed cross-coupling reactions. These may vary between mono- or bisphosphine-bound or even anionic Pd complexes in polar media in the presence of coordinating additives. These fundamental studies also inspired avenues in catalysis via dinuclear Pd(I) cycles. Detailed mechanistic studies supporting the direct reactivity of Pd(I)-Pd(I) with aryl halides as well as applications of air-stable dinuclear Pd(I) catalysts are discussed. Additional combined experimental and computational studies are described for alternative metals, these include the discussion of the factors that control C-H versus C-C activation in the aerobic Cu-catalyzed oxidation of ketones, and ligand and additive effects on the nature and favored oxidation state of the active catalyst in Ni-catalyzed trifluoromethylthiolations of aryl chlorides. Examples of successful computational reactivity predictions along with experimental verifications are then presented. This includes the design of a fluorinated ligand [(CF3)2P(CH2)2P(CF3)2] for the challenging reductive elimination of ArCF3 from Pd(II) as well as the guidance of substrate scope (functional group tolerance and suitable leaving group) in the Ni-catalyzed trifluoromethylthiolation of C(sp(2))-O bonds. In summary, this account aims to convey the benefits of integrating computational studies in experimental research to increase understanding of observed phenomena and guide future experiments.

Transuranic Computational Chemistry.

PubMed

Kaltsoyannis, Nikolas

2018-02-26

Recent developments in the chemistry of the transuranic elements are surveyed, with particular emphasis on computational contributions. Examples are drawn from molecular coordination and organometallic chemistry, and from the study of extended solid systems. The role of the metal valence orbitals in covalent bonding is a particular focus, especially the consequences of the stabilization of the 5f orbitals as the actinide series is traversed. The fledgling chemistry of transuranic elements in the +II oxidation state is highlighted. Throughout, the symbiotic interplay of experimental and computational studies is emphasized; the extraordinary challenges of experimental transuranic chemistry afford computational chemistry a particularly valuable role at the frontier of the periodic table. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Exploiting Locality in Quantum Computation for Quantum Chemistry.

PubMed

McClean, Jarrod R; Babbush, Ryan; Love, Peter J; Aspuru-Guzik, Alán

2014-12-18

Accurate prediction of chemical and material properties from first-principles quantum chemistry is a challenging task on traditional computers. Recent developments in quantum computation offer a route toward highly accurate solutions with polynomial cost; however, this solution still carries a large overhead. In this Perspective, we aim to bring together known results about the locality of physical interactions from quantum chemistry with ideas from quantum computation. We show that the utilization of spatial locality combined with the Bravyi-Kitaev transformation offers an improvement in the scaling of known quantum algorithms for quantum chemistry and provides numerical examples to help illustrate this point. We combine these developments to improve the outlook for the future of quantum chemistry on quantum computers.

In-Service Chemistry Teachers Training: The Impact of Introducing Computer Technology on Teachers' Attitudes.

ERIC Educational Resources Information Center

Dori, Y. J.; Barnea, N.

A computer-assisted instruction (CAI) module on polymers was used to introduce chemistry teachers (n=64) to the variety of possibilities and benefits of using courseware in the current chemistry curriculum in Israel. From an analysis of a pre-and post-attitude questionnaire regarding the use of computers in chemistry teaching, it was concluded…

Wildlife software: procedures for publication of computer software

USGS Publications Warehouse

Samuel, M.D.

1990-01-01

Computers and computer software have become an integral part of the practice of wildlife science. Computers now play an important role in teaching, research, and management applications. Because of the specialized nature of wildlife problems, specific computer software is usually required to address a given problem (e.g., home range analysis). This type of software is not usually available from commercial vendors and therefore must be developed by those wildlife professionals with particular skill in computer programming. Current journal publication practices generally prevent a detailed description of computer software associated with new techniques. In addition, peer review of journal articles does not usually include a review of associated computer software. Thus, many wildlife professionals are usually unaware of computer software that would meet their needs or of major improvements in software they commonly use. Indeed most users of wildlife software learn of new programs or important changes only by word of mouth.

Porosity Development in a Coastal Setting: A Reactive Transport Model to Assess the Influence of Heterogeneity of Hydrological, Geochemical and Lithological Conditions

NASA Astrophysics Data System (ADS)

Maqueda, A.; Renard, P.; Cornaton, F. J.

2014-12-01

Coastal karst networks are formed by mineral dissolution, mainly calcite, in the freshwater-saltwater mixing zone. The problem has been approached first by studying the kinetics of calcite dissolution and then coupling ion-pairing software with flow and mass transport models. Porosity development models require high computational power. A workaround to reduce computational complexity is to assume the calcite dissolution reaction is relatively fast, thus equilibrium chemistry can be used to model it (Sanford & Konikow, 1989). Later developments allowed the full coupling of kinetics and transport in a model. However kinetics effects of calcite dissolution were found negligible under the single set of assumed hydrological and geochemical boundary conditions. A model is implemented with the coupling of FeFlow software as the flow & transport module and PHREEQC4FEFLOW (Wissmeier, 2013) ion-pairing module. The model is used to assess the influence of heterogeneities in hydrological, geochemical and lithological boundary conditions on porosity evolution. The hydrologic conditions present in the karst aquifer of Quintana Roo coast in Mexico are used as a guide for generating inputs for simulations.

CARES/LIFE Software Commercialization

NASA Technical Reports Server (NTRS)

1995-01-01

The NASA Lewis Research Center has entered into a letter agreement with BIOSYM Technologies Inc. (now merged with Molecular Simulations Inc. (MSI)). Under this agreement, NASA will provide a developmental copy of the CARES/LIFE computer program to BIOSYM for evaluation. This computer code predicts the time-dependent reliability of a thermomechanically loaded component. BIOSYM will become familiar with CARES/LIFE, provide results of computations useful in validating the code, evaluate it for potential commercialization, and submit suggestions for improvements or extensions to the code or its documentation. If BIOSYM/Molecular Simulations reaches a favorable evaluation of CARES/LIFE, NASA will enter into negotiations for a cooperative agreement with BIOSYM/Molecular Simulations to further develop the code--adding features such as a user-friendly interface and other improvements. This agreement would give BIOSYM intellectual property rights in the modified codes, which they could protect and then commercialize. NASA would provide BIOSYM with the NASA-developed source codes and would agree to cooperate with BIOSYM in further developing the code. In return, NASA would receive certain use rights in the modified CARES/LIFE program. Presently BIOSYM Technologies Inc. has been involved with integration issues concerning its merger with Molecular Simulations Inc., since both companies used to compete in the computational chemistry market, and to some degree, in the materials market. Consequently, evaluation of the CARES/LIFE software is on hold for a month or two while the merger is finalized. Their interest in CARES continues, however, and they expect to get back to the evaluation by early November 1995.

Reviews.

ERIC Educational Resources Information Center

Radcliffe, George; And Others

1988-01-01

Reviews three software packages: 1) a package containing 68 programs covering general topics in chemistry; 2) a package dealing with acid-base titration curves and allows for variables to be changed; 3) a chemistry tutorial and drill package. (MVL)

Computational Chemistry Comparison and Benchmark Database

National Institute of Standards and Technology Data Gateway

SRD 101 NIST Computational Chemistry Comparison and Benchmark Database (Web, free access)   The NIST Computational Chemistry Comparison and Benchmark Database is a collection of experimental and ab initio thermochemical properties for a selected set of molecules. The goals are to provide a benchmark set of molecules for the evaluation of ab initio computational methods and allow the comparison between different ab initio computational methods for the prediction of thermochemical properties.

48 CFR 227.7203-17 - Overseas contracts with foreign sources.

Code of Federal Regulations, 2013 CFR

2013-10-01

... COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7203-17 Overseas contracts with foreign sources. (a) The clause at 252.227-7032, Rights in Technical Data and Computer Software... Noncommercial Computer Software and Noncommercial Computer Software Documentation, when the Government requires...

48 CFR 227.7203-17 - Overseas contracts with foreign sources.

Code of Federal Regulations, 2010 CFR

2010-10-01

... COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7203-17 Overseas contracts with foreign sources. (a) The clause at 252.227-7032, Rights in Technical Data and Computer Software... Noncommercial Computer Software and Noncommercial Computer Software Documentation, when the Government requires...

48 CFR 227.7203-17 - Overseas contracts with foreign sources.

Code of Federal Regulations, 2014 CFR

2014-10-01

... COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7203-17 Overseas contracts with foreign sources. (a) The clause at 252.227-7032, Rights in Technical Data and Computer Software... Noncommercial Computer Software and Noncommercial Computer Software Documentation, when the Government requires...

48 CFR 227.7203-17 - Overseas contracts with foreign sources.

Code of Federal Regulations, 2011 CFR

2011-10-01

... COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7203-17 Overseas contracts with foreign sources. (a) The clause at 252.227-7032, Rights in Technical Data and Computer Software... Noncommercial Computer Software and Noncommercial Computer Software Documentation, when the Government requires...

48 CFR 227.7203-17 - Overseas contracts with foreign sources.

Code of Federal Regulations, 2012 CFR

2012-10-01

... COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7203-17 Overseas contracts with foreign sources. (a) The clause at 252.227-7032, Rights in Technical Data and Computer Software... Noncommercial Computer Software and Noncommercial Computer Software Documentation, when the Government requires...

Integrative Biological Chemistry Program Includes the Use of Informatics Tools, GIS and SAS Software Applications

ERIC Educational Resources Information Center

D'Souza, Malcolm J.; Kashmar, Richard J.; Hurst, Kent; Fiedler, Frank; Gross, Catherine E.; Deol, Jasbir K.; Wilson, Alora

2015-01-01

Wesley College is a private, primarily undergraduate minority-serving institution located in the historic district of Dover, Delaware (DE). The College recently revised its baccalaureate biological chemistry program requirements to include a one-semester Physical Chemistry for the Life Sciences course and project-based experiential learning…

21 CFR 862.2570 - Instrumentation for clinical multiplex test systems.

Code of Federal Regulations, 2010 CFR

2010-04-01

... HUMAN SERVICES (CONTINUED) MEDICAL DEVICES CLINICAL CHEMISTRY AND CLINICAL TOXICOLOGY DEVICES Clinical... hardware components, as well as raw data storage mechanisms, data acquisition software, and software to...

WebChem Viewer: a tool for the easy dissemination of chemical and structural data sets

PubMed Central

2014-01-01

Background Sharing sets of chemical data (e.g., chemical properties, docking scores, etc.) among collaborators with diverse skill sets is a common task in computer-aided drug design and medicinal chemistry. The ability to associate this data with images of the relevant molecular structures greatly facilitates scientific communication. There is a need for a simple, free, open-source program that can automatically export aggregated reports of entire chemical data sets to files viewable on any computer, regardless of the operating system and without requiring the installation of additional software. Results We here present a program called WebChem Viewer that automatically generates these types of highly portable reports. Furthermore, in designing WebChem Viewer we have also created a useful online web application for remotely generating molecular structures from SMILES strings. We encourage the direct use of this online application as well as its incorporation into other software packages. Conclusions With these features, WebChem Viewer enables interdisciplinary collaborations that require the sharing and visualization of small molecule structures and associated sets of heterogeneous chemical data. The program is released under the FreeBSD license and can be downloaded from http://nbcr.ucsd.edu/WebChemViewer. The associated web application (called “Smiley2png 1.0”) can be accessed through freely available web services provided by the National Biomedical Computation Resource at http://nbcr.ucsd.edu. PMID:24886360

THE INTEGRATED USE OF COMPUTATIONAL CHEMISTRY, SCANNING PROBE MICROSCOPY, AND VIRTUAL REALITY TO PREDICT THE CHEMICAL REACTIVITY OF ENVIRONMENTAL SURFACES

EPA Science Inventory

In the last decade three new techniques scanning probe microscopy (SPM), virtual reality (YR) and computational chemistry ave emerged with the combined capability of a priori predicting the chemically reactivity of environmental surfaces. Computational chemistry provides the cap...

Comptox Chemistry Dashboard: Web-Based Data Integration Hub for Environmental Chemistry and Toxicology Data (ACS Fall meeting 4 of 12)

EPA Science Inventory

The U.S. Environmental Protection Agency (EPA) Computational Toxicology Program integrate advances in biology, chemistry, exposure and computer science to help prioritize chemicals for further research based on potential human health risks. This work involves computational and da...

48 CFR 252.227-7027 - Deferred ordering of technical data or computer software.

Code of Federal Regulations, 2013 CFR

2013-10-01

... technical data or computer software. 252.227-7027 Section 252.227-7027 Federal Acquisition Regulations... data or computer software. As prescribed at 227.7103-8(b), use the following clause: Deferred Ordering of Technical Data or Computer Software (APR 1988) In addition to technical data or computer software...

48 CFR 252.227-7027 - Deferred ordering of technical data or computer software.

Code of Federal Regulations, 2011 CFR

2011-10-01

... technical data or computer software. 252.227-7027 Section 252.227-7027 Federal Acquisition Regulations... data or computer software. As prescribed at 227.7103-8(b), use the following clause: Deferred Ordering of Technical Data or Computer Software (APR 1988) In addition to technical data or computer software...

48 CFR 252.227-7027 - Deferred ordering of technical data or computer software.

Code of Federal Regulations, 2012 CFR

2012-10-01

... technical data or computer software. 252.227-7027 Section 252.227-7027 Federal Acquisition Regulations... data or computer software. As prescribed at 227.7103-8(b), use the following clause: Deferred Ordering of Technical Data or Computer Software (APR 1988) In addition to technical data or computer software...

48 CFR 252.227-7027 - Deferred ordering of technical data or computer software.

Code of Federal Regulations, 2014 CFR

2014-10-01

... technical data or computer software. 252.227-7027 Section 252.227-7027 Federal Acquisition Regulations... data or computer software. As prescribed at 227.7103-8(b), use the following clause: Deferred Ordering of Technical Data or Computer Software (APR 1988) In addition to technical data or computer software...

48 CFR 252.227-7027 - Deferred ordering of technical data or computer software.

Code of Federal Regulations, 2010 CFR

2010-10-01

... technical data or computer software. 252.227-7027 Section 252.227-7027 Federal Acquisition Regulations... data or computer software. As prescribed at 227.7103-8(b), use the following clause: Deferred Ordering of Technical Data or Computer Software (APR 1988) In addition to technical data or computer software...

Science for the Home: New Products Tackle Such Weighty Subjects as Immunology, Chemistry.

ERIC Educational Resources Information Center

Mace, Scott

1984-01-01

Discusses trends in science software for home and educational use. Examples of software on various science topics are provided, including packages which revolve around such television shows as "Nova" and "Voyage of the Mimi" and those produced by the Human Engineering Software. (JN)

The Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet age.

PubMed

Adams, Sam; de Castro, Pablo; Echenique, Pablo; Estrada, Jorge; Hanwell, Marcus D; Murray-Rust, Peter; Sherwood, Paul; Thomas, Jens; Townsend, Joe

2011-10-14

Computational Quantum Chemistry has developed into a powerful, efficient, reliable and increasingly routine tool for exploring the structure and properties of small to medium sized molecules. Many thousands of calculations are performed every day, some offering results which approach experimental accuracy. However, in contrast to other disciplines, such as crystallography, or bioinformatics, where standard formats and well-known, unified databases exist, this QC data is generally destined to remain locally held in files which are not designed to be machine-readable. Only a very small subset of these results will become accessible to the wider community through publication.In this paper we describe how the Quixote Project is developing the infrastructure required to convert output from a number of different molecular quantum chemistry packages to a common semantically rich, machine-readable format and to build respositories of QC results. Such an infrastructure offers benefits at many levels. The standardised representation of the results will facilitate software interoperability, for example making it easier for analysis tools to take data from different QC packages, and will also help with archival and deposition of results. The repository infrastructure, which is lightweight and built using Open software components, can be implemented at individual researcher, project, organisation or community level, offering the exciting possibility that in future many of these QC results can be made publically available, to be searched and interpreted just as crystallography and bioinformatics results are today.Although we believe that quantum chemists will appreciate the contribution the Quixote infrastructure can make to the organisation and and exchange of their results, we anticipate that greater rewards will come from enabling their results to be consumed by a wider community. As the respositories grow they will become a valuable source of chemical data for use by other disciplines in both research and education.The Quixote project is unconventional in that the infrastructure is being implemented in advance of a full definition of the data model which will eventually underpin it. We believe that a working system which offers real value to researchers based on tools and shared, searchable repositories will encourage early participation from a broader community, including both producers and consumers of data. In the early stages, searching and indexing can be performed on the chemical subject of the calculations, and well defined calculation meta-data. The process of defining more specific quantum chemical definitions, adding them to dictionaries and extracting them consistently from the results of the various software packages can then proceed in an incremental manner, adding additional value at each stage.Not only will these results help to change the data management model in the field of Quantum Chemistry, but the methodology can be applied to other pressing problems related to data in computational and experimental science.

The Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet age

PubMed Central

2011-01-01

Computational Quantum Chemistry has developed into a powerful, efficient, reliable and increasingly routine tool for exploring the structure and properties of small to medium sized molecules. Many thousands of calculations are performed every day, some offering results which approach experimental accuracy. However, in contrast to other disciplines, such as crystallography, or bioinformatics, where standard formats and well-known, unified databases exist, this QC data is generally destined to remain locally held in files which are not designed to be machine-readable. Only a very small subset of these results will become accessible to the wider community through publication. In this paper we describe how the Quixote Project is developing the infrastructure required to convert output from a number of different molecular quantum chemistry packages to a common semantically rich, machine-readable format and to build respositories of QC results. Such an infrastructure offers benefits at many levels. The standardised representation of the results will facilitate software interoperability, for example making it easier for analysis tools to take data from different QC packages, and will also help with archival and deposition of results. The repository infrastructure, which is lightweight and built using Open software components, can be implemented at individual researcher, project, organisation or community level, offering the exciting possibility that in future many of these QC results can be made publically available, to be searched and interpreted just as crystallography and bioinformatics results are today. Although we believe that quantum chemists will appreciate the contribution the Quixote infrastructure can make to the organisation and and exchange of their results, we anticipate that greater rewards will come from enabling their results to be consumed by a wider community. As the respositories grow they will become a valuable source of chemical data for use by other disciplines in both research and education. The Quixote project is unconventional in that the infrastructure is being implemented in advance of a full definition of the data model which will eventually underpin it. We believe that a working system which offers real value to researchers based on tools and shared, searchable repositories will encourage early participation from a broader community, including both producers and consumers of data. In the early stages, searching and indexing can be performed on the chemical subject of the calculations, and well defined calculation meta-data. The process of defining more specific quantum chemical definitions, adding them to dictionaries and extracting them consistently from the results of the various software packages can then proceed in an incremental manner, adding additional value at each stage. Not only will these results help to change the data management model in the field of Quantum Chemistry, but the methodology can be applied to other pressing problems related to data in computational and experimental science. PMID:21999363

The Inorganic Illustrator: A 3-D Graphical Supplement for Inorganic and Bioinorganic Chemistry Courses Distributed on CD-ROM

NASA Astrophysics Data System (ADS)

Childs, Scott L.; Hagen, Karl S.

