... This study involves: Ab-initio crystal orbitals and polymer orbitals; Ab-initio coupled cluster program; Ab-initio quantum chemical calculations and ...
DTIC Science & Technology
... Title : AB Initio Quantum Chemical Investigations of Solubilities in Supercritical Solutions. Descriptive Note : Conference Paper,. ...
... Title : AB Initio Study of the Electronic Magnetic Circular Dichroism ... functions are determined using as initio quantum chemical techniques including ...
Ab initio quantum chemical techniques have been used to investigate weakly bund complexes of H20 and SO2. An energy gradient program was used to ...
NASA Website
... Accession Number : ADA440631. Title : Ab Initio Quantum Chemical Study of Electron Transfer in Carboranes. Descriptive Note : Journal article. ...
... nightmares for traditional quantum chemical approaches for optimizing structures of such ... an unbiased manner with ab initio forces. ...
... Abstract : Results are presented from ab initio quantum chemical calculations on the ground state potential energy surface for the open shell ...
... We carried out ab-initio quantum chemical calculations on these energetic cyclic ethers and generated the electrostatic molecular potential contour ...
... Ab initio study on atomic structures and physical properties of CdSe quantum nanodots ... Figure 2. Diagram of covered nanodots. ...
... Title : Ab Initio Study on Atomic Structures and Physical Properties of CdSe Quantum Nanodots. Descriptive Note : Final rept. ...
... Rydberg I 'Flu state. Demoulin and Jungen (1974) used an ab initio quantum chemical approach, but only at the SCF level ...
... moment has been cancelled a priori for the electronic transition as a function of R(CC), using ab initio quantum chemical techniques including state ...
... Results of this study substantiate findings from an earlier quantum chemical study using a lower ... for (I) and (II) based on the earlier ab initio study. ...
Metal atom clusters are studied based on the application of ab initio quantum mechanical approaches.
NASA Technical Reports Server (NTRS)
... Abstract : This final technical report summarizes research on application of ab initio quantum chemical techniques to enzyme inhibitors such as ...
... Abstract : This report describes the development and application of ab initio quantum chemical methods that are especially relevant to the study of ...
... Abstract : Ab-initio quantum chemical investigations of the mechanism of cationic polymerization; Development, implementation testing of ...
... Abstract : Contents: Ab-initio quantum chemical investigations of the mechanism of cationic polymerization; Development of theoretical procedures ...
... (U) DEVELOPMENT OF EFFECTIVE QUANTUM CHEMICAL METHOD FOR ... array of semiempirical approaches and ab initio calculations followed ...
the parameters for a polarizable force field from ab initio quantum-chemical calculations, and a rigorous method initio quantum- chemical calculations have become an increasingly impor- tant source of fitting dataParametrizing a polarizable force field from ab ...
E-print Network
In the second phase, a ultrafast semi-empirical ab initio method is ... High level quantum chemical calculations are then performed to further narrow down ...
... Descriptors : *REACTION KINETICS, *QUANTUM CHEMISTRY, * SUPERLATTICES ... PHASE TRANSFORMATIONS, CHEMICAL VAPOR ...
Ab initio studies of the spectroscopic properties of amino acids in the presence of water ...... geometrical, electrostatic, and quantum-chemical. ...
... Molecular Orbital Studies on Nucleoside Antibodies VIII, Ab Initio Calculation of Cubic Force Constants in Formamide Monomer, Formamide Dimer ...
Ab initio quantum chemistry methods are used to study the energetics of interactions of O atoms with
... Concomitantly, we calculated the fundamental interactions of fluorine atoms with silicon using ab initio quantum mechanics, in order to understand ...
... index to significant articles, news items, and ... Author : INSTITUTE OF THEORETICAL PHYSICS AND ASTRONOMY VILNIUS (LITHUANIA). ...
with molecular dynamic simulations in combination with high level correlated ab initio quantum chemical the existing minima in the PES. 2. Ab initio quantum-chemical calculations. The lowest energy minima (within surface analysis by metadynamics. Gibbs energies and ...
A initio quantum chemical methods are seeing increased application in a large variety of real-world problems including biomedical applications ranging from drug design to the understanding of environmental mutagens. The vast majority of these quantum chem...
National Technical Information Service (NTIS)
quantum chemical method rather than an ab initio one. Although the approximate nature of semiempirical results must be stressed, such methods are reliable ...
beyond the practical range of the standard ab-initio methods of quantum chemistry because of the large numbers of electrons involved. If one could ...
