... 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. ...
... 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 ...
... 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. ...
... nightmares for traditional quantum chemical approaches for optimizing structures of such ... an unbiased manner with ab initio forces. ...
... 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 nuclear magnetic resonance chemical shift is one of the most powerful properties available for structure determination at the molecular level. A review of advances made in the ab initio calculation of chemical shielding during the past five years is presented. Specifically, progress in the areas including the ...
NASA Astrophysics Data System (ADS)
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
The chemical structure and bonding of the hypermetallic Al5C and Al5C- species have been studied by photoelectron spectroscopy and ab initio calculations.
Energy Citations Database
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. ...
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 ...
... 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 ...
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...
National Technical Information Service (NTIS)
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...
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...
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;...
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 ...
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 ...
PubMed
quantum chemical method rather than an ab initio one. Although the approximate nature of semiempirical results must be stressed, such methods are reliable ...
... 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 ...
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...
The influence of changes in the contracted Gaussian basis set used for ab initio calculations of nuclear magnetic resonance (NMR) phosphorous chemical shift anisotropy (CSA) tensors was investigated. The isotropic chemical shift and chemical shift anisotr...
Ab initio quantum chemical calculations have been aimed at elucidating the biradical intermediates formed during the electrophilic addition of ground and ...
... artifacts. 3 Miyoshi and Sakai concluded from their ab initio CI ... Quantum chemical calculations (DVM-Xt) of the nonmetallic ...
... It has been found that substituents can alter the strength of carbon-hydrogen and silicon-hydrogen bonds through both pi delocalization and omega ...
... 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 ...
... The interactions for DTP, DTC and Fe2O3 are evaluated based on a force field derived from fitting to ab initio quantum chemical calculations of ...
... This allowed her to gain insight into SiGe alloy superlattice structures, etching of Si by fluorine, the rate limiting chemical vapor deposition process ...
... system organized around a common data structure. ... molecular structures; optimize structures using molecul ... ab initio quantum chemical tech- niques ...
beyond the practical range of the standard ab-initio methods of quantum chemistry because of the large numbers of electrons involved. If one could ...
... For example, ab initio quantum chemical calculations when combined with reaction rate theory and kinetics modeling can, in principle, be capable ...
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. ...
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 ...
on "Quantum Chemical Calculation of the Equilibrium Structures of Small ... based on the application of ab initio quantum mechanical approaches. This ...
... 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 ...
... fuels requires an interdisciplinary approach involving ab initio modeling, synthesis ... value of high speed video and quantum chemical calculations to ...
... 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 ...
... Beta-(1-methyl-2-pyridinium) - alpha-cyano-4-styryldicyanomethanide was optimized using semi-empirical and ab initio quantum chemical methods ...
... Detailed analyses, including 6-31G' and MP2/6-31G* ab initio calculations, were performed for ... formed comparative quantum chemical calculations ...
... generally applicable procedure for carrying out ab initio calculations employing ... were also made in describing quantum-chemical results obtained ...
... 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 ... ...
NBII National Biological Information Infrastructure
... derivatives (first and second) calculated by ab initio quantum chemical techniques (Maple, Dinur, and Hagler 1988; Hagler et al. ...
Using a theoretical quantum chemical approach, we .... completion of the ab initio calculation of the Rydberg and valence potential ...
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-...
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 ...
In this review we present the techniques of ab initio molecular dynamics simulation improved to its current stage where the analysis of existing processes and the prediction of further chemical features and real-world processes are feasible. For this reason we describe the relevant developments in ab ...
Research completed during the period 1 Feb. 1990 - 28 Feb. 1994 is summarized in the following included papers: 'Ab Initio Statistical Mechanics of Structural Phase Transition'; 'Ab Initio Molecular Dynamics: Analytically Continued Energy Functionals and Insights into Iterative Solutions'; 'Ab ...
) 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 ...
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 ...
. 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 ...
. In the present context it is particularly the oxygen environment which acts as such a reservoir, because it can oxygen chemical potential. 2.2 Calculating Gibbs free energies As apparent from eqs. (3) and (5 as the chemical potential of the oxygen environment. Since the RTO-EN-AVT-142 2 - 3 Ab Initio Atomistic
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 ...
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...
... Title : Chalcopyrite Magnetic Semiconductors: An Ab-Initio Study of Their Structural, Electronic and Magnetic Properties. ...