1996-10-01

The visualization of molecular and solid state chemical structures in three dimensions is a particularly difficult problem for students to overcome when the primary means of communication is the two-dimensional world of textbooks, blackboards, and overhead projector screens. Recent editions of popular textbooks in organic, inorganic, and biochemistry have included stereoviews of molecules to aid the student, and stereoviews of crystal structures have been used in inorganic chemistry publications for many years. These are powerful aids for visualizing complex molecules, but with the exception of the biochemistry text mentioned above, they are limited to single, static images generally in black and white. Molecular model kits are routinely used very effectively in organic chemistry but their utility in inorganic chemistry is limited to all but the most simple molecules encountered. Now that personal computers are generally accessible and multimedia tools are starting to make an appearance in chemistry lecture halls (1), we can make our inorganic and bioinorganic chemistry and crystallography lectures come alive with the aid of the computer-based resources, which are the essence of this project. As part of this project we are accumulating a database of representative crystal structures of main group molecules, coordination complexes, organometallic compounds, small metalloproteins, bioinorganic model complexes, clusters, and solid state materials in Chem3D Plus format to be viewed with Chem3D Viewer, which is free software from Cambridge Scientific Computing. We are also generating a library of high-quality graphic images of these same molecules and structures using Cerius2 package from Molecular Simulations. These include polyhedral representations of clusters and solid state structures (see Fig. 1). Figure 1. Representation of the user interface: the title page and an example of polyhedral and ball-and-stick representation of an octanuclear iron-oxo cluster. The files of solid state structures will not be limited to single unit cells that are common in textbooks, but will present multiple cells such that the extended lattice of the material is evident. Navigation through these resources is through a unique open hypertext-based interface using Authorware, which allows the user to create complex applications that support movies, animation, and other graphics seamlessly. Chem3D Viewer is a powerful program that allows not only multiple visualization modes, but also the detailed analysis of both bonded and nonbonded distances and angles. This is particularly useful for recognizing symmetry elements within molecules, as the student can precisely align atoms along the screen's Cartesian axes or within its planes and subsequently rotate the molecules about the axes at precise angles. We are developing stand-alone interactive tutorials to assign point groups to molecules and clusters. In addition, tutorials are being developed that show how the Chem3D Viewer software can be most effectively used in a classroom setting for lectures or for home or lab use by the students. The Inorganic Illustrator will be made available to the education community for the cost of materials plus shipping and handling. Acknowledgment We would like to thank the NSF for financial support through the Division of Undergraduate Education Course and Curriculum Program (DUE-CCD 9455567). Literature Cited 1. Illman, D. L. Chem. Eng. News 1994, 72(May 9), 34.

48 CFR 227.7203-1 - Policy.

Code of Federal Regulations, 2014 CFR

2014-10-01

... OF DEFENSE GENERAL CONTRACTING REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7203-1 Policy. (a) DoD policy is to acquire only the computer software and computer software documentation, and the rights in such software or documentation, necessary...

48 CFR 227.7203-1 - Policy.

Code of Federal Regulations, 2011 CFR

2011-10-01

... OF DEFENSE GENERAL CONTRACTING REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7203-1 Policy. (a) DoD policy is to acquire only the computer software and computer software documentation, and the rights in such software or documentation, necessary...

48 CFR 227.7203-1 - Policy.

Code of Federal Regulations, 2010 CFR

2010-10-01

... OF DEFENSE GENERAL CONTRACTING REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7203-1 Policy. (a) DoD policy is to acquire only the computer software and computer software documentation, and the rights in such software or documentation, necessary...

48 CFR 227.7203-1 - Policy.

Code of Federal Regulations, 2013 CFR

2013-10-01

... OF DEFENSE GENERAL CONTRACTING REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7203-1 Policy. (a) DoD policy is to acquire only the computer software and computer software documentation, and the rights in such software or documentation, necessary...

48 CFR 227.7203-1 - Policy.

Code of Federal Regulations, 2012 CFR

2012-10-01

... OF DEFENSE GENERAL CONTRACTING REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7203-1 Policy. (a) DoD policy is to acquire only the computer software and computer software documentation, and the rights in such software or documentation, necessary...

48 CFR 227.7205 - Contracts for special works.

Code of Federal Regulations, 2014 CFR

2014-10-01

... Computer Software and Computer Software Documentation 227.7205 Contracts for special works. (a) Use the... a specific need to control the distribution of computer software or computer software documentation..., modification, reproduction, release, performance, display, or disclosure of such software or documentation. Use...

48 CFR 227.7205 - Contracts for special works.

Code of Federal Regulations, 2010 CFR

2010-10-01

... Computer Software and Computer Software Documentation 227.7205 Contracts for special works. (a) Use the... a specific need to control the distribution of computer software or computer software documentation..., modification, reproduction, release, performance, display, or disclosure of such software or documentation. Use...

Shape resonances of Be- and Mg- investigated with the method of analytic continuation

NASA Astrophysics Data System (ADS)

Čurík, Roman; Paidarová, I.; Horáček, J.

2018-05-01

The regularized method of analytic continuation is used to study the low-energy negative-ion states of beryllium (configuration 2 s2ɛ p 2P ) and magnesium (configuration 3 s2ɛ p 2P ) atoms. The method applies an additional perturbation potential and requires only routine bound-state multi-electron quantum calculations. Such computations are accessible by most of the free or commercial quantum chemistry software available for atoms and molecules. The perturbation potential is implemented as a spherical Gaussian function with a fixed width. Stability of the analytic continuation technique with respect to the width and with respect to the input range of electron affinities is studied in detail. The computed resonance parameters Er=0.282 eV, Γ =0.316 eV for the 2 p state of Be- and Er=0.188 eV, Γ =0.167 for the 3 p state of Mg- agree well with the best results obtained by much more elaborate and computationally demanding present-day methods.

MOLSIM: A modular molecular simulation software

PubMed Central

Jurij, Reščič

2015-01-01

The modular software MOLSIM for all‐atom molecular and coarse‐grained simulations is presented with focus on the underlying concepts used. The software possesses four unique features: (1) it is an integrated software for molecular dynamic, Monte Carlo, and Brownian dynamics simulations; (2) simulated objects are constructed in a hierarchical fashion representing atoms, rigid molecules and colloids, flexible chains, hierarchical polymers, and cross‐linked networks; (3) long‐range interactions involving charges, dipoles and/or anisotropic dipole polarizabilities are handled either with the standard Ewald sum, the smooth particle mesh Ewald sum, or the reaction‐field technique; (4) statistical uncertainties are provided for all calculated observables. In addition, MOLSIM supports various statistical ensembles, and several types of simulation cells and boundary conditions are available. Intermolecular interactions comprise tabulated pairwise potentials for speed and uniformity and many‐body interactions involve anisotropic polarizabilities. Intramolecular interactions include bond, angle, and crosslink potentials. A very large set of analyses of static and dynamic properties is provided. The capability of MOLSIM can be extended by user‐providing routines controlling, for example, start conditions, intermolecular potentials, and analyses. An extensive set of case studies in the field of soft matter is presented covering colloids, polymers, and crosslinked networks. © 2015 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc. PMID:25994597

Software Reviews.

ERIC Educational Resources Information Center

Bitter, Gary G., Ed.

1989-01-01

Describes three software packages: (1) "MacMendeleev"--database/graphic display for chemistry, grades 10-12, Macintosh; (2) "Geometry One: Foundations"--geometry tutorial, grades 7-12, IBM; (3) "Mathematics Exploration Toolkit"--algebra and calculus tutorial, grades 8-12, IBM. (MVL)

48 CFR 227.7203-6 - Contract clauses.

Code of Federal Regulations, 2010 CFR

2010-10-01

... Software and Computer Software Documentation 227.7203-6 Contract clauses. (a)(1) Use the clause at 252.227-7014, Rights in Noncommercial Computer Software and Noncommercial Computer Software Documentation, in solicitations and contracts when the successful offeror(s) will be required to deliver computer software or...

48 CFR 227.7203-6 - Contract clauses.

Code of Federal Regulations, 2012 CFR

2012-10-01

... Software and Computer Software Documentation 227.7203-6 Contract clauses. (a)(1) Use the clause at 252.227-7014, Rights in Noncommercial Computer Software and Noncommercial Computer Software Documentation, in solicitations and contracts when the successful offeror(s) will be required to deliver computer software or...

48 CFR 227.7203-6 - Contract clauses.

Code of Federal Regulations, 2014 CFR

2014-10-01

... Software and Computer Software Documentation 227.7203-6 Contract clauses. (a)(1) Use the clause at 252.227-7014, Rights in Noncommercial Computer Software and Noncommercial Computer Software Documentation, in solicitations and contracts when the successful offeror(s) will be required to deliver computer software or...

48 CFR 227.7203-6 - Contract clauses.

Code of Federal Regulations, 2011 CFR

2011-10-01

... Software and Computer Software Documentation 227.7203-6 Contract clauses. (a)(1) Use the clause at 252.227-7014, Rights in Noncommercial Computer Software and Noncommercial Computer Software Documentation, in solicitations and contracts when the successful offeror(s) will be required to deliver computer software or...

48 CFR 227.7203-6 - Contract clauses.

Code of Federal Regulations, 2013 CFR

2013-10-01

... Software and Computer Software Documentation 227.7203-6 Contract clauses. (a)(1) Use the clause at 252.227-7014, Rights in Noncommercial Computer Software and Noncommercial Computer Software Documentation, in solicitations and contracts when the successful offeror(s) will be required to deliver computer software or...

QuBiLS-MAS, open source multi-platform software for atom- and bond-based topological (2D) and chiral (2.5D) algebraic molecular descriptors computations.

PubMed

Valdés-Martiní, José R; Marrero-Ponce, Yovani; García-Jacas, César R; Martinez-Mayorga, Karina; Barigye, Stephen J; Vaz d'Almeida, Yasser Silveira; Pham-The, Hai; Pérez-Giménez, Facundo; Morell, Carlos A

2017-06-07

In previous reports, Marrero-Ponce et al. proposed algebraic formalisms for characterizing topological (2D) and chiral (2.5D) molecular features through atom- and bond-based ToMoCoMD-CARDD (acronym for Topological Molecular Computational Design-Computer Aided Rational Drug Design) molecular descriptors. These MDs codify molecular information based on the bilinear, quadratic and linear algebraic forms and the graph-theoretical electronic-density and edge-adjacency matrices in order to consider atom- and bond-based relations, respectively. These MDs have been successfully applied in the screening of chemical compounds of different therapeutic applications ranging from antimalarials, antibacterials, tyrosinase inhibitors and so on. To compute these MDs, a computational program with the same name was initially developed. However, this in house software barely offered the functionalities required in contemporary molecular modeling tasks, in addition to the inherent limitations that made its usability impractical. Therefore, the present manuscript introduces the QuBiLS-MAS (acronym for Quadratic, Bilinear and N-Linear mapS based on graph-theoretic electronic-density Matrices and Atomic weightingS) software designed to compute topological (0-2.5D) molecular descriptors based on bilinear, quadratic and linear algebraic forms for atom- and bond-based relations. The QuBiLS-MAS module was designed as standalone software, in which extensions and generalizations of the former ToMoCoMD-CARDD 2D-algebraic indices are implemented, considering the following aspects: (a) two new matrix normalization approaches based on double-stochastic and mutual probability formalisms; (b) topological constraints (cut-offs) to take into account particular inter-atomic relations; (c) six additional atomic properties to be used as weighting schemes in the calculation of the molecular vectors; (d) four new local-fragments to consider molecular regions of interest; (e) number of lone-pair electrons in chemical structure defined by diagonal coefficients in matrix representations; and (f) several aggregation operators (invariants) applied over atom/bond-level descriptors in order to compute global indices. This software permits the parallel computation of the indices, contains a batch processing module and data curation functionalities. This program was developed in Java v1.7 using the Chemistry Development Kit library (version 1.4.19). The QuBiLS-MAS software consists of two components: a desktop interface (GUI) and an API library allowing for the easy integration of the latter in chemoinformatics applications. The relevance of the novel extensions and generalizations implemented in this software is demonstrated through three studies. Firstly, a comparative Shannon's entropy based variability study for the proposed QuBiLS-MAS and the DRAGON indices demonstrates superior performance for the former. A principal component analysis reveals that the QuBiLS-MAS approach captures chemical information orthogonal to that codified by the DRAGON descriptors. Lastly, a QSAR study for the binding affinity to the corticosteroid-binding globulin using Cramer's steroid dataset is carried out. From these analyses, it is revealed that the QuBiLS-MAS approach for atom-pair relations yields similar-to-superior performance with regard to other QSAR methodologies reported in the literature. Therefore, the QuBiLS-MAS approach constitutes a useful tool for the diversity analysis of chemical compound datasets and high-throughput screening of structure-activity data.

Europa's Compositional Evolution and Ocean Salinity

NASA Astrophysics Data System (ADS)

Vance, S.; Glein, C.; Bouquet, A.; Cammarano, F.; McKinnon, W. B.

2017-12-01

Europa's ocean depth and composition have likely evolved through time, in step with the temperature of its mantle, and in concert with the loss of water and hydrogen to space and accretion of water and other chemical species from comets, dust, and Io's volcanism. A key aspect to understanding the consequences of these processes is combining internal structure models with detailed calculations of ocean composition, which to date has not been done. This owes in part to the unavailability of suitable thermodynamic databases for aqueous chemistry above 0.5 GPa. Recent advances in high pressure aqueous chemistry and water-rock interactions allow us to compute the equilibrium ionic conditions and pH everywhere in Europa's interior. In this work, we develop radial structure and composition models for Europa that include self-consistent thermodynamics of all materials, developed using the PlanetProfile software. We will describe the potential hydration states and porosity of the rocky interior, and the partitioning of primordial sulfur between this layer, an underlying metallic core, and the ocean above. We will use these results to compute the ocean's salinity by extraction from the upper part of the rocky layer. In this context, we will also consider the fluxes of reductants from Europa's interior due to high-temperature hydrothermalism, serpentinization, and endogenic radiolysis.

Integrated multidisciplinary CAD/CAE environment for micro-electro-mechanical systems (MEMS)

NASA Astrophysics Data System (ADS)

Przekwas, Andrzej J.

1999-03-01

Computational design of MEMS involves several strongly coupled physical disciplines, including fluid mechanics, heat transfer, stress/deformation dynamics, electronics, electro/magneto statics, calorics, biochemistry and others. CFDRC is developing a new generation multi-disciplinary CAD systems for MEMS using high-fidelity field solvers on unstructured, solution-adaptive grids for a full range of disciplines. The software system, ACE + MEMS, includes all essential CAD tools; geometry/grid generation for multi- discipline, multi-equation solvers, GUI, tightly coupled configurable 3D field solvers for FVM, FEM and BEM and a 3D visualization/animation tool. The flow/heat transfer/calorics/chemistry equations are solved with unstructured adaptive FVM solver, stress/deformation are computed with a FEM STRESS solver and a FAST BEM solver is used to solve linear heat transfer, electro/magnetostatics and elastostatics equations on adaptive polygonal surface grids. Tight multidisciplinary coupling and automatic interoperability between the tools was achieved by designing a comprehensive database structure and APIs for complete model definition. The virtual model definition is implemented in data transfer facility, a publicly available tool described in this paper. The paper presents overall description of the software architecture and MEMS design flow in ACE + MEMS. It describes current status, ongoing effort and future plans for the software. The paper also discusses new concepts of mixed-level and mixed- dimensionality capability in which 1D microfluidic networks are simulated concurrently with 3D high-fidelity models of discrete components.

48 CFR 52.227-14 - Rights in Data-General.

Code of Federal Regulations, 2010 CFR

2010-10-01

... software. Computer software—(1) Means (i) Computer programs that comprise a series of instructions, rules... or computer software documentation. Computer software documentation means owner's manuals, user's... medium, that explain the capabilities of the computer software or provide instructions for using the...

48 CFR 227.7203-9 - Copyright.

Code of Federal Regulations, 2010 CFR

2010-10-01

... Software and Computer Software Documentation 227.7203-9 Copyright. (a) Copyright license. (1) The clause at 252.227-7014, Rights in Noncommercial Computer Software and Noncommercial Computer Software... Government to reproduce the software or documentation, distribute copies, perform or display the software or...

48 CFR 227.7203-9 - Copyright.

Code of Federal Regulations, 2013 CFR

2013-10-01

... Software and Computer Software Documentation 227.7203-9 Copyright. (a) Copyright license. (1) The clause at 252.227-7014, Rights in Noncommercial Computer Software and Noncommercial Computer Software... Government to reproduce the software or documentation, distribute copies, perform or display the software or...

48 CFR 227.7203-9 - Copyright.

Code of Federal Regulations, 2011 CFR

2011-10-01

... Software and Computer Software Documentation 227.7203-9 Copyright. (a) Copyright license. (1) The clause at 252.227-7014, Rights in Noncommercial Computer Software and Noncommercial Computer Software... Government to reproduce the software or documentation, distribute copies, perform or display the software or...

48 CFR 227.7203-9 - Copyright.

Code of Federal Regulations, 2014 CFR

2014-10-01

... Software and Computer Software Documentation 227.7203-9 Copyright. (a) Copyright license. (1) The clause at 252.227-7014, Rights in Noncommercial Computer Software and Noncommercial Computer Software... Government to reproduce the software or documentation, distribute copies, perform or display the software or...

48 CFR 227.7203-9 - Copyright.

Code of Federal Regulations, 2012 CFR

2012-10-01

... Software and Computer Software Documentation 227.7203-9 Copyright. (a) Copyright license. (1) The clause at 252.227-7014, Rights in Noncommercial Computer Software and Noncommercial Computer Software... Government to reproduce the software or documentation, distribute copies, perform or display the software or...

48 CFR 227.7203-13 - Government right to review, verify, challenge and validate asserted restrictions.

Code of Federal Regulations, 2013 CFR

2013-10-01

... REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227..., reproduce, release, or disclose computer software or computer software documentation do not, by themselves, determine the extent of the Government's rights in such software or documentation. The Government may...

48 CFR 227.7203-13 - Government right to review, verify, challenge and validate asserted restrictions.

Code of Federal Regulations, 2011 CFR

2011-10-01

... REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227..., reproduce, release, or disclose computer software or computer software documentation do not, by themselves, determine the extent of the Government's rights in such software or documentation. The Government may...

48 CFR 227.7203-13 - Government right to review, verify, challenge and validate asserted restrictions.

Code of Federal Regulations, 2014 CFR

2014-10-01

... REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227..., reproduce, release, or disclose computer software or computer software documentation do not, by themselves, determine the extent of the Government's rights in such software or documentation. The Government may...

48 CFR 227.7203-13 - Government right to review, verify, challenge and validate asserted restrictions.

Code of Federal Regulations, 2012 CFR

2012-10-01

... REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227..., reproduce, release, or disclose computer software or computer software documentation do not, by themselves, determine the extent of the Government's rights in such software or documentation. The Government may...

48 CFR 227.7203-13 - Government right to review, verify, challenge and validate asserted restrictions.

Code of Federal Regulations, 2010 CFR

2010-10-01

... REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227..., reproduce, release, or disclose computer software or computer software documentation do not, by themselves, determine the extent of the Government's rights in such software or documentation. The Government may...

The ChemViz Project: Using a Supercomputer To Illustrate Abstract Concepts in Chemistry.

ERIC Educational Resources Information Center

Beckwith, E. Kenneth; Nelson, Christopher

1998-01-01

Describes the Chemistry Visualization (ChemViz) Project, a Web venture maintained by the University of Illinois National Center for Supercomputing Applications (NCSA) that enables high school students to use computational chemistry as a technique for understanding abstract concepts. Discusses the evolution of computational chemistry and provides a…

Effects of Combined Hands-on Laboratory and Computer Modeling on Student Learning of Gas Laws: A Quasi-Experimental Study

ERIC Educational Resources Information Center

Liu, Xiufeng

2006-01-01

Based on current theories of chemistry learning, this study intends to test a hypothesis that computer modeling enhanced hands-on chemistry laboratories are more effective than hands-on laboratories or computer modeling laboratories alone in facilitating high school students' understanding of chemistry concepts. Thirty-three high school chemistry…

Improving Students' Understanding of Molecular Structure through Broad-Based Use of Computer Models in the Undergraduate Organic Chemistry Lecture

ERIC Educational Resources Information Center

Springer, Michael T.