In this study we will perform high-level quantum chemical (also called ab initio ) calculations of the rate coefficients for a suite of sulfur reactions and ...
... For example, ab initio quantum chemical calculations when combined with reaction rate theory and kinetics modeling can, in principle, be capable ...
... This is being done by carrying out theoretical high quality three-dimensional ab-initio quantum chemical calculations on the oximes and from these ...
... Abstract : Quantum chemical methods (ab initio, semiempirical, and Hartree-Fock) were used to calculate the energy of several phosphite ...
... predicting known experimental molecular properties as well as properties predicted by other ab initio studies. Quantum chemical calculations are ...
... of ab initio quaru cheiial methtods Lhat are espe,,.ally relevant to the study of high-energy density materials species. Two major quantum chemical ...
... used successfully the strategy for ab-initio MRD-CI ... polymerization; Energetic polymers; Oxetanes; Quantum chemical calculations; Configuration ...
... Energetic polymers, Oxetanes, Quantum Chemical calculations, Configuration ... MRD/CI), Energetic compounds, Ab-initio potential functions, Crystal ...
... We have also calculated further ab-initio atom class-atom class potential functions. Keywords: Quantum chemical electrostatic molecular potential ...
... Abstract : In the research on part I of this project we are carrying out ab-initio quantum chemical calculations and generating electrostatic molecular ...
"An ab initio. Investigation of Possible. Intermediates in the Reaction of the. Hydroxyl ... "A Quantum. Chemical. Investigation of the. 2A 1 Excited ...
on "Quantum Chemical Calculation of the Equilibrium Structures of Small ... based on the application of ab initio quantum mechanical approaches. This ...
based on the application of ab initio quantum mechanical approaches. This ... work will be appearing in the International Journal of Quantum Chemistry. (2) ...
... generally applicable procedure for carrying out ab initio calculations employing ... were also made in describing quantum-chemical results obtained ...
This study involves: Ab-initio crystal orbitals and polymer orbitals; Ab-initio coupled cluster program; Ab-initio quantum chemical calculations and electrostatic molecular potential contour maps for cationic polymerization; Prediction of crystal density;...
An ab initio centroid molecular dynamics (CMD) method is developed by combining the CMD method with the ab initio molecular orbital method. The ab initio CMD method is applied to vibrational dynamics of diatomic molecules, H2 and HF. For the H2 molecule, the temperature ...
NASA Astrophysics Data System (ADS)
The detailed molecular structure of methyl phosphonate, the simplest phosphorus ester, was determined by ab initio quantum-chemical calculations in a variety of basis sets. Computed properties include the optimized structure, dipole moment, number and rel...
Quantum mechanical-based (or ab initio) methods are used to predict the stability properties of materials although their application is limited to relatively simple systems in terms of structures and number of alloy components. However thermodynamics of c...
Formalisms suitable for calculating the rate of electron exchange between transition metal complexes in aqueous solution are reviewed and implemented in conjunction with ab initio quantum chemical calculations which provide crucial off-diagonal Hamiltonia...
Ab initio quantum chemical techniques are used to investigate covalently-bonded and hydrogen-bonded species that may be important intermediates in the reaction of hydroxyl and hydroperoxyl radicals. Stable structures of both types are identified. Basis se...
Ab initio quantum chemical calculations have been aimed at elucidating the biradical intermediates formed during the electrophilic addition of ground and ...
The contribution to the spectral tuning of the main residues in the Rhodopsine protein is being evaluated by employing high level ab initio quantum chemistry tools and the new Reverse Finger Print (RFP) technique.
Ab initio molecular orbital theory has been used to determine the equilibrium geometries, rotational
... The interactions for DTP, DTC and Fe2O3 are evaluated based on a force field derived from fitting to ab initio quantum chemical calculations of ...
respectively, are proposed and examined with ab-initio local density functional method for possible applications as single quantum bits (qubits) in ...
Research progress on an alternative method to ab initio variational and perturbative approaches for the electronic structure of molecules is described. Progress in the report year on the evaluation of (1) molecular properties, (2) energy derivatives with ...
... 31,37,38). A recent theoretical ab initio quantum mechanics study predicts that the cysteinyl-FMN adduct may ... ...
NBII National Biological Information Infrastructure
In the present work we shall discuss recent advances in quantum chemical methodology that have improved the reliability of ab initio electronic structure ...
... substantial impact; these tools are now incorporated in many ab initio codes ... Most commonly used quantum chemical methods possess one or the ...