... from federally funded research, testing and training ... for Research Development Test and Evaluation ... COMPENDIUM OF AB INITIO CALCULATIONS ...
... Accession Number : ADA219907. Title : An Ab Initio Study of the Geometry and Rotational Barrier of 4- Phenylimidazole. ...
... from federally funded research, testing and training ... and agencies for Research Development Test and Evaluation ... Title : Ab Initio Calculations of the ...
... Title : Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields. ...
Thermal Decomposition of Methyl Butanoate: Ab Initio Study of a Biodiesel Fuel Surrogate Lam K for thermal energy or converted to other high value energy sources including ethanol, biodiesel, methanol, hydrogen, or methane.1 Biodiesel is a biologically derived diesel fuel substitute created by chemically
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
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
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...
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 ...
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...
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 ...
Contents: Synthetic Aspects of Conjugated Polymers; Studies on Effective Utilization of Less Utilized Components of Palm Oil as Chemical Resources; Conformational Analysis of Organic Molecules by ab Initio Molecular Orbital Calculation; Pervaporation of A...
A simple procedure is described for estimating the effective errors in molecular energies calculated by ab initio methods with respect to use of the latter in studies of chemical reactions. The procedure is illustrated by application to the STO-3G, 3-21G,...
A biased potential molecular dynamics simulation approach, accelerated molecular dynamics (AMD), has been implemented in the framework of ab initio molecular dynamics for the study of chemical reactions. Using two examples, the double proton transfer reaction in formic acid dimer and the hypothetical adiabatic ring opening and ...
Due to recent advances in methods and computers, the accuracy of ab calculations has reached a point
We present a new technique which allows the fully {\\em ab initio} calculationof the chemical potential of a substitutional impurity in a high-temperaturecrystal, including harmonic and anharmonic lattice vibrations. The techniqueuses the combination of thermodynamic integration and reference modelsdeveloped recently for the {\\em ...
Recent progress in the ab-initio molecular dynamics method and the power of parallel computing, allow the detailed study of complex chemical reaction of great industrial relevance. We illustrate this unprecedented capability by investigating the second generation Ziegler-Natta catalytic process. In this inhomogeneous catalyst, a polymerization reaction is ...
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...
May 31, 2011 ... Ab initio (MP2/6-31G**//MP2/3-21G) calculations yield a value of about 729 kJ/ mole, in agreement with the chemical ionization experiments. ...
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...
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...
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...
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 ...
The (MNDO) Modified Neglect of Differential Overlap, method is now established as a practical procedure for studying chemical behavior, giving results comparable with those from good ab initio models while requiring less than one-thousandth as much comput...
... 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 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.
A computational study of 48 nitroaromatic molecules has been carried out with the objective of developing an understanding of how chemical structural features are related to the shock/impact sensitivities of these molecules. An ab initio self-consistent-f...
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...
... has been focused on Monte Carlo simulations of radiation damage in various systems to understand ab initio the mechanisms of physical and chemical events involved in the induction of ... ...
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...
Page 1. Page 2. Page 3. Page 4. Page 5. Page 6. Page 7. Page 8. Page 9. Page 10. Page 11. Page 12. Page 13. Page 14. Page 15. Page 16. Page ...
The 1H NMR chemical shift in deprotonated water dimer H3O2- has been studied by ab initio path integral simulation. The simulation predicts that the isotropic shielding of hydrogen-bonded proton increases as a function of temperature by about 0.003 ppm/K. This change is about an order of magnitude larger than that of the ...
Ab initio molecular electronic structure theory has now progressed to the point where it is capable of making genuine contributions to the understanding of simple chemical reactions. Especially noteworthy examples are the elementary fluorine hydrogen reactions pertinent to the HF chemical laser. The reactions F + ...
The study and prediction of chemical reactivity is one of the most influential contributions of quantum chemistry. A central concept in the theoretical treatment of chemical reactions is the reaction pathway, which can be quite difficult to integrate accurately and efficiently. This talk will outline our developments in the integration of these pathways on ...
Self-assembled functional devices using hybrid inorganic/organic interfaces has been an area of recent interest in interdisciplinary science and engineering research. Chemical and biological systems using bottom-up approach hold promise to continue the scaling of nano devices. Our current research is focused on model studies involving chemical/biological ...