2014-01-01

Several articles suggest how to incorporate computer models into the organic chemistry laboratory, but relatively few papers discuss how to incorporate these models broadly into the organic chemistry lecture. Previous research has suggested that "manipulating" physical or computer models enhances student understanding; this study…

Computer software.

PubMed

Rosenthal, L E

1986-10-01

Software is the component in a computer system that permits the hardware to perform the various functions that a computer system is capable of doing. The history of software and its development can be traced to the early nineteenth century. All computer systems are designed to utilize the "stored program concept" as first developed by Charles Babbage in the 1850s. The concept was lost until the mid-1940s, when modern computers made their appearance. Today, because of the complex and myriad tasks that a computer system can perform, there has been a differentiation of types of software. There is software designed to perform specific business applications. There is software that controls the overall operation of a computer system. And there is software that is designed to carry out specialized tasks. Regardless of types, software is the most critical component of any computer system. Without it, all one has is a collection of circuits, transistors, and silicone chips.

Exploration Guides as a Strategy to Improve the Effectiveness of Educational Software in Chemistry

ERIC Educational Resources Information Center

Paiva, Joao Carlos; da Costa, Luiza Alves

2010-01-01

Guiding students while they explore educational software is important in order to convey the pedagogical pragmatism that many programs seem to lack. This article points out some characteristics that we believe educational software exploration guides must contain for students to benefit from using these programs. The supporting information includes…

Science Laboratory Depth of Learning: Interactive Multimedia Simulation and Virtual Dissection Software

ERIC Educational Resources Information Center

Yuza, Steve C.

2010-01-01

The purpose of this study was to determine the effects of interactive multimedia simulations and virtual dissection software on depth of learning among students participating in biology and chemistry laboratory courses. By understanding more about how simulation and virtual dissection software changes depth of learning, educators will have the…

Computations and interpretations: The growth of quantum chemistry, 1927-1967

NASA Astrophysics Data System (ADS)

Park, Buhm Soon

1999-10-01

This dissertation is a contribution to the historical study of scientific disciplines in the twentieth century. It seeks to examine the development of quantum chemistry during the four decades after its inception in 1927. This development was manifest in theories, tools, scientists, and institutions, all of which constituted the disciplinary identity of quantum chemistry. To characterize its identity, I deal with the origins of key ideas and concepts; the change of computational tools from desk calculators to digital computers; the formation of a network among research groups and individuals; and the institutionalization of annual meetings. The dissertation's thesis is three-fold. First, in the pre- World War II years, there were individual contributions to the development of theories in quantum chemistry, but the founding fathers worked in their disciplinary contexts of physics or chemistry with little interest in building a quantum chemistry community. Second, the introduction of electronic digital computers in the postwar years affected the resurgence of the ab initio approach-the attempt to solve the Schrödinger equation without recourse to empirical data-and also the emergence of a community of quantum chemists. But the use of computers did not give rise to a consensus over the aims, methods, or content of the discipline. Third, quantum chemistry exerted a significant influence upon the transformation of chemical education and research in general, thanks to ``chemical translators,'' who sought to explain the gist of quantum chemistry in a language that chemists could understand. In sum, quantum chemistry has been a discipline characterized by diverse traditions, and the whole of chemistry has been under the influence of computations and interpretations made by quantum chemists.

Foreign Language Translation of Chemical Nomenclature by Computer

PubMed Central

2009-01-01

Chemical compound names remain the primary method for conveying molecular structures between chemists and researchers. In research articles, patents, chemical catalogues, government legislation, and textbooks, the use of IUPAC and traditional compound names is universal, despite efforts to introduce more machine-friendly representations such as identifiers and line notations. Fortunately, advances in computing power now allow chemical names to be parsed and generated (read and written) with almost the same ease as conventional connection tables. A significant complication, however, is that although the vast majority of chemistry uses English nomenclature, a significant fraction is in other languages. This complicates the task of filing and analyzing chemical patents, purchasing from compound vendors, and text mining research articles or Web pages. We describe some issues with manipulating chemical names in various languages, including British, American, German, Japanese, Chinese, Spanish, Swedish, Polish, and Hungarian, and describe the current state-of-the-art in software tools to simplify the process. PMID:19239237

Quantum information processing with superconducting circuits: a review.

PubMed

Wendin, G

2017-10-01

During the last ten years, superconducting circuits have passed from being interesting physical devices to becoming contenders for near-future useful and scalable quantum information processing (QIP). Advanced quantum simulation experiments have been shown with up to nine qubits, while a demonstration of quantum supremacy with fifty qubits is anticipated in just a few years. Quantum supremacy means that the quantum system can no longer be simulated by the most powerful classical supercomputers. Integrated classical-quantum computing systems are already emerging that can be used for software development and experimentation, even via web interfaces. Therefore, the time is ripe for describing some of the recent development of superconducting devices, systems and applications. As such, the discussion of superconducting qubits and circuits is limited to devices that are proven useful for current or near future applications. Consequently, the centre of interest is the practical applications of QIP, such as computation and simulation in Physics and Chemistry.

Quantum information processing with superconducting circuits: a review

NASA Astrophysics Data System (ADS)

Wendin, G.

2017-10-01

During the last ten years, superconducting circuits have passed from being interesting physical devices to becoming contenders for near-future useful and scalable quantum information processing (QIP). Advanced quantum simulation experiments have been shown with up to nine qubits, while a demonstration of quantum supremacy with fifty qubits is anticipated in just a few years. Quantum supremacy means that the quantum system can no longer be simulated by the most powerful classical supercomputers. Integrated classical-quantum computing systems are already emerging that can be used for software development and experimentation, even via web interfaces. Therefore, the time is ripe for describing some of the recent development of superconducting devices, systems and applications. As such, the discussion of superconducting qubits and circuits is limited to devices that are proven useful for current or near future applications. Consequently, the centre of interest is the practical applications of QIP, such as computation and simulation in Physics and Chemistry.

48 CFR 227.7202-1 - Policy.

Code of Federal Regulations, 2011 CFR

2011-10-01

... OF DEFENSE GENERAL CONTRACTING REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7202-1 Policy. (a) Commercial computer software or commercial computer software documentation shall be acquired under the licenses customarily provided to the public...

48 CFR 227.7202-1 - Policy.

Code of Federal Regulations, 2014 CFR

2014-10-01

... OF DEFENSE GENERAL CONTRACTING REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7202-1 Policy. (a) Commercial computer software or commercial computer software documentation shall be acquired under the licenses customarily provided to the public...

48 CFR 227.7202-1 - Policy.

Code of Federal Regulations, 2013 CFR

2013-10-01

... OF DEFENSE GENERAL CONTRACTING REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7202-1 Policy. (a) Commercial computer software or commercial computer software documentation shall be acquired under the licenses customarily provided to the public...

48 CFR 227.7202-1 - Policy.

Code of Federal Regulations, 2012 CFR

2012-10-01

... OF DEFENSE GENERAL CONTRACTING REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7202-1 Policy. (a) Commercial computer software or commercial computer software documentation shall be acquired under the licenses customarily provided to the public...

48 CFR 227.7202-1 - Policy.

Code of Federal Regulations, 2010 CFR

2010-10-01

... OF DEFENSE GENERAL CONTRACTING REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7202-1 Policy. (a) Commercial computer software or commercial computer software documentation shall be acquired under the licenses customarily provided to the public...

77 FR 50726 - Software Requirement Specifications for Digital Computer Software and Complex Electronics Used in...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-08-22

... Computer Software and Complex Electronics Used in Safety Systems of Nuclear Power Plants AGENCY: Nuclear...-1209, ``Software Requirement Specifications for Digital Computer Software and Complex Electronics used... Electronics Engineers (ANSI/IEEE) Standard 830-1998, ``IEEE Recommended Practice for Software Requirements...

48 CFR 227.7207 - Contractor data repositories.

Code of Federal Regulations, 2012 CFR

2012-10-01

... Computer Software and Computer Software Documentation 227.7207 Contractor data repositories. Follow 227.7108 when it is in the Government's interests to have a data repository include computer software or to have a separate computer software repository. Contractual instruments establishing the repository...

48 CFR 227.7200 - Scope of subpart.

Code of Federal Regulations, 2013 CFR

2013-10-01

... OF DEFENSE GENERAL CONTRACTING REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7200 Scope of subpart. This subpart— (a) Prescribes policies and procedures for the acquisition of computer software and computer software documentation, and the...

48 CFR 227.7200 - Scope of subpart.

Code of Federal Regulations, 2014 CFR

2014-10-01

... OF DEFENSE GENERAL CONTRACTING REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7200 Scope of subpart. This subpart— (a) Prescribes policies and procedures for the acquisition of computer software and computer software documentation, and the...

48 CFR 227.7200 - Scope of subpart.

Code of Federal Regulations, 2010 CFR

2010-10-01

... OF DEFENSE GENERAL CONTRACTING REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7200 Scope of subpart. This subpart— (a) Prescribes policies and procedures for the acquisition of computer software and computer software documentation, and the...

48 CFR 227.7207 - Contractor data repositories.

Code of Federal Regulations, 2011 CFR

2011-10-01

... Computer Software and Computer Software Documentation 227.7207 Contractor data repositories. Follow 227.7108 when it is in the Government's interests to have a data repository include computer software or to have a separate computer software repository. Contractual instruments establishing the repository...

48 CFR 227.7207 - Contractor data repositories.

Code of Federal Regulations, 2014 CFR

2014-10-01

... Computer Software and Computer Software Documentation 227.7207 Contractor data repositories. Follow 227.7108 when it is in the Government's interests to have a data repository include computer software or to have a separate computer software repository. Contractual instruments establishing the repository...

48 CFR 227.7200 - Scope of subpart.

Code of Federal Regulations, 2011 CFR

2011-10-01

... OF DEFENSE GENERAL CONTRACTING REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7200 Scope of subpart. This subpart— (a) Prescribes policies and procedures for the acquisition of computer software and computer software documentation, and the...

48 CFR 227.7207 - Contractor data repositories.

Code of Federal Regulations, 2013 CFR

2013-10-01

... Computer Software and Computer Software Documentation 227.7207 Contractor data repositories. Follow 227.7108 when it is in the Government's interests to have a data repository include computer software or to have a separate computer software repository. Contractual instruments establishing the repository...

48 CFR 227.7200 - Scope of subpart.

Code of Federal Regulations, 2012 CFR

2012-10-01

... OF DEFENSE GENERAL CONTRACTING REQUIREMENTS PATENTS, DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7200 Scope of subpart. This subpart— (a) Prescribes policies and procedures for the acquisition of computer software and computer software documentation, and the...

JDFTx: Software for joint density-functional theory

DOE PAGES

Sundararaman, Ravishankar; Letchworth-Weaver, Kendra; Schwarz, Kathleen A.; ...

2017-11-14

Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing development of new methods is necessary for accurate predictions of new classes of materials and properties, and for connecting to nano- and mesoscale properties using coarse-grained theories. JDFTx is a fully-featured open-source electronic DFT software designed specifically to facilitate rapid development of new theories, models and algorithms. Using an algebraic formulation as an abstraction layer, compact C++11 code automatically performs well on diverse hardware including GPUs (Graphics Processing Units). This code hosts the development of joint density-functional theory (JDFT) thatmore » combines electronic DFT with classical DFT and continuum models of liquids for first-principles calculations of solvated and electrochemical systems. In addition, the modular nature of the code makes it easy to extend and interface with, facilitating the development of multi-scale toolkits that connect to ab initio calculations, e.g. photo-excited carrier dynamics combining electron and phonon calculations with electromagnetic simulations.« less

JDFTx: Software for joint density-functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sundararaman, Ravishankar; Letchworth-Weaver, Kendra; Schwarz, Kathleen A.

Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing development of new methods is necessary for accurate predictions of new classes of materials and properties, and for connecting to nano- and mesoscale properties using coarse-grained theories. JDFTx is a fully-featured open-source electronic DFT software designed specifically to facilitate rapid development of new theories, models and algorithms. Using an algebraic formulation as an abstraction layer, compact C++11 code automatically performs well on diverse hardware including GPUs (Graphics Processing Units). This code hosts the development of joint density-functional theory (JDFT) thatmore » combines electronic DFT with classical DFT and continuum models of liquids for first-principles calculations of solvated and electrochemical systems. In addition, the modular nature of the code makes it easy to extend and interface with, facilitating the development of multi-scale toolkits that connect to ab initio calculations, e.g. photo-excited carrier dynamics combining electron and phonon calculations with electromagnetic simulations.« less

A Multimedia Approach to Lab Reporting via Computer Presentation Software

NASA Astrophysics Data System (ADS)

Jenkinson, Gregory T.; Fraiman, Ana

1999-02-01

The use of multimedia software presents a new way for the educator to gather and present information. In a laboratory report, students are required to gather and present data that are available from a wide variety of resources. In the past, this information was compiled into a hard-copy report, consisting merely of text and possibly two-dimensional graphics. Today, Northeastern Illinois University students use Podium, one of many multimedia presentation applications available on the market. These presentation applications offer a rich array of choices for the type and quantity of information to compile. This "paperless" implementation gives students the opportunity to create a lab report that is a network of ideas, cross-referenced with hyperlinks in a personal fashion that is logical for that particular student. The use of hyperlinks allows easy access to previously learned concepts that may be needed for future labs. This new technology allows students to make links of their own and to begin to see chemistry as an encompassing industry with connection to all disciplines of science.

Promoting Intrinsic and Extrinsic Motivation among Chemistry Students Using Computer-Assisted Instruction

ERIC Educational Resources Information Center

Gambari, Isiaka A.; Gbodi, Bimpe E.; Olakanmi, Eyitao U.; Abalaka, Eneojo N.

2016-01-01

The role of computer-assisted instruction in promoting intrinsic and extrinsic motivation among Nigerian secondary school chemistry students was investigated in this study. The study employed two modes of computer-assisted instruction (computer simulation instruction and computer tutorial instructional packages) and two levels of gender (male and…

48 CFR 227.7203-11 - Contractor procedures and records.

Code of Federal Regulations, 2012 CFR

2012-10-01

... Rights in Computer Software and Computer Software Documentation 227.7203-11 Contractor procedures and records. (a) The clause at 252.227-7014, Rights in Noncommercial Computer Software and Noncommercial Computer Software Documentation, requires a contractor, and its subcontractors or suppliers that will...

48 CFR 212.212 - Computer software.

Code of Federal Regulations, 2013 CFR

2013-10-01

... 48 Federal Acquisition Regulations System 3 2013-10-01 2013-10-01 false Computer software. 212.212... Acquisition of Commercial Items 212.212 Computer software. (1) Departments and agencies shall identify and... technology development), opportunities for the use of commercial computer software and other non...

48 CFR 227.7203-11 - Contractor procedures and records.

Code of Federal Regulations, 2013 CFR

2013-10-01

... Rights in Computer Software and Computer Software Documentation 227.7203-11 Contractor procedures and records. (a) The clause at 252.227-7014, Rights in Noncommercial Computer Software and Noncommercial Computer Software Documentation, requires a contractor, and its subcontractors or suppliers that will...

48 CFR 212.212 - Computer software.

Code of Federal Regulations, 2011 CFR

2011-10-01

... 48 Federal Acquisition Regulations System 3 2011-10-01 2011-10-01 false Computer software. 212.212... Acquisition of Commercial Items 212.212 Computer software. (1) Departments and agencies shall identify and... technology development), opportunities for the use of commercial computer software and other non...

48 CFR 212.212 - Computer software.

Code of Federal Regulations, 2012 CFR

2012-10-01

... 48 Federal Acquisition Regulations System 3 2012-10-01 2012-10-01 false Computer software. 212.212... Acquisition of Commercial Items 212.212 Computer software. (1) Departments and agencies shall identify and... technology development), opportunities for the use of commercial computer software and other non...

48 CFR 212.212 - Computer software.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 48 Federal Acquisition Regulations System 3 2010-10-01 2010-10-01 false Computer software. 212.212... Acquisition of Commercial Items 212.212 Computer software. (1) Departments and agencies shall identify and... technology development), opportunities for the use of commercial computer software and other non...

48 CFR 212.212 - Computer software.

Code of Federal Regulations, 2014 CFR

2014-10-01

... 48 Federal Acquisition Regulations System 3 2014-10-01 2014-10-01 false Computer software. 212.212... Acquisition of Commercial Items 212.212 Computer software. (1) Departments and agencies shall identify and... technology development), opportunities for the use of commercial computer software and other non...

48 CFR 227.7203-11 - Contractor procedures and records.

Code of Federal Regulations, 2014 CFR

2014-10-01

... Rights in Computer Software and Computer Software Documentation 227.7203-11 Contractor procedures and records. (a) The clause at 252.227-7014, Rights in Noncommercial Computer Software and Noncommercial Computer Software Documentation, requires a contractor, and its subcontractors or suppliers that will...

48 CFR 227.7203-11 - Contractor procedures and records.

Code of Federal Regulations, 2011 CFR

2011-10-01

... Rights in Computer Software and Computer Software Documentation 227.7203-11 Contractor procedures and records. (a) The clause at 252.227-7014, Rights in Noncommercial Computer Software and Noncommercial Computer Software Documentation, requires a contractor, and its subcontractors or suppliers that will...

48 CFR 227.7203-11 - Contractor procedures and records.

Code of Federal Regulations, 2010 CFR

2010-10-01

... Rights in Computer Software and Computer Software Documentation 227.7203-11 Contractor procedures and records. (a) The clause at 252.227-7014, Rights in Noncommercial Computer Software and Noncommercial Computer Software Documentation, requires a contractor, and its subcontractors or suppliers that will...

DIVE: A Graph-based Visual Analytics Framework for Big Data

PubMed Central

Rysavy, Steven J.; Bromley, Dennis; Daggett, Valerie

2014-01-01

The need for data-centric scientific tools is growing; domains like biology, chemistry, and physics are increasingly adopting computational approaches. As a result, scientists must now deal with the challenges of big data. To address these challenges, we built a visual analytics platform named DIVE: Data Intensive Visualization Engine. DIVE is a data-agnostic, ontologically-expressive software framework capable of streaming large datasets at interactive speeds. Here we present the technical details of the DIVE platform, multiple usage examples, and a case study from the Dynameomics molecular dynamics project. We specifically highlight our novel contributions to structured data model manipulation and high-throughput streaming of large, structured datasets. PMID:24808197

48 CFR 212.7003 - Technical data and computer software.

Code of Federal Regulations, 2011 CFR

2011-10-01

... computer software. 212.7003 Section 212.7003 Federal Acquisition Regulations System DEFENSE ACQUISITION... data and computer software. For purposes of establishing delivery requirements and license rights for technical data under 227.7102 and for computer software under 227.7202, there shall be a rebuttable...

48 CFR 212.7003 - Technical data and computer software.

Code of Federal Regulations, 2013 CFR

2013-10-01

... computer software. 212.7003 Section 212.7003 Federal Acquisition Regulations System DEFENSE ACQUISITION... data and computer software. For purposes of establishing delivery requirements and license rights for technical data under 227.7102 and for computer software under 227.7202, there shall be a rebuttable...

48 CFR 212.7003 - Technical data and computer software.

Code of Federal Regulations, 2012 CFR

2012-10-01

... computer software. 212.7003 Section 212.7003 Federal Acquisition Regulations System DEFENSE ACQUISITION... data and computer software. For purposes of establishing delivery requirements and license rights for technical data under 227.7102 and for computer software under 227.7202, there shall be a rebuttable...