... and many-body perturbation theory (MBPT) methods for the accurate inclusion of electron correlation in ab initio quantum chemical calculations of ...
Electronic studies were carried out by several quantum-chemical ... second is a self-consistent-field approximation of an ab initio ...
... The interaction-induced dipole moment of the Ar-H2 van der Waals dimer was computed using ab initio quantum chemical methods in order to ...
... profiles and three-dimensional quantitative structure-activity relationship pharmacophores using ab initio quantum chemical and pharmacophore ...
... phosphorus species have not been previously determined and were estimated from the results of ab initio quantum chemical calculations available ...
This report presents ab initio quantum chemical studies of DR for molecular ions that are likely to be important in the atmospheric shock layer. ...
The object of this research is to characterize the energetics, spectroscopic properties, and elementary chemical reactions of molecular ions. The approach used will exploit recent developments in ab initio molecular quantum mechanics. Some of the systems ...
... Detailed analyses, including 6-31G' and MP2/6-31G* ab initio calculations, were performed for ... formed comparative quantum chemical calculations ...
Using a theoretical quantum chemical approach, we .... completion of the ab initio calculation of the Rydberg and valence potential ...
... artifacts. 3 Miyoshi and Sakai concluded from their ab initio CI ... Quantum chemical calculations (DVM-Xt) of the nonmetallic ...
... Abstract : Ab initio quantum chemical simulations were coupled with variational transition state theory in estimating rate constants for the H + C3H3 ...
... known GAMESS suite of computer codes [2]. Accurate ab initio methods pro- ... to the systematic improvement of standard quantum-chemical methods ...
... system organized around a common data structure. ... molecular structures; optimize structures using molecul ... ab initio quantum chemical tech- niques ...
Aug 24, 2011 ... We have performed high-level ab initio calculations of the ground state and ... can be accurately treated by quantum chemical methods. ...
... Stabilities of Low-Coordinated pi-Bonded Phosphorus Systems. An ab initio Quantum Chemical Investigation. p9 and 10. ...
... fuels requires an interdisciplinary approach involving ab initio modeling, synthesis ... value of high speed video and quantum chemical calculations to ...
control of molecular dynamics; grid methods in the solution of time-dependent problems in quantum mechanics; ab initio calculation of potential energy surfaces and vibronic...
Science.gov Websites
... Beta-(1-methyl-2-pyridinium) - alpha-cyano-4-styryldicyanomethanide was optimized using semi-empirical and ab initio quantum chemical methods ...
... 11. TITLE (Include Security Classification) Analytic Methods Using Computer Algebra with Slater-Type Orbitals for Problems in AB Initio Quantum ...
... Title : Analytic Methods Using Computer Algebra with Slater-Type Orbitals for Problems in AB Initio Quantum Chemistry and Molecular Physics. ...
coupling between two QDs. We first parted the Icosahedral QDs by vaccum and calculated the Total Density
... have potential applications in medicinal drug design as hydrophobic pharmacophores [1 ... 7]. Due to their axially direc- ted terminal bonds and rigid ...
... cysteinyl form has been further supported by nuclear magnetic resonance and Raman spectra of the 390 nm intermediate (9,10). The ... ...
... derivatives (first and second) calculated by ab initio quantum chemical techniques (Maple, Dinur, and Hagler 1988; Hagler et al. ...
Mar 1, 2011 ... respectively, are proposed and examined with ab-initio local density functional method for possible applications as single quantum bits ...
Ab-initio quantum chemical investigations of the mechanism of cationic polymerization; Development, implementation testing of theoretical procedures for prediction of crystal structures and densities; Ab-initio quantum chemical MODPOT/VRDDO/MERGE calculat...
Contents: Ab-initio quantum chemical investigations of the mechanism of cationic polymerization; Development of theoretical procedures for prediction of crystal structures and densities; Ab-initio quantum chemical MODPOT/VRDDO/MERGE calculations on nitro-...
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.
Energy Citations Database
This report describes the development and application of ab initio quantum chemical methods that are especially relevant to the study of high-energy density materials species. Two major quantum chemical program systems, MESA and BROOKLYN, have been develo...
Metal atom clusters are studied based on the application of ab initio quantum mechanical approaches. Because these large 'molecular' systems pose special practical computational problems in the application of the quantum mechanical methods, there is a spe...