An acceleration mechanism of silane plasma chemical vapor deposition by diborane is proposed on the basis of an ab initio molecular orbital calculation. Hydrogen abstraction from the growing surface by BH2 is calculated to be much more favorable than that by SiH3 from both the kinetic and thermodynamic viewpoint. Thus, the abstraction ...
of the BCB moiety) to applied external force. We first investigate the mechanical response using an ab initio mechanophores 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
Realistic electronic-structure calculations for correlated Mott insulators are notoriously difficult. Here we present an ab initio multiconfiguration scheme that adequately describes strong correlation effects involving Cu 3d and O 2p electrons in layered cuprates. In particular, the O 2p states giving rise to the Zhang-Rice band are explicitly considered. ...
The infrared spectrum of methyl tert-butyl ether (MTBE) in liquid water has been studied using both FTIR absorption and FTIR-ATR spectroscopy in conjunction with ab initio calculations. Compared to the liquid MTBE IR spectrum, the C-O and C-C stretching vibrational frequencies of MTBE in water are found to shift to the red and blue by up to 26 and 9 cm ...
Solid State Nuclear Magnetic Resonance (NMR) is a powerful tool in crystallography when combined with theoretical predictions. So far, empirical calculations of spectra have been employed for an unambiguous identification. However, many complex systems are outside the scope of these methods. Our implementation of ultrasoft and projector augmented wave pseudopotentials within ...
Recent accurate observations [1] of collision-induced absorption (CIA) in the nitrogen and oxygen fundamentals pointed at the existence of the minimum in its integrated intensity temperature variation. This work aims at simulation of the CIA intensity in N2 using quantum chemical complete potential energy and dipole surfaces for N2-N2 system. The absolute magnitude of CIA ...
Ab initio molecular orbital calculations on the structure and stability of the nitrate and sulfate complexes of uranyl (UO{sub 2}{sup 2+}) and plutonyl (PuO{sub 2}{sup 2+}) using effective core potentials are reported. It is found that the binding energy of sulfate is greater than that of nitrate to both uranyl and plutonyl, with a slight preference for ...
The methodology of ab initio molecular dynamics, wherein finite-temperature dynamical trajectories are generated by using forces computed "on the fly" from electronic structure calculations, has had a profound influence in modern theoretical research. Ab initio molecular dynamics allows ...
The methodology of ab initio molecular dynamics, wherein finite-temperature dynamical trajectories are generated by using forces computed �on the fly� from electronic structure calculations, has had a profound influence in modern theoretical research. Ab initio molecular dynamics allows ...
PubMed Central
Starting from the 1980s and onwards, Valence Bond theory has been enjoying renaissance that is characterized by the development of a growing number of ab initio methods, and by many applications to chemical reactivity and to the central paradigms of chemistry. Owing the increase of computational power of modern computers and to ...
... AB-INITIO SIMULATION OF a/2110> ... 4. TITLE AND SUBTITLE AB-INITIO SIMULATION OF a/2110> SCREW DISLOCATIONS γ-TiAl 5c. ...
... ADP012740 TITLE: Ab Initio Study on Spin Polarization of III-V Compound Tips ... Ab initio study on spin polarization of III-V compound tips ...
Ab initio electronic structure methods can supplement CALPHAD in two major ways for subsequent applications to stability in complex alloys. The first one is rather immediate and concerns the direct input of ab initio energetics in CALPHAD databases. The o...
...with this part. The certificate shall be void ab initio for those vehicles causing the...issued, and the certificate may be deemed void ab initio. (C) The manufacturer...with this part. The certificate shall be void ab initio for those vehicles causing...
Code of Federal Regulations, 2010
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 the calculations, ...
... ADP023770. Title : ab-Initio Molecular Dynamics Simulations of Molten Ni-Based Superalloys. Descriptive Note : Conference paper. ...
... Title : Ab-Initio Molecular Dynamics Simulations of Molten Ni-Based Superalloys. Descriptive Note : Conference paper (preprint). ...
... Accession Number : ADA351780. Title : Ab Initio and DFT Potential Energy Surfaces for Cyanuric Chloride Reactions. Descriptive Note : Final rept. ...
... 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. ...
... Accession Number : ADA270577. Title : Ab Initio Potential Energy Surface for the H + OCS Reaction. Descriptive Note : Final rept. ...
... Ab initio direct trajectory simulation on hydrogen atom transfer in 7-azaindole in the electronic excited state with assist of water molecules ...