48 CFR 212.7003 - Technical data and computer software.

Code of Federal Regulations, 2014 CFR

2014-10-01

... computer software. 212.7003 Section 212.7003 Federal Acquisition Regulations System DEFENSE ACQUISITION... data and computer software. For purposes of establishing delivery requirements and license rights for technical data under 227.7102 and for computer software under 227.7202, there shall be a rebuttable...

48 CFR 212.7003 - Technical data and computer software.

Code of Federal Regulations, 2010 CFR

2010-10-01

... computer software. 212.7003 Section 212.7003 Federal Acquisition Regulations System DEFENSE ACQUISITION... data and computer software. For purposes of establishing delivery requirements and license rights for technical data under 227.7102 and for computer software under 227.7202, there shall be a rebuttable...

77 FR 50722 - Software Unit Testing for Digital Computer Software Used in Safety Systems of Nuclear Power Plants

Federal Register 2010, 2011, 2012, 2013, 2014

2012-08-22

... NUCLEAR REGULATORY COMMISSION [NRC-2012-0195] Software Unit Testing for Digital Computer Software...) is issuing for public comment draft regulatory guide (DG), DG-1208, ``Software Unit Testing for Digital Computer Software used in Safety Systems of Nuclear Power Plants.'' The DG-1208 is proposed...

78 FR 47011 - Software Unit Testing for Digital Computer Software Used in Safety Systems of Nuclear Power Plants

Federal Register 2010, 2011, 2012, 2013, 2014

2013-08-02

... NUCLEAR REGULATORY COMMISSION [NRC-2012-0195] Software Unit Testing for Digital Computer Software... revised regulatory guide (RG), revision 1 of RG 1.171, ``Software Unit Testing for Digital Computer Software Used in Safety Systems of Nuclear Power Plants.'' This RG endorses American National Standards...

48 CFR 227.7203-4 - License rights.

Code of Federal Regulations, 2014 CFR

2014-10-01

... Software and Computer Software Documentation 227.7203-4 License rights. (a) Grant of license. The Government obtains rights in computer software or computer software documentation, including a copyright license, under an irrevocable license granted or obtained by the contractor which developed the software...

48 CFR 227.7203-4 - License rights.

Code of Federal Regulations, 2013 CFR

2013-10-01

... Software and Computer Software Documentation 227.7203-4 License rights. (a) Grant of license. The Government obtains rights in computer software or computer software documentation, including a copyright license, under an irrevocable license granted or obtained by the contractor which developed the software...

48 CFR 227.7203-4 - License rights.

Code of Federal Regulations, 2012 CFR

2012-10-01

... Software and Computer Software Documentation 227.7203-4 License rights. (a) Grant of license. The Government obtains rights in computer software or computer software documentation, including a copyright license, under an irrevocable license granted or obtained by the contractor which developed the software...

48 CFR 227.7203-4 - License rights.

Code of Federal Regulations, 2010 CFR

2010-10-01

... Software and Computer Software Documentation 227.7203-4 License rights. (a) Grant of license. The Government obtains rights in computer software or computer software documentation, including a copyright license, under an irrevocable license granted or obtained by the contractor which developed the software...

48 CFR 227.7203-4 - License rights.

Code of Federal Regulations, 2011 CFR

2011-10-01

... Software and Computer Software Documentation 227.7203-4 License rights. (a) Grant of license. The Government obtains rights in computer software or computer software documentation, including a copyright license, under an irrevocable license granted or obtained by the contractor which developed the software...

48 CFR 227.7203-12 - Government right to establish conformity of markings.

Code of Federal Regulations, 2012 CFR

2012-10-01

..., DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7203-12... identified in the clause at 252.227-7014, Rights in Noncommercial Computer Software and Noncommercial Computer Software Documentation. All other markings are nonconforming markings. An authorized marking that...

48 CFR 227.7203-12 - Government right to establish conformity of markings.

Code of Federal Regulations, 2014 CFR

2014-10-01

..., DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7203-12... identified in the clause at 252.227-7014, Rights in Noncommercial Computer Software and Noncommercial Computer Software Documentation. All other markings are nonconforming markings. An authorized marking that...

48 CFR 227.7203-12 - Government right to establish conformity of markings.

Code of Federal Regulations, 2010 CFR

2010-10-01

..., DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7203-12... identified in the clause at 252.227-7014, Rights in Noncommercial Computer Software and Noncommercial Computer Software Documentation. All other markings are nonconforming markings. An authorized marking that...

48 CFR 227.7203-12 - Government right to establish conformity of markings.

Code of Federal Regulations, 2013 CFR

2013-10-01

..., DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7203-12... identified in the clause at 252.227-7014, Rights in Noncommercial Computer Software and Noncommercial Computer Software Documentation. All other markings are nonconforming markings. An authorized marking that...

48 CFR 227.7203-12 - Government right to establish conformity of markings.

Code of Federal Regulations, 2011 CFR

2011-10-01

..., DATA, AND COPYRIGHTS Rights in Computer Software and Computer Software Documentation 227.7203-12... identified in the clause at 252.227-7014, Rights in Noncommercial Computer Software and Noncommercial Computer Software Documentation. All other markings are nonconforming markings. An authorized marking that...

Computational Modeling as a Design Tool in Microelectronics Manufacturing

NASA Technical Reports Server (NTRS)

Meyyappan, Meyya; Arnold, James O. (Technical Monitor)

1997-01-01

Plans to introduce pilot lines or fabs for 300 mm processing are in progress. The IC technology is simultaneously moving towards 0.25/0.18 micron. The convergence of these two trends places unprecedented stringent demands on processes and equipments. More than ever, computational modeling is called upon to play a complementary role in equipment and process design. The pace in hardware/process development needs a matching pace in software development: an aggressive move towards developing "virtual reactors" is desirable and essential to reduce design cycle and costs. This goal has three elements: reactor scale model, feature level model, and database of physical/chemical properties. With these elements coupled, the complete model should function as a design aid in a CAD environment. This talk would aim at the description of various elements. At the reactor level, continuum, DSMC(or particle) and hybrid models will be discussed and compared using examples of plasma and thermal process simulations. In microtopography evolution, approaches such as level set methods compete with conventional geometric models. Regardless of the approach, the reliance on empricism is to be eliminated through coupling to reactor model and computational surface science. This coupling poses challenging issues of orders of magnitude variation in length and time scales. Finally, database development has fallen behind; current situation is rapidly aggravated by the ever newer chemistries emerging to meet process metrics. The virtual reactor would be a useless concept without an accompanying reliable database that consists of: thermal reaction pathways and rate constants, electron-molecule cross sections, thermochemical properties, transport properties, and finally, surface data on the interaction of radicals, atoms and ions with various surfaces. Large scale computational chemistry efforts are critical as experiments alone cannot meet database needs due to the difficulties associated with such controlled experiments and costs.

Exploring the Process of Adult Computer Software Training Using Andragogy, Situated Cognition, and a Minimalist Approach

ERIC Educational Resources Information Center

Hurt, Andrew C.

2007-01-01

With technology advances, computer software becomes increasingly difficult to learn. Adults often rely on software training to keep abreast of these changes. Instructor-led software training is frequently used to teach adults new software skills; however there is limited research regarding the best practices in adult computer software training.…

OrChem - An open source chemistry search engine for Oracle(R).

PubMed

Rijnbeek, Mark; Steinbeck, Christoph

2009-10-22

Registration, indexing and searching of chemical structures in relational databases is one of the core areas of cheminformatics. However, little detail has been published on the inner workings of search engines and their development has been mostly closed-source. We decided to develop an open source chemistry extension for Oracle, the de facto database platform in the commercial world. Here we present OrChem, an extension for the Oracle 11G database that adds registration and indexing of chemical structures to support fast substructure and similarity searching. The cheminformatics functionality is provided by the Chemistry Development Kit. OrChem provides similarity searching with response times in the order of seconds for databases with millions of compounds, depending on a given similarity cut-off. For substructure searching, it can make use of multiple processor cores on today's powerful database servers to provide fast response times in equally large data sets. OrChem is free software and can be redistributed and/or modified under the terms of the GNU Lesser General Public License as published by the Free Software Foundation. All software is available via http://orchem.sourceforge.net.

Real-time PCR (qPCR) primer design using free online software.

PubMed

Thornton, Brenda; Basu, Chhandak

2011-01-01

Real-time PCR (quantitative PCR or qPCR) has become the preferred method for validating results obtained from assays which measure gene expression profiles. The process uses reverse transcription polymerase chain reaction (RT-PCR), coupled with fluorescent chemistry, to measure variations in transcriptome levels between samples. The four most commonly used fluorescent chemistries are SYBR® Green dyes and TaqMan®, Molecular Beacon or Scorpion probes. SYBR® Green is very simple to use and cost efficient. As SYBR® Green dye binds to any double-stranded DNA product, its success depends greatly on proper primer design. Many types of online primer design software are available, which can be used free of charge to design desirable SYBR® Green-based qPCR primers. This laboratory exercise is intended for those who have a fundamental background in PCR. It addresses the basic fluorescent chemistries of real-time PCR, the basic rules and pitfalls of primer design, and provides a step-by-step protocol for designing SYBR® Green-based primers with free, online software. Copyright © 2010 Wiley Periodicals, Inc.

48 CFR 252.227-7032 - Rights in technical data and computer software (foreign).

Code of Federal Regulations, 2013 CFR

2013-10-01

... and computer software (foreign). 252.227-7032 Section 252.227-7032 Federal Acquisition Regulations... computer software (foreign). As prescribed in 227.7103-17, use the following clause: Rights in Technical Data and Computer Software (Foreign) (JUN 1975) The United States Government may duplicate, use, and...

48 CFR 252.227-7032 - Rights in technical data and computer software (foreign).

Code of Federal Regulations, 2014 CFR

2014-10-01

... and computer software (foreign). 252.227-7032 Section 252.227-7032 Federal Acquisition Regulations... computer software (foreign). As prescribed in 227.7103-17, use the following clause: Rights in Technical Data and Computer Software (Foreign) (JUN 1975) The United States Government may duplicate, use, and...

75 FR 6185 - Information Collection Requirement; Defense Federal Acquisition Regulation Supplement; Rights in...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-02-08

...; Defense Federal Acquisition Regulation Supplement; Rights in Technical Data and Computer Software (OMB... 227.72, Rights in Computer Software and Computer Software Documentation, and related provisions and... rights in technical data and computer software. DoD needs this information to implement 10 U.S.C. 2320...

14 CFR 415.123 - Computing systems and software.

Code of Federal Regulations, 2013 CFR

2013-01-01

... 14 Aeronautics and Space 4 2013-01-01 2013-01-01 false Computing systems and software. 415.123... Launch Vehicle From a Non-Federal Launch Site § 415.123 Computing systems and software. (a) An applicant's safety review document must describe all computing systems and software that perform a safety...

14 CFR 415.123 - Computing systems and software.

Code of Federal Regulations, 2014 CFR

2014-01-01

... 14 Aeronautics and Space 4 2014-01-01 2014-01-01 false Computing systems and software. 415.123... Launch Vehicle From a Non-Federal Launch Site § 415.123 Computing systems and software. (a) An applicant's safety review document must describe all computing systems and software that perform a safety...

48 CFR 252.227-7032 - Rights in technical data and computer software (foreign).

Code of Federal Regulations, 2011 CFR

2011-10-01

... and computer software (foreign). 252.227-7032 Section 252.227-7032 Federal Acquisition Regulations... computer software (foreign). As prescribed in 227.7103-17, use the following clause: Rights in Technical Data and Computer Software (Foreign) (JUN 1975) The United States Government may duplicate, use, and...

48 CFR 252.227-7032 - Rights in technical data and computer software (foreign).

Code of Federal Regulations, 2012 CFR

2012-10-01

... and computer software (foreign). 252.227-7032 Section 252.227-7032 Federal Acquisition Regulations... computer software (foreign). As prescribed in 227.7103-17, use the following clause: Rights in Technical Data and Computer Software (Foreign) (JUN 1975) The United States Government may duplicate, use, and...

48 CFR 252.227-7032 - Rights in technical data and computer software (foreign).

Code of Federal Regulations, 2010 CFR

2010-10-01

... and computer software (foreign). 252.227-7032 Section 252.227-7032 Federal Acquisition Regulations... computer software (foreign). As prescribed in 227.7103-17, use the following clause: Rights in Technical Data and Computer Software (Foreign) (JUN 1975) The United States Government may duplicate, use, and...

78 FR 30898 - Information Collection Requirement; Defense Federal Acquisition Regulation Supplement; Rights in...

Federal Register 2010, 2011, 2012, 2013, 2014

2013-05-23

... Data and Computer Software AGENCY: Defense Acquisition Regulations System; Department of Defense (DoD... in Technical Data, and Subpart 227.72, Rights in Computer Software and Computer Software... are associated with rights in technical data and computer software. DoD needs this information to...

14 CFR 415.123 - Computing systems and software.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 14 Aeronautics and Space 4 2010-01-01 2010-01-01 false Computing systems and software. 415.123... Launch Vehicle From a Non-Federal Launch Site § 415.123 Computing systems and software. (a) An applicant's safety review document must describe all computing systems and software that perform a safety...

14 CFR 415.123 - Computing systems and software.

Code of Federal Regulations, 2012 CFR

2012-01-01

... 14 Aeronautics and Space 4 2012-01-01 2012-01-01 false Computing systems and software. 415.123... Launch Vehicle From a Non-Federal Launch Site § 415.123 Computing systems and software. (a) An applicant's safety review document must describe all computing systems and software that perform a safety...

14 CFR 415.123 - Computing systems and software.

Code of Federal Regulations, 2011 CFR

2011-01-01

... 14 Aeronautics and Space 4 2011-01-01 2011-01-01 false Computing systems and software. 415.123... Launch Vehicle From a Non-Federal Launch Site § 415.123 Computing systems and software. (a) An applicant's safety review document must describe all computing systems and software that perform a safety...

37 CFR 201.26 - Recordation of documents pertaining to computer shareware and donation of public domain computer...

Code of Federal Regulations, 2011 CFR

2011-07-01

... pertaining to computer shareware and donation of public domain computer software. 201.26 Section 201.26... public domain computer software. (a) General. This section prescribes the procedures for submission of legal documents pertaining to computer shareware and the deposit of public domain computer software...

37 CFR 201.26 - Recordation of documents pertaining to computer shareware and donation of public domain computer...

Code of Federal Regulations, 2010 CFR

2010-07-01

... pertaining to computer shareware and donation of public domain computer software. 201.26 Section 201.26... public domain computer software. (a) General. This section prescribes the procedures for submission of legal documents pertaining to computer shareware and the deposit of public domain computer software...

37 CFR 201.26 - Recordation of documents pertaining to computer shareware and donation of public domain computer...

Code of Federal Regulations, 2013 CFR

2013-07-01

... pertaining to computer shareware and donation of public domain computer software. 201.26 Section 201.26... public domain computer software. (a) General. This section prescribes the procedures for submission of legal documents pertaining to computer shareware and the deposit of public domain computer software...

37 CFR 201.26 - Recordation of documents pertaining to computer shareware and donation of public domain computer...

Code of Federal Regulations, 2012 CFR

2012-07-01

... pertaining to computer shareware and donation of public domain computer software. 201.26 Section 201.26... public domain computer software. (a) General. This section prescribes the procedures for submission of legal documents pertaining to computer shareware and the deposit of public domain computer software...

The performance of low-cost commercial cloud computing as an alternative in computational chemistry.

PubMed

Thackston, Russell; Fortenberry, Ryan C

2015-05-05

The growth of commercial cloud computing (CCC) as a viable means of computational infrastructure is largely unexplored for the purposes of quantum chemistry. In this work, the PSI4 suite of computational chemistry programs is installed on five different types of Amazon World Services CCC platforms. The performance for a set of electronically excited state single-point energies is compared between these CCC platforms and typical, "in-house" physical machines. Further considerations are made for the number of cores or virtual CPUs (vCPUs, for the CCC platforms), but no considerations are made for full parallelization of the program (even though parallelization of the BLAS library is implemented), complete high-performance computing cluster utilization, or steal time. Even with this most pessimistic view of the computations, CCC resources are shown to be more cost effective for significant numbers of typical quantum chemistry computations. Large numbers of large computations are still best utilized by more traditional means, but smaller-scale research may be more effectively undertaken through CCC services. © 2015 Wiley Periodicals, Inc.

An Educational Approach to Computationally Modeling Dynamical Systems

ERIC Educational Resources Information Center

Chodroff, Leah; O'Neal, Tim M.; Long, David A.; Hemkin, Sheryl

2009-01-01

Chemists have used computational science methodologies for a number of decades and their utility continues to be unabated. For this reason we developed an advanced lab in computational chemistry in which students gain understanding of general strengths and weaknesses of computation-based chemistry by working through a specific research problem.…

Advancements in Curriculum and Assessment by the Use of IMMEX Technology in the Organic Laboratory

ERIC Educational Resources Information Center

Cox, Charles T., Jr.; Cooper, Melanie M.; Pease, Rebecca; Buchanan, Krystal; Hernandez-Cruz, Laura; Stevens, Ron; Picione, John; Holme, Thomas

2008-01-01

The use of web-based software and course management systems for the delivery of online assessments in the chemistry classroom is becoming more common. IMMEX software, like other web-based software, can be used for delivering assessments and providing feedback, but differs in that it offers additional features designed to give insights and promote…

78 FR 47804 - Verification, Validation, Reviews, and Audits for Digital Computer Software Used in Safety...

Federal Register 2010, 2011, 2012, 2013, 2014

2013-08-06

..., ``Configuration Management Plans for Digital Computer Software used in Safety Systems of Nuclear Power Plants... Digital Computer Software Used in Safety Systems of Nuclear Power Plants AGENCY: Nuclear Regulatory..., Reviews, and Audits for Digital Computer Software Used in Safety Systems of Nuclear Power Plants.'' This...

48 CFR 27.404-2 - Limited rights data and restricted computer software.

Code of Federal Regulations, 2011 CFR

2011-10-01

... restricted computer software. 27.404-2 Section 27.404-2 Federal Acquisition Regulations System FEDERAL... Copyrights 27.404-2 Limited rights data and restricted computer software. (a) General. The basic clause at 52... restricted computer software by withholding the data from the Government and instead delivering form, fit...

48 CFR 252.227-7026 - Deferred delivery of technical data or computer software.

Code of Federal Regulations, 2010 CFR

2010-10-01

... technical data or computer software. 252.227-7026 Section 252.227-7026 Federal Acquisition Regulations... data or computer software. As prescribed at 227.7103-8(a), use the following clause: Deferred Delivery of Technical Data or Computer Software (APR 1988) The Government shall have the right to require, at...

48 CFR 27.404-2 - Limited rights data and restricted computer software.

Code of Federal Regulations, 2014 CFR

2014-10-01

... restricted computer software. 27.404-2 Section 27.404-2 Federal Acquisition Regulations System FEDERAL... Copyrights 27.404-2 Limited rights data and restricted computer software. (a) General. The basic clause at 52... restricted computer software by withholding the data from the Government and instead delivering form, fit...

48 CFR 52.227-15 - Representation of Limited Rights Data and Restricted Computer Software.

Code of Federal Regulations, 2013 CFR

2013-10-01

... Rights Data and Restricted Computer Software. 52.227-15 Section 52.227-15 Federal Acquisition Regulations... Computer Software. As prescribed in 27.409(c), insert the following provision: Representation of Limited Rights Data and Restricted Computer Software (DEC 2007) (a) This solicitation sets forth the Government's...