Group of Young Researchers 'Quantum Chemistry' (Dr. M. Dolg) The group of young researchers 'Quantum Chemistry' works on quantitative ab initio electronic structure calculations for properties of relativity and electron correlation are investigated and interpreted. A major area of research
NMR chemical shifts for an L-alanine molecular crystal are calculated using ab initio plane wave density functional theory. Dynamical effects including anharmonicity may be included by averaging chemical shifts over an ensemble of structural configurations generated using molecular dynamics (MD). The time scales required mean that ab ...
PubMed
Sch�ffel Ab initio Quantum Chemical Calculations with GAMESS-UK and GAUSSIAN90 Program Packages: ~ . , ISSN 0933-789X #12;Ab initio Quantum Chemical Calculations with GAMESS-UK and GAUSSIAN90 Program Packages Berlin 31 w Abstract Two commercial available molecular ...
of the next element, number 21, or scandium, the orbital energies have reversed so that the 3d orbital has of Z, atomic number. In fact this explanation for the configuration of the scandium atom and most other at scandium then if #12;QUANTUM CHEMISTRY 99 TABLE I Table of configurations of first transition series Sc Ti V
. The previous ab initio results on lattices of K atoms for coordination numbers z 8, 4, and 2 are analyzed these DFT results for K into contact with a simple and physically appealing quantum-chemical model proposed conclusions are given at the end of the paper. II. THEORETICAL METHOD We have performed the ab ...
The recent literature on the determination of minimum energy conformations by ab initio quantum mechanical techniques is reviewed. The availability of computer-coded analytical first and second derivatives of the Hartree-Fock energy makes possible calculations that will be of significant assistance in structure determination of ...
PubMed Central
such as H2 (see ref. 11 and references therein), to the best of our knowledge, the only quantum-chemical ab as an Advance Article on the web 16th April 2009 DOI: 10.1039/b822262b By means of non-perturbative ab initio antiaromatic rings with less than one hundred carbon atoms. I. Introduction The full ...
Owing to their small mass, hydrogen atoms exhibit strong quantum behavior even at room temperature. Including these effects in first-principles calculations is challenging because of the huge computational effort required by conventional techniques. Here we present the first ab initio application of a recently developed stochastic ...
This research concerned the development of new ab initio nonempirical quantum-theoretical methods and computational techniques for studying molecular properties related to those of advanced materials. Extensive computations were performed to demonstrate t...
This final technical report summarizes research on application of ab initio quantum chemical techniques to enzyme inhibitors such as acetylcholinesterase. Computational techniques have been developed, tested and applied to (1) chemically related series of...
In the research on part I of this project we are carrying out ab-initio quantum chemical calculations and generating electrostatic molecular potential maps for cationic polymerization: on energetic monomers, on their interaction with catalysts and on the ...
The application of ab initio quantum mechanical approaches in the study of metal atom clusters requires simplifying techniques that do not compromise the reliability of the calculations. Various aspects of the implementation of the effective core potentia...
Our main concern is with the development of a Slater-type orbital (STO) multicenter molecular integral package for use with standard ab initio quantum chemistry codes such as the Columbus code and Alchemy. Significant advances have been made toward this g...
This report results from a contract tasking Institute of Theoretical Physics and Astronomy as follows: The contractor will investigate quantum mechanical design of light-driven, single supermolecular logically-controlled machines and molecular computing d...
In this work, we present a study on water acetonitrile (AN) mixtures by molecular dynamics ab initio and X-ray diffraction techniques. Comparison of the experimental total G(r) functions of the mixtures with the results of molecular dynamics simulation shows an overall good agreement. The properties of hydrogen bonded clusters (water clusters, and water AN ...
The rates of intramolecular proton transfer are calculated on a full-dimensional reactive electronic potential energy surface that incorporates high level ab initio calculations along the reaction path and by using classical Transition State theory, Path-Integral Quantum Transition State Theory, and the Quantum ...
) to applied external force. We first investigate the mechanical response using an ab initio molecular dynamics where the reaction path depends on the strength and nature of the applied force. We first investigate the response of CB under applied forces using steered molecular dynamics8 (SMD) combined with ab ...
isomer. Ab initio calculations also were performed to aid in the spectral assignments for neopentyl, t which were based on extensive quantum-chemical calculations. Since there are approximately 170 stable in C5H11O2, rather than needing to rely on ab initio calculations to make predictions
We present a formulation of ab initio electronic structure calculations in a finite magnetic field, which retains the simplicity and efficiency of techniques widely used in first principles molecular dynamics simulations, based on plane-wave basis sets and Fourier transforms. In addition we discuss results obtained with this method for the energy spectrum ...
DOE Information Bridge
The electron transfer (ET) properties of 10- and 12-vertex carboranes are investigated by the ab initio Hartree-Fock method within the Marcus-Hush (MH) two-state model and the Koopman theorem (KT) approach. The calculated value of the ET coupling matrix e...
of Streptavidin-Biotin Interaction Energy Da W. Zhang, Yun Xiang, and John Z. H. Zhang* Department of Chemistry energies for the streptavidin-biotin binding complex. In this report, the entire streptavidin-biotin report benchmark ab initio computation of interaction energies for streptavidin-biotin binding using
Molecular simulation of the vapour�liquid phase coexistence of neon and argon using ab initio are reported for the vapour�liquid phase coexistence of neon and argon. For neon two dierent quantum chemical interactions. In addition calculations are also reported for neon using a potential that includes three
We present an ab initio quantum theory of the finite-temperature magnetism of iron and nickel. A recently developed technique which combines dynamical mean-field theory with realistic electronic structure methods successfully describes the many-body features of the one electron spectra and the observed magnetic moments below and above ...
The reaction SiH4 + H(-) to SiH5(-) is investigated by employing ab initio quantum chemical techniques. With respect to silane and a hydride ion, a trigonal-bipyramidal form of SiH5(-) is found to be stable by 16.9 kcal/mol and a tetragonal-pyramidal form...
Results are presented from ab initio quantum chemical calculations on the ground state potential energy surface for the open shell doublet reaction: HNO + NO right arrow N2O + OH. (I) This reaction is thought to be Important in the sustained combustion of...
Electronic properties have an important role in the metabolism of benzo(a)pyrene (BP) and the mutagenic action of its metabolites. In this paper, the ground electronic state of BP is characterized by the ab initio molecular fragment floating spherical Gaussian orbital method, and a speculative structural-electronic mechanism is presented for the oxidation ...
The barriers to internal rotation about the N-C bond of formamide and the formanide-H2O complex have been examined by ab initio quantum chemistry methods. Both selfconsistent field and correlated approaches have been utilized to determine the geometries, ...
The electric dipole transition moment has been cancelled a priori for the electronic transition as a function of R(C-C), using ab initio quantum chemical techniques including state averaged, complete active space MCSCF and multireference CI. The transitio...
An ab initio quantum-chemical study has been made of the possible existence in terms of structural and thermodynamic stabilities of the pentacoordinated nitrogen hydrides and fluorides, NF(n)H(5-n) for n=0 to 5. Three structurally stable species have been...
In an attempt to better understand the Ultraviolet absorption and emission spectra of hydroxide ion, we have carried out what we believe are the first ab initio quantum chemical calculations on excited electronic states of this ion. Because these excited ...
Ab Initio electronic structure calculations using analytical energy derivative methods and automated potential energy surface walking techniques have been carried out on the tautomerization reaction path connecting formamide (F) H2N-CHO, through a transit...
We present a theoretical investigation of the electronic structure of an InAs monomolecular plane inserted in bulk GaAs. Our calculations are based on the ab initio self-consistent pseudopotential method. Both electrons and holes are found to be strongly ...
We report full ab initio Hartree-Fock calculation to compute quantum mechanical interaction energies for ?-trypsin/benzamidine binding complex. In this study, the full quantum mechanical ab initio energy calculation for the entire protein complex with 3238 atoms is made ...
Quantum mechanical-based (or ab initio) methods are used to predict the stability properties of materials although their application is limited to relatively simple systems in terms of structures and number of alloy components. However thermodynamics of complex multi-component alloys requires a more versatile approach afforded within ...
The methodology of nonempirical ab initio quantum mechanical calculations is reviewed as applied to the field of mineral surface chemistry and water-rock geochemical kinetics. The ab initio treatment of adsorption deals with the covalent forces between surface atoms and molecules either in ...
An accurate and efficient molecular alignment technique is presented based on first principle electronic structure calculations. This new scheme maximizes quantum similarity matrices in the relative orientation of the molecules and uses Fourier transform techniques for two purposes. First, building up the numerical representation of true ab ...
The structure of atomic clusters is investigated using methods of ab initio quantum chemistry in conjunction with scanning tunneling microscopy (STM). Gold sols are imaged via STM and their sizes characterized. Atomic resolution reveals facets, steps, and...
Ab initio (MP2/6-31G**//MP2/3-21G) calculations yield a value of about 729 kJ/ mole, ... Quantum chemical; Lubricants; Modelling; Semiempirical; Lubrication; ...