48 CFR 252.227-7025 - Limitations on the use or disclosure of government-furnished information marked with restrictive...

Code of Federal Regulations, 2011 CFR

2011-10-01

... contracts in which the Government will furnish the Contractor with computer software or computer software... rights” are defined in the clause at 252.227-7014, Rights in Noncommercial Computer Software and Noncommercial Computer Software Documentation. (3) For Small Business Innovation Research program contracts, the...

48 CFR 27.404-2 - Limited rights data and restricted computer software.

Code of Federal Regulations, 2012 CFR

2012-10-01

... restricted computer software. 27.404-2 Section 27.404-2 Federal Acquisition Regulations System FEDERAL... Copyrights 27.404-2 Limited rights data and restricted computer software. (a) General. The basic clause at 52... restricted computer software by withholding the data from the Government and instead delivering form, fit...

48 CFR 52.227-15 - Representation of Limited Rights Data and Restricted Computer Software.

Code of Federal Regulations, 2012 CFR

2012-10-01

... Rights Data and Restricted Computer Software. 52.227-15 Section 52.227-15 Federal Acquisition Regulations... Computer Software. As prescribed in 27.409(c), insert the following provision: Representation of Limited Rights Data and Restricted Computer Software (DEC 2007) (a) This solicitation sets forth the Government's...

48 CFR 252.227-7019 - Validation of asserted restrictions-Computer software.

Code of Federal Regulations, 2010 CFR

2010-10-01

... restrictions-Computer software. 252.227-7019 Section 252.227-7019 Federal Acquisition Regulations System...—Computer software. As prescribed in 227.7104(e)(3) or 227.7203-6(c), use the following clause: Validation of Asserted Restrictions—Computer Software (JUN 1995) (a) Definitions. (1) As used in this clause...

48 CFR 52.227-15 - Representation of Limited Rights Data and Restricted Computer Software.

Code of Federal Regulations, 2014 CFR

2014-10-01

... Rights Data and Restricted Computer Software. 52.227-15 Section 52.227-15 Federal Acquisition Regulations... Computer Software. As prescribed in 27.409(c), insert the following provision: Representation of Limited Rights Data and Restricted Computer Software (DEC 2007) (a) This solicitation sets forth the Government's...

48 CFR 252.227-7019 - Validation of asserted restrictions-Computer software.

Code of Federal Regulations, 2011 CFR

2011-10-01

... restrictions-Computer software. 252.227-7019 Section 252.227-7019 Federal Acquisition Regulations System...—Computer software. As prescribed in 227.7104(e)(3) or 227.7203-6(c), use the following clause: Validation of Asserted Restrictions—Computer Software (SEP 2011) (a) Definitions. (1) As used in this clause...

48 CFR 252.227-7026 - Deferred delivery of technical data or computer software.

Code of Federal Regulations, 2012 CFR

2012-10-01

... technical data or computer software. 252.227-7026 Section 252.227-7026 Federal Acquisition Regulations... data or computer software. As prescribed at 227.7103-8(a), use the following clause: Deferred Delivery of Technical Data or Computer Software (APR 1988) The Government shall have the right to require, at...

48 CFR 252.227-7025 - Limitations on the Use or Disclosure of Government-Furnished Information Marked with Restrictive...

Code of Federal Regulations, 2013 CFR

2013-10-01

... contracts in which the Government will furnish the Contractor with computer software or computer software... rights” are defined in the clause at 252.227-7014, Rights in Noncommercial Computer Software and Noncommercial Computer Software Documentation. (3) For Small Business Innovation Research program contracts, the...

48 CFR 252.227-7019 - Validation of asserted restrictions-Computer software.

Code of Federal Regulations, 2012 CFR

2012-10-01

... restrictions-Computer software. 252.227-7019 Section 252.227-7019 Federal Acquisition Regulations System...—Computer software. As prescribed in 227.7104(e)(3) or 227.7203-6(c), use the following clause: Validation of Asserted Restrictions—Computer Software (SEP 2011) (a) Definitions. (1) As used in this clause...

48 CFR 52.227-15 - Representation of Limited Rights Data and Restricted Computer Software.

Code of Federal Regulations, 2010 CFR

2010-10-01

... Rights Data and Restricted Computer Software. 52.227-15 Section 52.227-15 Federal Acquisition Regulations... Computer Software. As prescribed in 27.409(c), insert the following provision: Representation of Limited Rights Data and Restricted Computer Software (DEC 2007) (a) This solicitation sets forth the Government's...

48 CFR 27.404-2 - Limited rights data and restricted computer software.

Code of Federal Regulations, 2013 CFR

2013-10-01

... restricted computer software. 27.404-2 Section 27.404-2 Federal Acquisition Regulations System FEDERAL... Copyrights 27.404-2 Limited rights data and restricted computer software. (a) General. The basic clause at 52... restricted computer software by withholding the data from the Government and instead delivering form, fit...

48 CFR 52.227-15 - Representation of Limited Rights Data and Restricted Computer Software.

Code of Federal Regulations, 2011 CFR

2011-10-01

... Rights Data and Restricted Computer Software. 52.227-15 Section 52.227-15 Federal Acquisition Regulations... Computer Software. As prescribed in 27.409(c), insert the following provision: Representation of Limited Rights Data and Restricted Computer Software (DEC 2007) (a) This solicitation sets forth the Government's...

48 CFR 252.227-7026 - Deferred delivery of technical data or computer software.

Code of Federal Regulations, 2014 CFR

2014-10-01

... technical data or computer software. 252.227-7026 Section 252.227-7026 Federal Acquisition Regulations... data or computer software. As prescribed at 227.7103-8(a), use the following clause: Deferred Delivery of Technical Data or Computer Software (APR 1988) The Government shall have the right to require, at...

48 CFR 252.227-7025 - Limitations on the use or disclosure of government-furnished information marked with restrictive...

Code of Federal Regulations, 2012 CFR

2012-10-01

... contracts in which the Government will furnish the Contractor with computer software or computer software... rights” are defined in the clause at 252.227-7014, Rights in Noncommercial Computer Software and Noncommercial Computer Software Documentation. (3) For Small Business Innovation Research program contracts, the...

48 CFR 252.227-7019 - Validation of asserted restrictions-Computer software.

Code of Federal Regulations, 2014 CFR

2014-10-01

... restrictions-Computer software. 252.227-7019 Section 252.227-7019 Federal Acquisition Regulations System...—Computer software. As prescribed in 227.7104(e)(3) or 227.7203-6(c), use the following clause: Validation of Asserted Restrictions—Computer Software (SEP 2011) (a) Definitions. (1) As used in this clause...

48 CFR 252.227-7026 - Deferred delivery of technical data or computer software.

Code of Federal Regulations, 2011 CFR

2011-10-01

... technical data or computer software. 252.227-7026 Section 252.227-7026 Federal Acquisition Regulations... data or computer software. As prescribed at 227.7103-8(a), use the following clause: Deferred Delivery of Technical Data or Computer Software (APR 1988) The Government shall have the right to require, at...

48 CFR 252.227-7025 - Limitations on the Use or Disclosure of Government-Furnished Information Marked with Restrictive...

Code of Federal Regulations, 2014 CFR

2014-10-01

... contracts in which the Government will furnish the Contractor with computer software or computer software... rights” are defined in the clause at 252.227-7014, Rights in Noncommercial Computer Software and Noncommercial Computer Software Documentation. (3) For Small Business Innovation Research program contracts, the...

48 CFR 252.227-7019 - Validation of asserted restrictions-Computer software.

Code of Federal Regulations, 2013 CFR

2013-10-01

... restrictions-Computer software. 252.227-7019 Section 252.227-7019 Federal Acquisition Regulations System...—Computer software. As prescribed in 227.7104(e)(3) or 227.7203-6(c), use the following clause: Validation of Asserted Restrictions—Computer Software (SEP 2011) (a) Definitions. (1) As used in this clause...

48 CFR 252.227-7026 - Deferred delivery of technical data or computer software.

Code of Federal Regulations, 2013 CFR

2013-10-01

... technical data or computer software. 252.227-7026 Section 252.227-7026 Federal Acquisition Regulations... data or computer software. As prescribed at 227.7103-8(a), use the following clause: Deferred Delivery of Technical Data or Computer Software (APR 1988) The Government shall have the right to require, at...

48 CFR 27.404-2 - Limited rights data and restricted computer software.

Code of Federal Regulations, 2010 CFR

2010-10-01

... restricted computer software. 27.404-2 Section 27.404-2 Federal Acquisition Regulations System FEDERAL... Copyrights 27.404-2 Limited rights data and restricted computer software. (a) General. The basic clause at 52... restricted computer software by withholding the data from the Government and instead delivering form, fit...

Assessing the Effect of Web-Based Learning Tools on Student Understanding of Stoichiometry Using Knowledge Space Theory

ERIC Educational Resources Information Center

Arasasingham, Ramesh D.; Taagepera, Mare; Potter, Frank; Martorell, Ingrid; Lonjers, Stacy

2005-01-01

Student achievement in web-based learning tools is assessed by using in-class examination, pretests, and posttests. The study reveals that using mastering chemistry web software in large-scale instruction provides an overall benefit to introductory chemistry students.

The Regulation of Medical Computer Software as a “Device” under the Food, Drug, and Cosmetic Act

PubMed Central

Brannigan, Vincent

1986-01-01

Recent developments in computer software have raised the possibility that federal regulators may claim to control medical computer software as a “device” under the Food, Drug and Cosmetic Act. The purpose of this paper is to analyze the FDCA to determine whether computer software is included in the statutory scheme, examine constitutional arguments relating to computer software, and discuss regulatory principles that should be taken into account when deciding appropriate regulation. This paper is limited to computer program output used by humans in deciding appropriate medical therapy for a patient.

Molecular Modeling and Computational Chemistry at Humboldt State University.

ERIC Educational Resources Information Center

Paselk, Richard A.; Zoellner, Robert W.

2002-01-01

Describes a molecular modeling and computational chemistry (MM&CC) facility for undergraduate instruction and research at Humboldt State University. This facility complex allows the introduction of MM&CC throughout the chemistry curriculum with tailored experiments in general, organic, and inorganic courses as well as a new molecular modeling…

Conformational Analysis of Drug Molecules: A Practical Exercise in the Medicinal Chemistry Course

ERIC Educational Resources Information Center

Yuriev, Elizabeth; Chalmers, David; Capuano, Ben

2009-01-01

Medicinal chemistry is a specialized, scientific discipline. Computational chemistry and structure-based drug design constitute important themes in the education of medicinal chemists. This problem-based task is associated with structure-based drug design lectures. It requires students to use computational techniques to investigate conformational…

48 CFR 352.227-14 - Rights in Data-Exceptional Circumstances.

Code of Federal Regulations, 2014 CFR

2014-10-01

....] Computer database or database means a collection of recorded information in a form capable of, and for the... databases or computer software documentation. Computer software documentation means owner's manuals, user's... nature (including computer databases and computer software documentation). This term does not include...

48 CFR 227.7203-5 - Government rights.

Code of Federal Regulations, 2012 CFR

2012-10-01

... Software and Computer Software Documentation 227.7203-5 Government rights. The standard license rights in computer software that a licensor grants to the Government are unlimited rights, government purpose rights, or restricted rights. The standard license in computer software documentation conveys unlimited...

48 CFR 227.7203-5 - Government rights.

Code of Federal Regulations, 2010 CFR

2010-10-01

... Software and Computer Software Documentation 227.7203-5 Government rights. The standard license rights in computer software that a licensor grants to the Government are unlimited rights, government purpose rights, or restricted rights. The standard license in computer software documentation conveys unlimited...

48 CFR 227.7203-5 - Government rights.

Code of Federal Regulations, 2013 CFR

2013-10-01

... Software and Computer Software Documentation 227.7203-5 Government rights. The standard license rights in computer software that a licensor grants to the Government are unlimited rights, government purpose rights, or restricted rights. The standard license in computer software documentation conveys unlimited...

48 CFR 227.7203-5 - Government rights.

Code of Federal Regulations, 2011 CFR

2011-10-01

... Software and Computer Software Documentation 227.7203-5 Government rights. The standard license rights in computer software that a licensor grants to the Government are unlimited rights, government purpose rights, or restricted rights. The standard license in computer software documentation conveys unlimited...

48 CFR 227.7203-5 - Government rights.

Code of Federal Regulations, 2014 CFR

2014-10-01

... Software and Computer Software Documentation 227.7203-5 Government rights. The standard license rights in computer software that a licensor grants to the Government are unlimited rights, government purpose rights, or restricted rights. The standard license in computer software documentation conveys unlimited...

Computer-Aided Construction of Chemical Kinetic Models

DOE Office of Scientific and Technical Information (OSTI.GOV)

Green, William H.

2014-12-31

The combustion chemistry of even simple fuels can be extremely complex, involving hundreds or thousands of kinetically significant species. The most reasonable way to deal with this complexity is to use a computer not only to numerically solve the kinetic model, but also to construct the kinetic model in the first place. Because these large models contain so many numerical parameters (e.g. rate coefficients, thermochemistry) one never has sufficient data to uniquely determine them all experimentally. Instead one must work in “predictive” mode, using theoretical rather than experimental values for many of the numbers in the model, and as appropriatemore » refining the most sensitive numbers through experiments. Predictive chemical kinetics is exactly what is needed for computer-aided design of combustion systems based on proposed alternative fuels, particularly for early assessment of the value and viability of proposed new fuels before those fuels are commercially available. This project was aimed at making accurate predictive chemical kinetics practical; this is a challenging goal which requires a range of science advances. The project spanned a wide range from quantum chemical calculations on individual molecules and elementary-step reactions, through the development of improved rate/thermo calculation procedures, the creation of algorithms and software for constructing and solving kinetic simulations, the invention of methods for model-reduction while maintaining error control, and finally comparisons with experiment. Many of the parameters in the models were derived from quantum chemistry calculations, and the models were compared with experimental data measured in our lab or in collaboration with others.« less

Chemistry by Computer.

ERIC Educational Resources Information Center

Garmon, Linda

1981-01-01

Describes the features of various computer chemistry programs. Utilization of computer graphics, color, digital imaging, and other innovations are discussed in programs including those which aid in the identification of unknowns, predict whether chemical reactions are feasible, and predict the biological activity of xenobiotic compounds. (CS)

WRF-CMAQ Two-way Coupled System with Aerosol Feedback: Software Development and Preliminary Results

EPA Science Inventory

Air quality models such as the EPA Community Multiscale Air Quality (CMAQ) require meteorological data as part of the input to drive the chemistry and transport simulation. The Meteorology-Chemistry Interface Processor (MCIP) is used to convert meteorological data into CMAQ-ready...

New Technology, New Questions: Using an Internet Database in Chemistry.

ERIC Educational Resources Information Center

Hayward, Roger

1996-01-01

Describes chemistry software that is part of a balanced educational program. Provides several applications including graphs of various relationships among the elements. Includes a brief historical treatment of the periodic table and compares the traditional historical approach with perspectives gained by manipulating an electronic database. (DDR)

48 CFR 27.405-3 - Commercial computer software.

Code of Federal Regulations, 2011 CFR

2011-10-01

... software. 27.405-3 Section 27.405-3 Federal Acquisition Regulations System FEDERAL ACQUISITION REGULATION... Commercial computer software. (a) When contracting other than from GSA's Multiple Award Schedule contracts for the acquisition of commercial computer software, no specific contract clause prescribed in this...

48 CFR 27.405-3 - Commercial computer software.

Code of Federal Regulations, 2012 CFR

2012-10-01

... software. 27.405-3 Section 27.405-3 Federal Acquisition Regulations System FEDERAL ACQUISITION REGULATION... Commercial computer software. (a) When contracting other than from GSA's Multiple Award Schedule contracts for the acquisition of commercial computer software, no specific contract clause prescribed in this...

48 CFR 27.405-3 - Commercial computer software.

Code of Federal Regulations, 2014 CFR

2014-10-01

... software. 27.405-3 Section 27.405-3 Federal Acquisition Regulations System FEDERAL ACQUISITION REGULATION... Commercial computer software. (a) When contracting other than from GSA's Multiple Award Schedule contracts for the acquisition of commercial computer software, no specific contract clause prescribed in this...

48 CFR 27.405-3 - Commercial computer software.

Code of Federal Regulations, 2013 CFR

2013-10-01

... software. 27.405-3 Section 27.405-3 Federal Acquisition Regulations System FEDERAL ACQUISITION REGULATION... Commercial computer software. (a) When contracting other than from GSA's Multiple Award Schedule contracts for the acquisition of commercial computer software, no specific contract clause prescribed in this...

48 CFR 27.405-3 - Commercial computer software.

Code of Federal Regulations, 2010 CFR

2010-10-01

... software. 27.405-3 Section 27.405-3 Federal Acquisition Regulations System FEDERAL ACQUISITION REGULATION... Commercial computer software. (a) When contracting other than from GSA's Multiple Award Schedule contracts for the acquisition of commercial computer software, no specific contract clause prescribed in this...

Computer-aided drug discovery research at a global contract research organization

NASA Astrophysics Data System (ADS)

Kitchen, Douglas B.

2017-03-01

Computer-aided drug discovery started at Albany Molecular Research, Inc in 1997. Over nearly 20 years the role of cheminformatics and computational chemistry has grown throughout the pharmaceutical industry and at AMRI. This paper will describe the infrastructure and roles of CADD throughout drug discovery and some of the lessons learned regarding the success of several methods. Various contributions provided by computational chemistry and cheminformatics in chemical library design, hit triage, hit-to-lead and lead optimization are discussed. Some frequently used computational chemistry techniques are described. The ways in which they may contribute to discovery projects are presented based on a few examples from recent publications.

Computer-aided drug discovery research at a global contract research organization.

PubMed

Kitchen, Douglas B

2017-03-01

Computer-aided drug discovery started at Albany Molecular Research, Inc in 1997. Over nearly 20 years the role of cheminformatics and computational chemistry has grown throughout the pharmaceutical industry and at AMRI. This paper will describe the infrastructure and roles of CADD throughout drug discovery and some of the lessons learned regarding the success of several methods. Various contributions provided by computational chemistry and cheminformatics in chemical library design, hit triage, hit-to-lead and lead optimization are discussed. Some frequently used computational chemistry techniques are described. The ways in which they may contribute to discovery projects are presented based on a few examples from recent publications.

The Cambridge Structural Database

PubMed Central

Groom, Colin R.; Bruno, Ian J.; Lightfoot, Matthew P.; Ward, Suzanna C.

2016-01-01

The Cambridge Structural Database (CSD) contains a complete record of all published organic and metal–organic small-molecule crystal structures. The database has been in operation for over 50 years and continues to be the primary means of sharing structural chemistry data and knowledge across disciplines. As well as structures that are made public to support scientific articles, it includes many structures published directly as CSD Communications. All structures are processed both computationally and by expert structural chemistry editors prior to entering the database. A key component of this processing is the reliable association of the chemical identity of the structure studied with the experimental data. This important step helps ensure that data is widely discoverable and readily reusable. Content is further enriched through selective inclusion of additional experimental data. Entries are available to anyone through free CSD community web services. Linking services developed and maintained by the CCDC, combined with the use of standard identifiers, facilitate discovery from other resources. Data can also be accessed through CCDC and third party software applications and through an application programming interface. PMID:27048719

The Cambridge Structural Database.

PubMed

Groom, Colin R; Bruno, Ian J; Lightfoot, Matthew P; Ward, Suzanna C

2016-04-01

The Cambridge Structural Database (CSD) contains a complete record of all published organic and metal-organic small-molecule crystal structures. The database has been in operation for over 50 years and continues to be the primary means of sharing structural chemistry data and knowledge across disciplines. As well as structures that are made public to support scientific articles, it includes many structures published directly as CSD Communications. All structures are processed both computationally and by expert structural chemistry editors prior to entering the database. A key component of this processing is the reliable association of the chemical identity of the structure studied with the experimental data. This important step helps ensure that data is widely discoverable and readily reusable. Content is further enriched through selective inclusion of additional experimental data. Entries are available to anyone through free CSD community web services. Linking services developed and maintained by the CCDC, combined with the use of standard identifiers, facilitate discovery from other resources. Data can also be accessed through CCDC and third party software applications and through an application programming interface.

Trends in computer hardware and software.

PubMed

Frankenfeld, F M

1993-04-01

Previously identified and current trends in the development of computer systems and in the use of computers for health care applications are reviewed. Trends identified in a 1982 article were increasing miniaturization and archival ability, increasing software costs, increasing software independence, user empowerment through new software technologies, shorter computer-system life cycles, and more rapid development and support of pharmaceutical services. Most of these trends continue today. Current trends in hardware and software include the increasing use of reduced instruction-set computing, migration to the UNIX operating system, the development of large software libraries, microprocessor-based smart terminals that allow remote validation of data, speech synthesis and recognition, application generators, fourth-generation languages, computer-aided software engineering, object-oriented technologies, and artificial intelligence. Current trends specific to pharmacy and hospitals are the withdrawal of vendors of hospital information systems from the pharmacy market, improved linkage of information systems within hospitals, and increased regulation by government. The computer industry and its products continue to undergo dynamic change. Software development continues to lag behind hardware, and its high cost is offsetting the savings provided by hardware.

48 CFR 52.227-19 - Commercial Computer Software License.

Code of Federal Regulations, 2014 CFR

2014-10-01

... Software License. 52.227-19 Section 52.227-19 Federal Acquisition Regulations System FEDERAL ACQUISITION... Clauses 52.227-19 Commercial Computer Software License. As prescribed in 27.409(g), insert the following clause: Commercial Computer Software License (DEC 2007) (a) Notwithstanding any contrary provisions...

48 CFR 52.227-19 - Commercial Computer Software License.

Code of Federal Regulations, 2011 CFR

2011-10-01

... Software License. 52.227-19 Section 52.227-19 Federal Acquisition Regulations System FEDERAL ACQUISITION... Clauses 52.227-19 Commercial Computer Software License. As prescribed in 27.409(g), insert the following clause: Commercial Computer Software License (DEC 2007) (a) Notwithstanding any contrary provisions...

48 CFR 52.227-19 - Commercial Computer Software License.

Code of Federal Regulations, 2013 CFR

2013-10-01

... Software License. 52.227-19 Section 52.227-19 Federal Acquisition Regulations System FEDERAL ACQUISITION... Clauses 52.227-19 Commercial Computer Software License. As prescribed in 27.409(g), insert the following clause: Commercial Computer Software License (DEC 2007) (a) Notwithstanding any contrary provisions...

48 CFR 52.227-19 - Commercial Computer Software License.

Code of Federal Regulations, 2012 CFR

2012-10-01

... Software License. 52.227-19 Section 52.227-19 Federal Acquisition Regulations System FEDERAL ACQUISITION... Clauses 52.227-19 Commercial Computer Software License. As prescribed in 27.409(g), insert the following clause: Commercial Computer Software License (DEC 2007) (a) Notwithstanding any contrary provisions...

48 CFR 52.227-19 - Commercial Computer Software License.

Code of Federal Regulations, 2010 CFR

2010-10-01

... Software License. 52.227-19 Section 52.227-19 Federal Acquisition Regulations System FEDERAL ACQUISITION... Clauses 52.227-19 Commercial Computer Software License. As prescribed in 27.409(g), insert the following clause: Commercial Computer Software License (DEC 2007) (a) Notwithstanding any contrary provisions...

Development and assessment of a chemistry-based computer video game as a learning tool

NASA Astrophysics Data System (ADS)

Martinez-Hernandez, Kermin Joel

The chemistry-based computer video game is a multidisciplinary collaboration between chemistry and computer graphics and technology fields developed to explore the use of video games as a possible learning tool. This innovative approach aims to integrate elements of commercial video game and authentic chemistry context environments into a learning experience through gameplay. The project consists of three areas: development, assessment, and implementation. However, the foci of this study were the development and assessment of the computer video game including possible learning outcomes and game design elements. A chemistry-based game using a mixed genre of a single player first-person game embedded with action-adventure and puzzle components was developed to determine if students' level of understanding of chemistry concepts change after gameplay intervention. Three phases have been completed to assess students' understanding of chemistry concepts prior and after gameplay intervention. Two main assessment instruments (pre/post open-ended content survey and individual semi-structured interviews) were used to assess student understanding of concepts. In addition, game design elements were evaluated for future development phases. Preliminary analyses of the interview data suggest that students were able to understand most of the chemistry challenges presented in the game and the game served as a review for previously learned concepts as well as a way to apply such previous knowledge. To guarantee a better understanding of the chemistry concepts, additions such as debriefing and feedback about the content presented in the game seem to be needed. The use of visuals in the game to represent chemical processes, game genre, and game idea appear to be the game design elements that students like the most about the current computer video game.

From transistor to trapped-ion computers for quantum chemistry.

PubMed

Yung, M-H; Casanova, J; Mezzacapo, A; McClean, J; Lamata, L; Aspuru-Guzik, A; Solano, E

2014-01-07

Over the last few decades, quantum chemistry has progressed through the development of computational methods based on modern digital computers. However, these methods can hardly fulfill the exponentially-growing resource requirements when applied to large quantum systems. As pointed out by Feynman, this restriction is intrinsic to all computational models based on classical physics. Recently, the rapid advancement of trapped-ion technologies has opened new possibilities for quantum control and quantum simulations. Here, we present an efficient toolkit that exploits both the internal and motional degrees of freedom of trapped ions for solving problems in quantum chemistry, including molecular electronic structure, molecular dynamics, and vibronic coupling. We focus on applications that go beyond the capacity of classical computers, but may be realizable on state-of-the-art trapped-ion systems. These results allow us to envision a new paradigm of quantum chemistry that shifts from the current transistor to a near-future trapped-ion-based technology.

From transistor to trapped-ion computers for quantum chemistry

PubMed Central

Yung, M.-H.; Casanova, J.; Mezzacapo, A.; McClean, J.; Lamata, L.; Aspuru-Guzik, A.; Solano, E.

2014-01-01

Over the last few decades, quantum chemistry has progressed through the development of computational methods based on modern digital computers. However, these methods can hardly fulfill the exponentially-growing resource requirements when applied to large quantum systems. As pointed out by Feynman, this restriction is intrinsic to all computational models based on classical physics. Recently, the rapid advancement of trapped-ion technologies has opened new possibilities for quantum control and quantum simulations. Here, we present an efficient toolkit that exploits both the internal and motional degrees of freedom of trapped ions for solving problems in quantum chemistry, including molecular electronic structure, molecular dynamics, and vibronic coupling. We focus on applications that go beyond the capacity of classical computers, but may be realizable on state-of-the-art trapped-ion systems. These results allow us to envision a new paradigm of quantum chemistry that shifts from the current transistor to a near-future trapped-ion-based technology. PMID:24395054

10 CFR 961.11 - Text of the contract.

Code of Federal Regulations, 2014 CFR

2014-01-01

... program including information on cost projections, project plans and progress reports. 5. (a) Beginning on...-type documents or computer software (including computer programs, computer software data bases, and computer software documentation). Examples of technical data include research and engineering data...

10 CFR 961.11 - Text of the contract.

Code of Federal Regulations, 2013 CFR

2013-01-01

... program including information on cost projections, project plans and progress reports. 5. (a) Beginning on...-type documents or computer software (including computer programs, computer software data bases, and computer software documentation). Examples of technical data include research and engineering data...

The EPA CompTox Chemistry Dashboard - an online resource for environmental chemists (ACS Spring Meeting)

EPA Science Inventory

The U.S. Environmental Protection Agency (EPA) Computational Toxicology Program integrates advances in biology, chemistry, and computer science to help prioritize chemicals for further research based on potential human health risks. This work involves computational and data drive...

The EPA Comptox Chemistry Dashboard: A Web-Based Data Integration Hub for Toxicology Data (SOT)

EPA Science Inventory

The U.S. Environmental Protection Agency (EPA) Computational Toxicology Program integrates advances in biology, chemistry, and computer science to help prioritize chemicals for further research based on potential human health risks. This work involves computational and data drive...

Argonne Leadership Computing Facility 2011 annual report : Shaping future supercomputing.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Papka, M.; Messina, P.; Coffey, R.

The ALCF's Early Science Program aims to prepare key applications for the architecture and scale of Mira and to solidify libraries and infrastructure that will pave the way for other future production applications. Two billion core-hours have been allocated to 16 Early Science projects on Mira. The projects, in addition to promising delivery of exciting new science, are all based on state-of-the-art, petascale, parallel applications. The project teams, in collaboration with ALCF staff and IBM, have undertaken intensive efforts to adapt their software to take advantage of Mira's Blue Gene/Q architecture, which, in a number of ways, is a precursormore » to future high-performance-computing architecture. The Argonne Leadership Computing Facility (ALCF) enables transformative science that solves some of the most difficult challenges in biology, chemistry, energy, climate, materials, physics, and other scientific realms. Users partnering with ALCF staff have reached research milestones previously unattainable, due to the ALCF's world-class supercomputing resources and expertise in computation science. In 2011, the ALCF's commitment to providing outstanding science and leadership-class resources was honored with several prestigious awards. Research on multiscale brain blood flow simulations was named a Gordon Bell Prize finalist. Intrepid, the ALCF's BG/P system, ranked No. 1 on the Graph 500 list for the second consecutive year. The next-generation BG/Q prototype again topped the Green500 list. Skilled experts at the ALCF enable researchers to conduct breakthrough science on the Blue Gene system in key ways. The Catalyst Team matches project PIs with experienced computational scientists to maximize and accelerate research in their specific scientific domains. The Performance Engineering Team facilitates the effective use of applications on the Blue Gene system by assessing and improving the algorithms used by applications and the techniques used to implement those algorithms. The Data Analytics and Visualization Team lends expertise in tools and methods for high-performance, post-processing of large datasets, interactive data exploration, batch visualization, and production visualization. The Operations Team ensures that system hardware and software work reliably and optimally; system tools are matched to the unique system architectures and scale of ALCF resources; the entire system software stack works smoothly together; and I/O performance issues, bug fixes, and requests for system software are addressed. The User Services and Outreach Team offers frontline services and support to existing and potential ALCF users. The team also provides marketing and outreach to users, DOE, and the broader community.« less

Computational Chemistry Using Modern Electronic Structure Methods

ERIC Educational Resources Information Center

Bell, Stephen; Dines, Trevor J.; Chowdhry, Babur Z.; Withnall, Robert

2007-01-01

Various modern electronic structure methods are now days used to teach computational chemistry to undergraduate students. Such quantum calculations can now be easily used even for large size molecules.

Novel 3D/VR interactive environment for MD simulations, visualization and analysis.

PubMed

Doblack, Benjamin N; Allis, Tim; Dávila, Lilian P

2014-12-18

The increasing development of computing (hardware and software) in the last decades has impacted scientific research in many fields including materials science, biology, chemistry and physics among many others. A new computational system for the accurate and fast simulation and 3D/VR visualization of nanostructures is presented here, using the open-source molecular dynamics (MD) computer program LAMMPS. This alternative computational method uses modern graphics processors, NVIDIA CUDA technology and specialized scientific codes to overcome processing speed barriers common to traditional computing methods. In conjunction with a virtual reality system used to model materials, this enhancement allows the addition of accelerated MD simulation capability. The motivation is to provide a novel research environment which simultaneously allows visualization, simulation, modeling and analysis. The research goal is to investigate the structure and properties of inorganic nanostructures (e.g., silica glass nanosprings) under different conditions using this innovative computational system. The work presented outlines a description of the 3D/VR Visualization System and basic components, an overview of important considerations such as the physical environment, details on the setup and use of the novel system, a general procedure for the accelerated MD enhancement, technical information, and relevant remarks. The impact of this work is the creation of a unique computational system combining nanoscale materials simulation, visualization and interactivity in a virtual environment, which is both a research and teaching instrument at UC Merced.

Novel 3D/VR Interactive Environment for MD Simulations, Visualization and Analysis

PubMed Central

Doblack, Benjamin N.; Allis, Tim; Dávila, Lilian P.

2014-01-01

The increasing development of computing (hardware and software) in the last decades has impacted scientific research in many fields including materials science, biology, chemistry and physics among many others. A new computational system for the accurate and fast simulation and 3D/VR visualization of nanostructures is presented here, using the open-source molecular dynamics (MD) computer program LAMMPS. This alternative computational method uses modern graphics processors, NVIDIA CUDA technology and specialized scientific codes to overcome processing speed barriers common to traditional computing methods. In conjunction with a virtual reality system used to model materials, this enhancement allows the addition of accelerated MD simulation capability. The motivation is to provide a novel research environment which simultaneously allows visualization, simulation, modeling and analysis. The research goal is to investigate the structure and properties of inorganic nanostructures (e.g., silica glass nanosprings) under different conditions using this innovative computational system. The work presented outlines a description of the 3D/VR Visualization System and basic components, an overview of important considerations such as the physical environment, details on the setup and use of the novel system, a general procedure for the accelerated MD enhancement, technical information, and relevant remarks. The impact of this work is the creation of a unique computational system combining nanoscale materials simulation, visualization and interactivity in a virtual environment, which is both a research and teaching instrument at UC Merced. PMID:25549300

Microcomputer software development facilities

NASA Technical Reports Server (NTRS)

Gorman, J. S.; Mathiasen, C.

1980-01-01

A more efficient and cost effective method for developing microcomputer software is to utilize a host computer with high-speed peripheral support. Application programs such as cross assemblers, loaders, and simulators are implemented in the host computer for each of the microcomputers for which software development is a requirement. The host computer is configured to operate in a time share mode for multiusers. The remote terminals, printers, and down loading capabilities provided are based on user requirements. With this configuration a user, either local or remote, can use the host computer for microcomputer software development. Once the software is developed (through the code and modular debug stage) it can be downloaded to the development system or emulator in a test area where hardware/software integration functions can proceed. The microcomputer software program sources reside in the host computer and can be edited, assembled, loaded, and then downloaded as required until the software development project has been completed.

Advanced Combustion Numerics and Modeling - FY18 First Quarter Report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Whitesides, R. A.; Killingsworth, N. J.; McNenly, M. J.

This project is focused on early stage research and development of numerical methods and models to improve advanced engine combustion concepts and systems. The current focus is on development of new mathematics and algorithms to reduce the time to solution for advanced combustion engine design using detailed fuel chemistry. The research is prioritized towards the most time-consuming workflow bottlenecks (computer and human) and accuracy gaps that slow ACS program members. Zero-RK, the fast and accurate chemical kinetics solver software developed in this project, is central to the research efforts and continues to be developed to address the current and emergingmore » needs of the engine designers, engine modelers and fuel mechanism developers.« less

Isothermal Titration Calorimetry Can Provide Critical Thinking Opportunities

ERIC Educational Resources Information Center

Moore, Dale E.; Goode, David R.; Seney, Caryn S.; Boatwright, Jennifer M.

2016-01-01

College chemistry faculties might not have considered including isothermal titration calorimetry (ITC) in their majors' curriculum because experimental data from this instrumental method are often analyzed via automation (software). However, the software-based data analysis can be replaced with a spreadsheet-based analysis that is readily…

Laboratory Connections: Review of Two Commercial Interfacing Packages.

ERIC Educational Resources Information Center

Powers, Michael H.

1989-01-01

Evaluates two Apple II interfacing packages designed to measure pH: (1) "Experiments in Chemistry" by HRM Software and (2) "Voltage Plotter III" by Vernier Software. Provides characteristics and screen dumps of each package. Reports both systems are suitable for high school or beginning college laboratories. (MVL)

Software For Computing Reliability Of Other Software

NASA Technical Reports Server (NTRS)

Nikora, Allen; Antczak, Thomas M.; Lyu, Michael

1995-01-01

Computer Aided Software Reliability Estimation (CASRE) computer program developed for use in measuring reliability of other software. Easier for non-specialists in reliability to use than many other currently available programs developed for same purpose. CASRE incorporates mathematical modeling capabilities of public-domain Statistical Modeling and Estimation of Reliability Functions for Software (SMERFS) computer program and runs in Windows software environment. Provides menu-driven command interface; enabling and disabling of menu options guides user through (1) selection of set of failure data, (2) execution of mathematical model, and (3) analysis of results from model. Written in C language.

Computer-based, Jeopardy™-like game in general chemistry for engineering majors

NASA Astrophysics Data System (ADS)

Ling, S. S.; Saffre, F.; Kadadha, M.; Gater, D. L.; Isakovic, A. F.

2013-03-01

We report on the design of Jeopardy™-like computer game for enhancement of learning of general chemistry for engineering majors. While we examine several parameters of student achievement and attitude, our primary concern is addressing the motivation of students, which tends to be low in a traditionally run chemistry lectures. The effect of the game-playing is tested by comparing paper-based game quiz, which constitutes a control group, and computer-based game quiz, constituting a treatment group. Computer-based game quizzes are Java™-based applications that students run once a week in the second part of the last lecture of the week. Overall effectiveness of the semester-long program is measured through pretest-postest conceptual testing of general chemistry. The objective of this research is to determine to what extent this ``gamification'' of the course delivery and course evaluation processes may be beneficial to the undergraduates' learning of science in general, and chemistry in particular. We present data addressing gender-specific difference in performance, as well as background (pre-college) level of general science and chemistry preparation. We outline the plan how to extend such approach to general physics courses and to modern science driven electives, and we offer live, in-lectures examples of our computer gaming experience. We acknowledge support from Khalifa University, Abu Dhabi

48 CFR 239.101 - Policy.

Code of Federal Regulations, 2011 CFR

2011-10-01

.... See Subpart 208.74 when acquiring commercial software or software maintenance. See 227.7202 for policy on the acquisition of commercial computer software and commercial computer software documentation...

48 CFR 239.101 - Policy.

Code of Federal Regulations, 2010 CFR

2010-10-01

.... See Subpart 208.74 when acquiring commercial software or software maintenance. See 227.7202 for policy on the acquisition of commercial computer software and commercial computer software documentation...

48 CFR 239.101 - Policy.

Code of Federal Regulations, 2012 CFR

2012-10-01

.... See Subpart 208.74 when acquiring commercial software or software maintenance. See 227.7202 for policy on the acquisition of commercial computer software and commercial computer software documentation...

48 CFR 239.101 - Policy.

Code of Federal Regulations, 2014 CFR

2014-10-01

.... See Subpart 208.74 when acquiring commercial software or software maintenance. See 227.7202 for policy on the acquisition of commercial computer software and commercial computer software documentation...

48 CFR 239.101 - Policy.

Code of Federal Regulations, 2013 CFR

2013-10-01

.... See Subpart 208.74 when acquiring commercial software or software maintenance. See 227.7202 for policy on the acquisition of commercial computer software and commercial computer software documentation...

37 CFR 201.26 - Recordation of documents pertaining to computer shareware and donation of public domain computer...

Code of Federal Regulations, 2014 CFR

2014-07-01

... pertaining to computer shareware and donation of public domain computer software. 201.26 Section 201.26... of public domain computer software. (a) General. This section prescribes the procedures for... software under section 805 of Public Law 101-650, 104 Stat. 5089 (1990). Documents recorded in the...