State-of-the-art, calibrated ab initio quantum chemical calculations have been performed to obtain accurate structures, energies, and vibrational frequencies of the lowest singlet states of HNS and NSH, which are closed-shell states. Enthalpies of formati...
The reaction of methyl radicals with hydrogen atoms is studied with a combination of ab initio quantum chemistry, variational transition state theory, and classical trajectory simulations. The interaction between the two radicals, including the umbrella m...
The energy difference between silaethylene (H2Si=CH2) and methylsilylene (SiHMe) has been determined with ab initio quantum chemical techniques. Large basis sets and a variety of methods for the inclusion of electron correlation effects have been employed...
Rich reactive resonances are found in a 3D quantum dynamics study of the N + N2 exchange reaction using a recently developed ab initio potential energy surface. This surface is characterized by a feature in the interaction region called Lake Eyring , that...
This research project involves an investigation of the interaction of carbon dioxide (CO2) with selected ionic liquids (ILs). Raman spectroscopy and first principle quantum mechanical calculations were performed on selected IL solvents in contact with CO2...
Under AFOSR support over several years, coupled-cluster (CC) and many-body perturbation theory (MBPT) methods for the accurate inclusion of electron correlation in ab initio quantum chemical calculations of molecules have been definitively established as ...
... Using large scale O(N) real-space-based ab initio calculations, we carried ... and on "designing" new materials with enhanced piezoelectric response. ...
We present a combined experimental and theoretical study on carbon nanodiamonds using Raman and DAC experimentation and ab initio calculations. Our calculations confirm the surface reconstruction to a fullerene-like structure, and indicate compression of ...
... positions signifi- F cantly affects the ab initio quantum chemical calculations or DDF = gk(R) O = (1/ FN,j)Nk(R)J I/d V, the PIXEL ...
The object of this research is to characterize, using ab initio quantum mechanical methods, the stabilizing or destabilizing effects of hydrogen and/or oxygen matrices on proposed high energy density molecular (HEDM) systems. In addition, the unimolecular...
The content of an ab-initio time-dependent theory of quantum molecular dynamics of electrons and atomic nuclei is presented. Employing the time-dependent variational principle and a family of approximate state vectors yields a set of dynamical equations a...
There is no abstract available for this product. If further information is requested, please refer to the bibliographic citation and contact the person listed under Contact field....
EPA Science Inventory
The requirements for very accurate ab initio quantum chemical prediction of dissociation energies are examined using a detailed investigation of the nitrogen molecule. Although agreement with experiment to within 1 kcal/mol is not achieved even with the m...
Ab initio quantum chemical calculations are presented for the energy of dimerization of the borane molecule (2BH3 B2H6). The calculations are superior to previous theoretical treatments both in the level of treatment of electron correlation and in the one...
A modification of the SCF-MO-LCGO method is proposed in the form of a qualitative ab initio method. Naphthalene is treated as a test case; good agreement between calculated and experiemental results is obtained. The capabilities of the method for quantum-chemical calculations are discussed.
Ab-initio quantum chemical computations have been applied to a set of molecular clusters derived from Si5H12 to model defects in crystalline silicon involving boron, carbon, nitrogen, oxygen, and hydrogen. In computations of defect structure, hydrogen ato...
We show a new method for computing relative intensities of infrared spectral lines employing ab initio quantum calculations. It constructs an approximately uniform electric field relying on appropriately placed point charges. Examples are presented using ...
The major advance made in the work supported under this Grant has been the development of what appears to be a very generally applicable procedure for carrying out ab initio calculations employing only the valence orbitals of atoms, molecules and presumab...
We describe large scale ab initio quantum chemical and mixed quantum mechanics/molecular mechanics (QM/MM) methods for studying enzymatic reactions. First, technical aspects of the methodology are reviewed, including the hybrid density functional theory (DFT) methods that are typically employed for the QM aspect of ...
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The transport properties of two ferrocenedithiolate systems with different five-member ring connections have been estimated using the nonequilibrium Green's function formalism of quantum transport and the density functional theory. The results of the calc...
The objective of this work is to use in silico methods such as ab initio quantum and classical force-field methods to explore and develop an understanding for the enantioselective metabolism rates experimentally observed in the triazole fungicide bromuconazole. This directed stud...
The principles that form the basis of all quantum mechanics were first introduced in 1926 by Schroedinger. Since that time these principles have been extended to become the framework of the theory used today. Although the simplicity of the theory cannot b...