Ambarish Nag | NREL

Science.gov Websites

|Mathematical biology Education Ph.D., Computational Chemistry, University of Chicago M.S., Chemistry , University of Chicago M.S., (2-Year) Chemistry, Indian Institute of Technology, Kanpur, India B.S., Chemistry

77 FR 50723 - Verification, Validation, Reviews, and Audits for Digital Computer Software Used in Safety...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-08-22

... Digital Computer Software Used in Safety Systems of Nuclear Power Plants AGENCY: Nuclear Regulatory..., ``Verification, Validation, Reviews, and Audits for Digital Computer Software used in Safety Systems of Nuclear... NRC regulations promoting the development of, and compliance with, software verification and...

48 CFR 970.5227-1 - Rights in data-facilities.

Code of Federal Regulations, 2010 CFR

2010-10-01

... software. (2) Computer software, as used in this clause, means (i) computer programs which are data... software. The term “data” does not include data incidental to the administration of this contract, such as... this clause, means data, other than computer software, developed at private expense that embody trade...

The journey from forensic to predictive materials science using density functional theory

DOE PAGES

Schultz, Peter A.

2017-09-12

Approximate methods for electronic structure, implemented in sophisticated computer codes and married to ever-more powerful computing platforms, have become invaluable in chemistry and materials science. The maturing and consolidation of quantum chemistry codes since the 1980s, based upon explicitly correlated electronic wave functions, has made them a staple of modern molecular chemistry. Here, the impact of first principles electronic structure in physics and materials science had lagged owing to the extra formal and computational demands of bulk calculations.

The journey from forensic to predictive materials science using density functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schultz, Peter A.

Approximate methods for electronic structure, implemented in sophisticated computer codes and married to ever-more powerful computing platforms, have become invaluable in chemistry and materials science. The maturing and consolidation of quantum chemistry codes since the 1980s, based upon explicitly correlated electronic wave functions, has made them a staple of modern molecular chemistry. Here, the impact of first principles electronic structure in physics and materials science had lagged owing to the extra formal and computational demands of bulk calculations.

Introduction of Digital Computer Technology Into the Undergraduate Chemistry Laboratory. Final Technical Report.

ERIC Educational Resources Information Center

Perone, Sam P.

The objective of this project has been the development of a successful approach for the incorporation of on-line computer technology into the undergraduate chemistry laboratory. This approach assumes no prior programing, electronics or instrumental analysis experience on the part of the student; it does not displace the chemistry content with…

Computational Chemistry in the Undergraduate Laboratory: A Mechanistic Study of the Wittig Reaction

ERIC Educational Resources Information Center

Albrecht, Birgit

2014-01-01

The Wittig reaction is one of the most useful reactions in organic chemistry. Despite its prominence early in the organic chemistry curriculum, the exact mechanism of this reaction is still under debate, and this controversy is often neglected in the classroom. Introducing a simple computational study of the Wittig reaction illustrates the…

Quantum chemistry simulation on quantum computers: theories and experiments.

PubMed

Lu, Dawei; Xu, Boruo; Xu, Nanyang; Li, Zhaokai; Chen, Hongwei; Peng, Xinhua; Xu, Ruixue; Du, Jiangfeng

2012-07-14

It has been claimed that quantum computers can mimic quantum systems efficiently in the polynomial scale. Traditionally, those simulations are carried out numerically on classical computers, which are inevitably confronted with the exponential growth of required resources, with the increasing size of quantum systems. Quantum computers avoid this problem, and thus provide a possible solution for large quantum systems. In this paper, we first discuss the ideas of quantum simulation, the background of quantum simulators, their categories, and the development in both theories and experiments. We then present a brief introduction to quantum chemistry evaluated via classical computers followed by typical procedures of quantum simulation towards quantum chemistry. Reviewed are not only theoretical proposals but also proof-of-principle experimental implementations, via a small quantum computer, which include the evaluation of the static molecular eigenenergy and the simulation of chemical reaction dynamics. Although the experimental development is still behind the theory, we give prospects and suggestions for future experiments. We anticipate that in the near future quantum simulation will become a powerful tool for quantum chemistry over classical computations.

Computational chemistry at Janssen

NASA Astrophysics Data System (ADS)

van Vlijmen, Herman; Desjarlais, Renee L.; Mirzadegan, Tara

2017-03-01

Computer-aided drug discovery activities at Janssen are carried out by scientists in the Computational Chemistry group of the Discovery Sciences organization. This perspective gives an overview of the organizational and operational structure, the science, internal and external collaborations, and the impact of the group on Drug Discovery at Janssen.

OrChem - An open source chemistry search engine for Oracle®

PubMed Central

2009-01-01

Background Registration, indexing and searching of chemical structures in relational databases is one of the core areas of cheminformatics. However, little detail has been published on the inner workings of search engines and their development has been mostly closed-source. We decided to develop an open source chemistry extension for Oracle, the de facto database platform in the commercial world. Results Here we present OrChem, an extension for the Oracle 11G database that adds registration and indexing of chemical structures to support fast substructure and similarity searching. The cheminformatics functionality is provided by the Chemistry Development Kit. OrChem provides similarity searching with response times in the order of seconds for databases with millions of compounds, depending on a given similarity cut-off. For substructure searching, it can make use of multiple processor cores on today's powerful database servers to provide fast response times in equally large data sets. Availability OrChem is free software and can be redistributed and/or modified under the terms of the GNU Lesser General Public License as published by the Free Software Foundation. All software is available via http://orchem.sourceforge.net. PMID:20298521

Using Presentation Software to Flip an Undergraduate Analytical Chemistry Course

ERIC Educational Resources Information Center

Fitzgerald, Neil; Li, Luisa

2015-01-01

An undergraduate analytical chemistry course has been adapted to a flipped course format. Course content was provided by video clips, text, graphics, audio, and simple animations organized as concept maps using the cloud-based presentation platform, Prezi. The advantages of using Prezi to present course content in a flipped course format are…

Looking beyond Lewis Structures: A General Chemistry Molecular Modeling Experiment Focusing on Physical Properties and Geometry

ERIC Educational Resources Information Center

Linenberger, Kimberly J.; Cole, Renee S.; Sarkar, Somnath

2011-01-01

We present a guided-inquiry experiment using Spartan Student Version, ready to be adapted and implemented into a general chemistry laboratory course. The experiment provides students an experience with Spartan Molecular Modeling software while discovering the relationships between the structure and properties of molecules. Topics discussed within…

The Structure of the Library Market for Scientific Journals: The Case of Chemistry.

ERIC Educational Resources Information Center

Bensman, Stephen J.

1996-01-01

An analysis of price and scientific value of chemistry journals concluded that scientific value does not play a role in the pricing of scientific journals and that consequently little relationship exists between scientific value and the prices charged libraries for journals. Describes a software package, Serials Evaluator, being developed at…

Systematic Changes in the Undergraduate Chemistry Curriculum Progam Award and Course and Curriculum Development Program Awards

NASA Astrophysics Data System (ADS)

1996-06-01

Eight awards in chemistry curriculum development for FY1996 have been announced. One award, to a consortium centered at the University of California-Los Angeles, represents the fifth award in the Systemic Changes in the Undergraduate Chemistry Curriculum program. Although no proposals will be accepted in this program for either planning or full grants for FY1997, it is anticipated that proposals will be accepted in June of 1997 for projects that would adapt and adopt materials developed by the five funded consortia: Molecular Science centered at the University of California-Los Angeles; ChemLinks centered at Beloit College; MolecularChem Consortium centered at the University of California-Berkeley; Workshop Chemistry centered at CUNY City College; and New Traditions centered at the University of Wisconsin-Madison. Seven awards have been made in the Course and Curriculum Development program. This ongoing program continues to accept proposals in chemistry as usual. Systemic Changes in the Undergraduate Chemistry Curriculum Program Award. Molecular Science. Orville L. Chapman University of California-Los Angeles DUE 9555605 FY96 725,000 FY97 575,000, FY98 575,000 FY99 275,000, FY00 275,000 The UCLA-CSUF-Community College Alliance (24 area community colleges that have worked together for more than 15 years) proposes a sweeping restructuring of the lower division chemistry curriculum and the auxiliary learning and assessment processes. In forming our new curriculum, we reject the positivist approach to science education in favor of a constructivist approach that emphasizes problem solving and exploratory learning. We make this change in order to focus on the developing key skills, traits, and abilities of our students. Our new curriculum, the Molecular Science Curriculum, cuts across departments and disciplines to embrace all activities that involve the study of atoms and molecules. In particular, environmental science, materials science, and molecular life science have important positions in the lower-division chemistry curriculum. The new curriculum reflects accurately current practice in research and the chemical industry where growth is occurring in these new fields. Today information-technology-based learning enables a practical approach to discovery learning, which educational theorists have long favored. Students can learn science by doing science. In particular, we will produce problem-based modular learning units that define the molecular science curriculum; data sets organized for exploratory learning; prepackaged molecular, mathematical, and schematic models illustrating important principles and phenomena; and a client/server system that manages education. Client/server technology enables individualized courses and frees students from rigid time constraints. The learning units will be used immediately by several of the community colleges in technology programs, such as those for science technicians and hazardous materials technicians at Mount San Antonio CC. New assessment vehicles including cumulative electronic portfolios of group and individual work provide new insight into student development and potential. The project also addresses the preparation of primary and secondary science teachers by involving them as active participants in the lower division courses of the molecular science curriculum. At both UCLA and CSUF, these students will gain experience with the modules, associated learning methods, and electronic delivery system. These experiences should result in teachers with a practical perspective on science teaching as well as the ability to utilize current technology to direct learning activities. The electronic delivery system will allow students at UCLA to work with the science education faculty at CSUF to obtain certification. Since 1990 two high schools (Aliso Niguel and Crossroads) have become members of the Alliance. These schools have the facilities to expose students, experienced teachers, and future teachers to both the content and learning methods of the molecular science curriculum. Course and Curriculum Development Program Awards. Studio General Chemistry with Full Merging of the Laboratory and Classroom Experiences. Thomas M. Apple Rensselaer Polytechnic Institute DUE 9555069 114,000 A workshop general chemistry class is being developed that includes experimental work during every meeting. Lab work is merged with classroom discussion. Students working in groups are challenged to link their macroscopic observations to chemical principles. The merger of thirty-minute, concept-based discovery labs with discussion and lateral development material provides a unique perspective of chemistry. In modernizing the general chemistry curriculum, fewer topics are treated and the more esoteric aspects of physical chemistry that are inappropriate for freshmen are eliminated. More time is allocated to materials chemistry, organic and biological chemistry, and environmental science. The course material is organized into modules or case-studies that contain material that is developed with the specific aim of showing the relevance of the material to problems to which the students already have been exposed. Societal relevance is built into every module of the syllabus by incorporating laboratories, discussion and "lateral development" problems for each topic. Dynamic Visualization in Chemistry. James P. Birk Arizona State University DUE 9555098 175,000 This project will produce real images of chemical and physical changes occurring at the microscopic and atomic levels. These images, from different instruments (optical, electron, and scanning probe microscopes), will be captured electronically (video tapes and CD ROMs) and used in conjunction with molecular modeling as instructional aids in introductory chemistry courses. The objective is to introduce students to the relationships between macroscopic changes in materials and the corresponding changes in the arrangements of their atoms and molecules. The graphic images will be combined with interactive benchtop demonstrations and computer animations to produce dynamic visual instructional components (dynamic visualization modules, DVMs) for introductory chemistry courses. The existing instrumentation and modeling facilities required for the project are currently in place. Once developed the DVMs will be tested with approximately 4000 general chemistry students at Arizona State University and the Maricopa Community College system. There is a goal of national dissemination by a commercial publisher once the DVMs have been tested in the local environment. An Introductory Course in Modeling Dynamic Chemical and Ecological Systems. Joseph E. Earley Georgetown University DUE 9554932 99,996 An introductory course in modeling of dynamic systems, with special emphasis on chemical and ecological problems, will be developed. The target student population will be first- and second-year social science and humanities students, but upper division students and interested science majors will not be excluded. Rather than placing emphasis on mathematical methods and techniques used in modeling, attention will be centered on salient aspects of complex-system behavior as illustrated by models constructed using the commercially available software-package STELLA II. Relatively straightforward models dealing with chemical reactions will be used to introduce fundamental features of complex-system dynamics. Problems of ecological and demographic interest, at moderate level of difficulty, will then be covered. The origin and behavior of "deterministic chaos" will be treated using examples from both chemistry and ecology. In the last third of the course, students will work in small groups (or individually) developing their own models, each related to a specific problem of current interest, preferably in fields of the students' major academic interest. Opportunity will be provided for some outstanding students to use less "user-friendly" software such as ODEPACK to deal with models involving "stiff" differential equations. The last exercise of the course will be a poster session, at which individuals and groups will present their project models to other members of the class and to guests. The main aims of the course will be to facilitate development of the students' insight with respect to types of functioning to be expected of complex networks of relationships, and therefore in important natural systems, and also to engender an appreciation of the power and limitations of modeling techniques. VizChem-Visualizing Chemistry. Leonard W. Fine Columbia University DUE 9555122 209,000 Multimedia computer modules suitable for undergraduate chemistry lecture and laboratory courses are being designed. The modules are both content and skills oriented, interdisciplinary and multidimensional, and take full advantage of the benefits of simulation, computation, and visualization. They are being designed and created as tools for the teacher and for the student and are primarily directed at general chemistry, organic chemistry, physical chemistry, inorganic chemistry, and materials science. Module topics will include the next version of IR Tutor and applicable and important spectroscopies and diagnostic devices such as electronic absorption (UV-vis) and electronic emission (fluorescence and phosphorescence); proton and carbon-13 nuclear magnetic resonance; atomic absorption; thermal analysis; topics in polymer chemistry and materials science; and PCR technology. Secondary objectives of the project include: a broadening of the chemistry curriculum beyond traditional disciplinary boundaries, new undergraduate courses, enhanced effectiveness of teaching assistants, an expanded role for postdoctoral students in undergraduate education, and improved performance by classes of students. Connecting Undergraduate/Analytical Courses to Modern Analytical Chemistry. Thomas R. Gilbert Northeastern University DUE 9554906 200,000 Application modules in the form of projects and active learning techniques to provide a strong foundation in the principles of chemical measurement and to pique the interest of both chemistry majors and nonmajors will be developed for use in introductory analytical courses. The modules will address an analytical problem drawn from current research in biological, environmental, or materials science. Students will be responsible for proposing and evaluating analytical protocols to solve the problems: they will conduct workshops and design their own laboratory experiments. A multidisciplinary Advisory Council will guide the PIs in problem selection and module development. A two-week faculty workshop will provide training in the use of these modules. A World Wide Web home page will be used to distribute information about the modules and will allow users to share experiences using them. Modules will ultimately be distributed by a commercial publisher. Process Workshops for General Chemistry. David M. Hanson SUNY at Stony Brook DUE 9555142 150,000 The process skills needed by students will be addressed by developing innovations in both content and methodology to replace recitation sessions associated with large lecture courses by process workshops, specifically for introductory chemistry courses. The novel format involves process skills, student participation, and active learning at the forefront. Students will work in cooperative-learning groups on lessons that involve discovery learning, critical thinking, problem solving, reporting, and assessment. Computer-based technology will be used to provide personalized quizzes, and the workshop lessons will be transported to a computer network, multi-media format. The objectives of this project are to develop teaching strategies that support a successful cooperative-learning environment, develop lessons that enhance the understanding of concepts and promote learning and problem solving through the use of higher order thinking skills, develop lessons incorporating interdisciplinary and real world perspectives, enhance learning with computer-driven technology, develop process skills in key areas, promote positive attitudes toward chemistry and science, help students develop confidence in their ability to learn and perform well, create a supportive social environment that will encourage students to involve themselves seriously and successfully in learning, and promote a culture where the university is a community of learners. The transformation of recitation sessions into workshops introduces the missing element in large lecture courses. The lectures structure information and make it available to the students, and the workshops complement that component by facilitating the construction of understanding, the application of knowledge, and the development of process skills. Such development is extremely significant because introductory chemistry courses involve large numbers of students early in their college careers. Among other things, summer teaching and authoring institutes will be held to excite the interest of others in this approach and to share ideas on the methodology, strategies, and lesson content. Forensic Science: An Interactive Multimedia Laboratory Program to Enhance Introductory Chemistry (Science) Courses. Lawrence J. Kaplan Williams College DUE 9554875 234,539 While major changes have taken place in all areas of the natural sciences, introductory instruction in both the lecture hall and the laboratory has not changed significantly in many years. The PI instituted innovative teaching techniques in an elementary chemistry course called "Chemistry and Crime: From Sherlock Holmes to Modern Forensic Science" for the nonscience major. The techniques used in the laboratory have received national attention and many colleagues have instituted similar innovations. However, many institutions do not have the resources to develop laboratory programs along these lines and, as times have changed, are increasingly concerned with exposing the students to situations now recognized as potentially dangerous. Since the PI has proven that forensics can be used to spark interest in science and since it is given that young people are intrigued by computer graphics, it was decided to use computer-animated simulations to allow extensive, intensive investigation of scientific evidence collected at simulated crime scenes and studied using simulated scientific instruments. These animated modules will enhance not only the laboratory program in the forensic science course but also the programs in introductory science courses for majors. The PI will guide the development of the computer-animated modules, develop the story board and oversee the computer interfacing and the integration of the components into the curriculum. The actual modules will be created by Engineering Animation, Inc. EAI, using their Vislab software, is one of the premier computer animation companies in the world. It is anticipated that implementing this innovative and creative approach, as part of an overall multimedia program including actual laboratory experience, will enhance science education by stimulating interest and engendering enthusiasm instead of promoting the stereotype that science is boring and hard.

Teacher's Guide to SERAPHIM Software II. Chemical Principles.

ERIC Educational Resources Information Center

Bogner, Donna J.

Designed to assist chemistry teachers in selecting appropriate software programs, this publication is the second in a series of six teacher's guides from Project SERAPHIM, a program sponsored by the National Science Foundation. This guide is keyed to the chapters of the text "Chemical Principles." Program suggestions are arranged in the…

Cyclic Voltammetry Simulations with DigiSim Software: An Upper-Level Undergraduate Experiment

ERIC Educational Resources Information Center

Messersmith, Stephania J.

2014-01-01

An upper-division undergraduate chemistry experiment is described which utilizes DigiSim software to simulate cyclic voltammetry (CV). Four mechanisms were studied: a reversible electron transfer with no subsequent or proceeding chemical reactions, a reversible electron transfer followed by a reversible chemical reaction, a reversible chemical…

Using Games To Teach Chemistry: An Annotated Bibliography

NASA Astrophysics Data System (ADS)

Russell, Jeanne V.

1999-04-01

A list of published or marketed games based on a chemistry motif is presented. Each game is listed according to its level, subject matter, and title. A bibliographic notation and a short description are given for each game. For Introductory/High School/General Chemistry, 45 games are listed under the subjects General Knowledge; Elements & Atomic Structure (not Symbols); Nomenclature, Formulas, & Equation Writing; Chemical Reactions: Solutions & Solubilities; and Other Subjects. Seventeen games are listed under Organic Chemistry and 4 games under Other Chemistry Games. Computer games designed for outdated computers (PDP-11, TRS-80, and Apple II) are not included.

1989-90 Statewide Computer Survey Report.

ERIC Educational Resources Information Center

South Carolina State Dept. of Education, Columbia. Office of Instructional Technology.

This report presents the findings from South Carolina's seventh statewide computer survey. The survey solicited information on computer equipment and software, and dealt with such issues as the instructional and administrative uses of computers and the availability and use of Software Evaluation Exchange Dissemination (SEED) software reviews and a…

Non-developmental item computer systems and the malicious software threat

NASA Technical Reports Server (NTRS)

Bown, Rodney L.

1991-01-01

The following subject areas are covered: a DOD development system - the Army Secure Operating System; non-development commercial computer systems; security, integrity, and assurance of service (SI and A); post delivery SI and A and malicious software; computer system unique attributes; positive feedback to commercial computer systems vendors; and NDI (Non-Development Item) computers and software safety.

Computers in Science: Thinking Outside the Discipline.

ERIC Educational Resources Information Center

Hamilton, Todd M.

2003-01-01

Describes the Computers in Science course which integrates computer-related techniques into the science disciplines of chemistry, physics, biology, and Earth science. Uses a team teaching approach and teaches students how to solve chemistry problems with spreadsheets, identify minerals with X-rays, and chemical and force analysis. (Contains 14…

Computer-Based Molecular Modelling: Finnish School Teachers' Experiences and Views

ERIC Educational Resources Information Center

Aksela, Maija; Lundell, Jan

2008-01-01

Modern computer-based molecular modelling opens up new possibilities for chemistry teaching at different levels. This article presents a case study seeking insight into Finnish school teachers' use of computer-based molecular modelling in teaching chemistry, into the different working and teaching methods used, and their opinions about necessary…

48 CFR 252.227-7028 - Technical data or computer software previously delivered to the government.

Code of Federal Regulations, 2010 CFR

2010-10-01

... software previously delivered to the government. 252.227-7028 Section 252.227-7028 Federal Acquisition... computer software previously delivered to the government. As prescribed in 227.7103-6(d), 227.7104(f)(2), or 227.7203-6(e), use the following provision: Technical Data or Computer Software Previously...

48 CFR 252.227-7028 - Technical data or computer software previously delivered to the government.

Code of Federal Regulations, 2012 CFR

2012-10-01

... software previously delivered to the government. 252.227-7028 Section 252.227-7028 Federal Acquisition... computer software previously delivered to the government. As prescribed in 227.7103-6(d), 227.7104(f)(2), or 227.7203-6(e), use the following provision: Technical Data or Computer Software Previously...

48 CFR 252.227-7028 - Technical data or computer software previously delivered to the government.

Code of Federal Regulations, 2014 CFR

2014-10-01

... software previously delivered to the government. 252.227-7028 Section 252.227-7028 Federal Acquisition... computer software previously delivered to the government. As prescribed in 227.7103-6(d), 227.7104(f)(2), or 227.7203-6(e), use the following provision: Technical Data or Computer Software Previously...

48 CFR 252.227-7028 - Technical data or computer software previously delivered to the government.

Code of Federal Regulations, 2013 CFR

2013-10-01

... software previously delivered to the government. 252.227-7028 Section 252.227-7028 Federal Acquisition... computer software previously delivered to the government. As prescribed in 227.7103-6(d), 227.7104(f)(2), or 227.7203-6(e), use the following provision: Technical Data or Computer Software Previously...

48 CFR 252.227-7028 - Technical data or computer software previously delivered to the government.

Code of Federal Regulations, 2011 CFR

2011-10-01

... software previously delivered to the government. 252.227-7028 Section 252.227-7028 Federal Acquisition... computer software previously delivered to the government. As prescribed in 227.7103-6(d), 227.7104(f)(2), or 227.7203-6(e), use the following provision: Technical Data or Computer Software Previously...

Computer Software: Copyright and Licensing Considerations for Schools and Libraries. ERIC Digest.

ERIC Educational Resources Information Center

Reed, Mary Hutchings

This digest notes that the terms and conditions of computer software package license agreements control the use of software in schools and libraries, and examines the implications of computer software license agreements for classroom use and for library lending policies. Guidelines are provided for interpreting the Copyright Act, and insuring the…

Graphical Interface for the Study of Gas-Phase Reaction Kinetics: Cyclopentene Vapor Pyrolysis

NASA Astrophysics Data System (ADS)

Marcotte, Ronald E.; Wilson, Lenore D.

2001-06-01

The undergraduate laboratory experiment on the pyrolysis of gaseous cyclopentene has been modernized to improve safety, speed, and precision and to better reflect the current practice of physical chemistry. It now utilizes virtual instrument techniques to create a graphical computer interface for the collection and display of experimental data. An electronic pressure gauge has replaced the mercury manometer formerly needed in proximity to the 500 °C pyrolysis oven. Students have much better real-time information available to them and no longer require multiple lab periods to get rate constants and acceptable Arrhenius parameters. The time saved on manual data collection is used to give the students a tour of the computer interfacing hardware and software and a hands-on introduction to gas-phase reagent preparation using a research-grade high-vacuum system. This includes loading the sample, degassing it by the freeze-pump-thaw technique, handling liquid nitrogen and working through the logic necessary for each reconfiguration of the diffusion pump section and the submanifolds.

RF Models for Plasma-Surface Interactions in VSim

NASA Astrophysics Data System (ADS)

Jenkins, Thomas G.; Smithe, D. N.; Pankin, A. Y.; Roark, C. M.; Zhou, C. D.; Stoltz, P. H.; Kruger, S. E.

2014-10-01

An overview of ongoing enhancements to the Plasma Discharge (PD) module of Tech-X's VSim software tool is presented. A sub-grid kinetic sheath model, developed for the accurate computation of sheath potentials near metal and dielectric-coated walls, enables the physical effects of DC and RF sheath physics to be included in macroscopic-scale plasma simulations that need not explicitly resolve sheath scale lengths. Sheath potential evolution, together with particle behavior near the sheath, can thus be simulated in complex geometries. Generalizations of the model to include sputtering, secondary electron emission, and effects from multiple ion species and background magnetic fields are summarized; related numerical results are also presented. In addition, improved tools for plasma chemistry and IEDF/EEDF visualization and modeling are discussed, as well as our initial efforts toward the development of hybrid fluid/kinetic transition capabilities within VSim. Ultimately, we aim to establish VSimPD as a robust, efficient computational tool for modeling industrial plasma processes. Supported by US DoE SBIR-I/II Award DE-SC0009501.

Tools for Administration of a UNIX-Based Network

NASA Technical Reports Server (NTRS)

LeClaire, Stephen; Farrar, Edward

2004-01-01

Several computer programs have been developed to enable efficient administration of a large, heterogeneous, UNIX-based computing and communication network that includes a variety of computers connected to a variety of subnetworks. One program provides secure software tools for administrators to create, modify, lock, and delete accounts of specific users. This program also provides tools for users to change their UNIX passwords and log-in shells. These tools check for errors. Another program comprises a client and a server component that, together, provide a secure mechanism to create, modify, and query quota levels on a network file system (NFS) mounted by use of the VERITAS File SystemJ software. The client software resides on an internal secure computer with a secure Web interface; one can gain access to the client software from any authorized computer capable of running web-browser software. The server software resides on a UNIX computer configured with the VERITAS software system. Directories where VERITAS quotas are applied are NFS-mounted. Another program is a Web-based, client/server Internet Protocol (IP) address tool that facilitates maintenance lookup of information about IP addresses for a network of computers.

77 FR 50724 - Developing Software Life Cycle Processes for Digital Computer Software Used in Safety Systems of...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-08-22

... NUCLEAR REGULATORY COMMISSION [NRC-2012-0195] Developing Software Life Cycle Processes for Digital... Software Life Cycle Processes for Digital Computer Software used in Safety Systems of Nuclear Power Plants... clarifications, the enhanced consensus practices for developing software life-cycle processes for digital...

Integrative Biological Chemistry Program Includes The Use Of Informatics Tools, GIS And SAS Software Applications

PubMed Central

D’Souza, Malcolm J.; Kashmar, Richard J.; Hurst, Kent; Fiedler, Frank; Gross, Catherine E.; Deol, Jasbir K.; Wilson, Alora

2015-01-01

Wesley College is a private, primarily undergraduate minority-serving institution located in the historic district of Dover, Delaware (DE). The College recently revised its baccalaureate biological chemistry program requirements to include a one-semester Physical Chemistry for the Life Sciences course and project-based experiential learning courses using instrumentation, data-collection, data-storage, statistical-modeling analysis, visualization, and computational techniques. In this revised curriculum, students begin with a traditional set of biology, chemistry, physics, and mathematics major core-requirements, a geographic information systems (GIS) course, a choice of an instrumental analysis course or a statistical analysis systems (SAS) programming course, and then, students can add major-electives that further add depth and value to their future post-graduate specialty areas. Open-sourced georeferenced census, health and health disparity data were coupled with GIS and SAS tools, in a public health surveillance system project, based on US county zip-codes, to develop use-cases for chronic adult obesity where income, poverty status, health insurance coverage, education, and age were categorical variables. Across the 48 contiguous states, obesity rates are found to be directly proportional to high poverty and inversely proportional to median income and educational achievement. For the State of Delaware, age and educational attainment were found to be limiting obesity risk-factors in its adult population. Furthermore, the 2004–2010 obesity trends showed that for two of the less densely populated Delaware counties; Sussex and Kent, the rates of adult obesity were found to be progressing at much higher proportions when compared to the national average. PMID:26191337

Integrative Biological Chemistry Program Includes The Use Of Informatics Tools, GIS And SAS Software Applications.

PubMed

D'Souza, Malcolm J; Kashmar, Richard J; Hurst, Kent; Fiedler, Frank; Gross, Catherine E; Deol, Jasbir K; Wilson, Alora

Wesley College is a private, primarily undergraduate minority-serving institution located in the historic district of Dover, Delaware (DE). The College recently revised its baccalaureate biological chemistry program requirements to include a one-semester Physical Chemistry for the Life Sciences course and project-based experiential learning courses using instrumentation, data-collection, data-storage, statistical-modeling analysis, visualization, and computational techniques. In this revised curriculum, students begin with a traditional set of biology, chemistry, physics, and mathematics major core-requirements, a geographic information systems (GIS) course, a choice of an instrumental analysis course or a statistical analysis systems (SAS) programming course, and then, students can add major-electives that further add depth and value to their future post-graduate specialty areas. Open-sourced georeferenced census, health and health disparity data were coupled with GIS and SAS tools, in a public health surveillance system project, based on US county zip-codes, to develop use-cases for chronic adult obesity where income, poverty status, health insurance coverage, education, and age were categorical variables. Across the 48 contiguous states, obesity rates are found to be directly proportional to high poverty and inversely proportional to median income and educational achievement. For the State of Delaware, age and educational attainment were found to be limiting obesity risk-factors in its adult population. Furthermore, the 2004-2010 obesity trends showed that for two of the less densely populated Delaware counties; Sussex and Kent, the rates of adult obesity were found to be progressing at much higher proportions when compared to the national average.

Whole earth modeling: developing and disseminating scientific software for computational geophysics.

NASA Astrophysics Data System (ADS)

Kellogg, L. H.

2016-12-01

Historically, a great deal of specialized scientific software for modeling and data analysis has been developed by individual researchers or small groups of scientists working on their own specific research problems. As the magnitude of available data and computer power has increased, so has the complexity of scientific problems addressed by computational methods, creating both a need to sustain existing scientific software, and expand its development to take advantage of new algorithms, new software approaches, and new computational hardware. To that end, communities like the Computational Infrastructure for Geodynamics (CIG) have been established to support the use of best practices in scientific computing for solid earth geophysics research and teaching. Working as a scientific community enables computational geophysicists to take advantage of technological developments, improve the accuracy and performance of software, build on prior software development, and collaborate more readily. The CIG community, and others, have adopted an open-source development model, in which code is developed and disseminated by the community in an open fashion, using version control and software repositories like Git. One emerging issue is how to adequately identify and credit the intellectual contributions involved in creating open source scientific software. The traditional method of disseminating scientific ideas, peer reviewed publication, was not designed for review or crediting scientific software, although emerging publication strategies such software journals are attempting to address the need. We are piloting an integrated approach in which authors are identified and credited as scientific software is developed and run. Successful software citation requires integration with the scholarly publication and indexing mechanisms as well, to assign credit, ensure discoverability, and provide provenance for software.

48 CFR 252.204-7014 - Limitations on the Use or Disclosure of Information by Litigation Support Contractors.

Code of Federal Regulations, 2014 CFR

2014-10-01

.... Computer software does not include computer data bases or computer software documentation. Litigation... includes technical data and computer software, but does not include information that is lawfully, publicly available without restriction. Technical data means recorded information, regardless of the form or method...

Analysis of Software Systems for Specialized Computers,

DTIC Science & Technology

computer) with given computer hardware and software . The object of study is the software system of a computer, designed for solving a fixed complex of...purpose of the analysis is to find parameters that characterize the system and its elements during operation, i.e., when servicing the given requirement flow. (Author)

PyChimera: use UCSF Chimera modules in any Python 2.7 project.

PubMed

Rodríguez-Guerra Pedregal, Jaime; Maréchal, Jean-Didier

2018-05-15

UCSF Chimera is a powerful visualization tool remarkably present in the computational chemistry and structural biology communities. Built on a C++ core wrapped under a Python 2.7 environment, one could expect to easily import UCSF Chimera's arsenal of resources in custom scripts or software projects. Nonetheless, this is not readily possible if the script is not executed within UCSF Chimera due to the isolation of the platform. UCSF ChimeraX, successor to the original Chimera, partially solves the problem but yet major upgrades need to be undergone so that this updated version can offer all UCSF Chimera features. PyChimera has been developed to overcome these limitations and provide access to the UCSF Chimera codebase from any Python 2.7 interpreter, including interactive programming with tools like IPython and Jupyter Notebooks, making it easier to use with additional third-party software. PyChimera is LGPL-licensed and available at https://github.com/insilichem/pychimera. jaime.rodriguezguerra@uab.cat or jeandidier.marechal@uab.cat. Supplementary data are available at Bioinformatics online.

Case Studies in Systems Chemistry. Final Report. [Includes Complete Case Study, Carboxylic Acid Equilibria

ERIC Educational Resources Information Center

Fleck, George

This publication was produced as a teaching tool for college chemistry. The book is a text for a computer-based unit on the chemistry of acid-base titrations, and is designed for use with FORTRAN or BASIC computer systems, and with a programmable electronic calculator, in a variety of educational settings. The text attempts to present computer…

Introduction to Computational Chemistry: Teaching Hu¨ckel Molecular Orbital Theory Using an Excel Workbook for Matrix Diagonalization

ERIC Educational Resources Information Center

Litofsky, Joshua; Viswanathan, Rama

2015-01-01

Matrix diagonalization, the key technique at the heart of modern computational chemistry for the numerical solution of the Schrödinger equation, can be easily introduced in the physical chemistry curriculum in a pedagogical context using simple Hückel molecular orbital theory for p bonding in molecules. We present details and results of…

Effects of Computer Based Learning on Students' Attitudes and Achievements towards Analytical Chemistry

ERIC Educational Resources Information Center

Akcay, Hüsamettin; Durmaz, Asli; Tüysüz, Cengiz; Feyzioglu, Burak

2006-01-01

The aim of this study was to compare the effects of computer-based learning and traditional method on students' attitudes and achievement towards analytical chemistry. Students from Chemistry Education Department at Dokuz Eylul University (D.E.U) were selected randomly and divided into three groups; two experimental (Eg-1 and Eg-2) and a control…

Reaction of formaldehyde at the ortho- and para-positions of phenol: exploration of mechanisms using computational chemistry.

Treesearch

Anthony H. Conner; Melissa S. Reeves

2001-01-01

Computational chemistry methods can be used to explore the theoretical chemistry behind reactive systems, to compare the relative chemical reactivity of different systems, and, by extension, to predict the reactivity of new systems. Ongoing research has focused on the reactivity of a wide variety of phenolic compounds with formaldehyde using semi-empirical and ab...

Workshop report on large-scale matrix diagonalization methods in chemistry theory institute

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bischof, C.H.; Shepard, R.L.; Huss-Lederman, S.

The Large-Scale Matrix Diagonalization Methods in Chemistry theory institute brought together 41 computational chemists and numerical analysts. The goal was to understand the needs of the computational chemistry community in problems that utilize matrix diagonalization techniques. This was accomplished by reviewing the current state of the art and looking toward future directions in matrix diagonalization techniques. This institute occurred about 20 years after a related meeting of similar size. During those 20 years the Davidson method continued to dominate the problem of finding a few extremal eigenvalues for many computational chemistry problems. Work on non-diagonally dominant and non-Hermitian problems asmore » well as parallel computing has also brought new methods to bear. The changes and similarities in problems and methods over the past two decades offered an interesting viewpoint for the success in this area. One important area covered by the talks was overviews of the source and nature of the chemistry problems. The numerical analysts were uniformly grateful for the efforts to convey a better understanding of the problems and issues faced in computational chemistry. An important outcome was an understanding of the wide range of eigenproblems encountered in computational chemistry. The workshop covered problems involving self- consistent-field (SCF), configuration interaction (CI), intramolecular vibrational relaxation (IVR), and scattering problems. In atomic structure calculations using the Hartree-Fock method (SCF), the symmetric matrices can range from order hundreds to thousands. These matrices often include large clusters of eigenvalues which can be as much as 25% of the spectrum. However, if Cl methods are also used, the matrix size can be between 10{sup 4} and 10{sup 9} where only one or a few extremal eigenvalues and eigenvectors are needed. Working with very large matrices has lead to the development of« less

A Home Computer Primer.

ERIC Educational Resources Information Center

Stone, Antonia

1982-01-01

Provides general information on currently available microcomputers, computer programs (software), hardware requirements, software sources, costs, computer games, and programing. Includes a list of popular microcomputers, providing price category, model, list price, software (cassette, tape, disk), monitor specifications, amount of random access…

Study the effect of reservoir spatial heterogeneity on CO2 sequestration under an uncertainty quantification (UQ) software framework

NASA Astrophysics Data System (ADS)

Fang, Y.; Hou, J.; Engel, D.; Lin, G.; Yin, J.; Han, B.; Fang, Z.; Fountoulakis, V.

2011-12-01

In this study, we introduce an uncertainty quantification (UQ) software framework for carbon sequestration, with the focus of studying being the effect of spatial heterogeneity of reservoir properties on CO2 migration. We use a sequential Gaussian method (SGSIM) to generate realizations of permeability fields with various spatial statistical attributes. To deal with the computational difficulties, we integrate the following ideas/approaches: 1) firstly, we use three different sampling approaches (probabilistic collocation, quasi-Monte Carlo, and adaptive sampling approaches) to reduce the required forward calculations while trying to explore the parameter space and quantify the input uncertainty; 2) secondly, we use eSTOMP as the forward modeling simulator. eSTOMP is implemented using the Global Arrays toolkit (GA) that is based on one-sided inter-processor communication and supports a shared memory programming style on distributed memory platforms. It provides highly-scalable performance. It uses a data model to partition most of the large scale data structures into a relatively small number of distinct classes. The lower level simulator infrastructure (e.g. meshing support, associated data structures, and data mapping to processors) is separated from the higher level physics and chemistry algorithmic routines using a grid component interface; and 3) besides the faster model and more efficient algorithms to speed up the forward calculation, we built an adaptive system infrastructure to select the best possible data transfer mechanisms, to optimally allocate system resources to improve performance, and to integrate software packages and data for composing carbon sequestration simulation, computation, analysis, estimation and visualization. We will demonstrate the framework with a given CO2 injection scenario in a heterogeneous sandstone reservoir.

The Use of Computer Software to Teach High Technology Skills to Vocational Students.

ERIC Educational Resources Information Center

Farmer, Edgar I.

A study examined the type of computer software that is best suited to teach high technology skills to vocational students. During the study, 50 manufacturers of computer software and hardware were sent questionnaires designed to gather data concerning their recommendations in regard to: software to teach high technology skills to vocational…