Due to recent advances in methods and computers, the accuracy of ab calculations has reached a point

... Ab initio Energies Calculated Using 3 ... of the Transition States (TS ... Descriptors : *TRANSITIONS, *MOLECULES, COMPUTATIONS, COMPARISON ...

Two approaches for directly computing a molecular heat of formation based on sophisticated ab initio

Harding and Goddardl (HGI) computed accurate ab initio potential ... In order to resolve this uncertainty Harding and Goddard ...

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 ...

The temperature-dependent mass diffusion coefficient is computed using transition state theory. Ab initio supercell phonon calculations of the entire system provide the attempt frequency, the activation enthalpy, and the activation entropy as a function o...

Additivity of Cation- Interactions: An ab Initio Computational Study on -Cation- Sandwich Complexes- sandwiches are the sums of the two corresponding TMA- systems. The contribution of electron correlation- sandwiches and to estimate their binding energies. Morokuma decomposition analysis on the binding energy

Ab initio studies of the spectroscopic properties of amino acids in the presence of water ...... geometrical, electrostatic, and quantum-chemical. ...

... Static polarizability and second hyperpolarizability tensors have also been computed for a series of polyenes, polyynes and cumulenes by ab initio ...

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...

General procedures for computing alloy phase equilibria from ab initio electronic structure calculations are reviewed and applied to the Al-Li phase diagram. Free energies were calculated by the cluster variation method (CVM) in the tetrahedron approximat...

... 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. ...

... known GAMESS suite of computer codes [2]. Accurate ab initio methods pro- ... to the systematic improvement of standard quantum-chemical methods ...

Jun 16, 2011 ... The reactivity of a wide variety of phenolic compounds with formaldehyde was investigated using semi-empirical and ab initio computational ...

Results are reported from SDCI and CPF ab initio computations for the ground and low-lying states of

Nov 14, 1986 ... Ab initio molecular orbital theory has been used to compute rotational constants to guide spectroscopic searches both in the laboratory and ...

., Montcourier, P., and Fort, P. (1998). RhoG GTPase controls a pathway that independently activates Rac1 and Cdc

... The interaction-induced dipole moment of the Ar-H2 van der Waals dimer was computed using ab initio quantum chemical methods in order to ...

... are revealing how this transition is initiated ... CHARMM runs in parallel on the Compaq, SGI ... Empirical force field development used ab initio data that ...

An analysis is presented of the results of earlier ab initio computational studies of cyclobutadiene, cyclooctatetraene and 1,4-dihydropyrazine. The first and third of these are normally categorized as antiaromatic. All three molecules are polyenes, even ...

... As an initial step in investigating the possibility that zeolite catalysts might help to circumvent these problems, we have carried out ab initio ...

... Detailed analyses, including 6-31G' and MP2/6-31G* ab initio calculations, were performed for ... formed comparative quantum chemical calculations ...

... including superlattice, nanoparticles, and piezoelectric oxide supported metal. To perform this research, we will use ab-initio density functional ...

... progress is reported in development of ab initio computational methods for the electronic structures of molecules employing atomic spectral-product ...

... progress is reported in development of ab initio computational methods for the electronic structures of molecules employing atomic spectral-product ...

Aug 17, 2010 ... Theoretical cross sections for the pressure broadening by hydrogen of rotational transitions of water are compared to the latest available ...

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

... This study involves: Ab-initio crystal orbitals and polymer orbitals; Ab-initio coupled cluster program; Ab-initio quantum chemical calculations and ...

Ab initio study of the dielectric properties of silicon and gallium arsenide using polarized by computing the dielectric properties of silicon and gallium arsenide. This study is of relevance also. In a previous work,13 we computed LWFs of silicon and gallium arsenide in zero electric field within a self

Polynomial expressions for the elastic tensor coefficients, the bulk, the shear and Young�s moduli, the speed of sound for longitudinal and transverse waves, the equation of state and the x coordinate of the sulfur atom in pyrite are reported based on ab initio calculations in the range of 0-135 GPa. Comparison with published experimental data indicates ...

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...

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 ...

... 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. ...

... Title : AB Initio Quantum Chemical Investigations of Solubilities in Supercritical Solutions. Descriptive Note : Conference Paper,. ...

An approach is developed to enhance sampling for ab initio Monte Carlo and ab initio path integral Monte Carlo calculations of molecular clusters by utilizing an approximate potential as a guide to move in the configuration space more efficiently. The interpolated potential energy obtained by the moving ...

The g-Hartree method is adapted to the direct ab initio calculation of transition energies in atoms. For the elements He(Z=2), Li(Z=3), Be(Z=4), Ne(Z=10), Mg/Z=12) and Ar(Z=18) all ionization energies have been computed and found to agree with available e...

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 ...

The recombination dynamics for the SiH2 +SiH2 = SiH2 reaction are studied by quasiclassical trajectory methods using a global potential-energy surface fitted to the available experimental data and the results of various ab initio calculations. The potenti...

Ab initio molecular orbital theory has been used to examine the kinetics and mechanism for the reaction of chlorine atoms with methyl formate. From the ab initio parameters, the room-temperature rate constant is calculated and found to be in reasonable agreement with the experimental determination. It is found that ...

A careful comparison of some properties of systems of helium atoms in the liquid and solid phases is performed for several ab initio two-body potentials from the literature. Additional contributions from a three-body potential are considered as well. The multiweight diffusion Monte Carlo method is employed to quantitatively compute the ...

Ab initio molecular dynamics is used to compute the thermal conductivity of hydrogen at 80 g cm{sup -3} and temperature up to 800 eV. Pressures and ionic structure are compared with orbital-free calculations. Thermal conductivity is evaluated using the Kubo-Greenwood formula and is compared with models currently used in hydrodynamical ...

Gaussian 76 is a general-purpose computer program for ab initio Hartree-Fock molecular orbital calculations. It can handle basis sets involving s, p and d-type gaussian functions. Certain standard sets (STO-3G, 4-31G, 6-31G*, etc.) are stored internally f...

Both ab initio MO--LCAO--SCF and the electron-gas (or Gordon--Kim) methods have been used to compute the intermolecular potential (Phi) of N/sub 2/ molecules for seven different N/sub 2/--N/sub 2/ orientations. The ab initio calculations were carried out using a (4s3p) contracted Gaussian basis ...

... Title : AB Initio Study of the Electronic Magnetic Circular Dichroism ... functions are determined using as initio quantum chemical techniques including ...

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...

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...

... The optimized geometry of I, C2 H5 -0-ý-N(NO 2 )2 , a precursor to ammonium dinitramide, has been computed at the ab initio HF/6-31G* level. ...

... of 1, C2H5-0-C(double bonds oxygen)N(NO2)2, a precursor to ammonium dinitramide, has been computed at the ab initio HF/6-31G* level. ...

Conformations of trimethoxymethylsilane were studied using matrix isolation infrared spectroscopy and ab initio computations. Trimethoxymethylsilane was trapped in both argon and nitrogen matrixes using heated nozzle effusive sources and a supersonic jet source, in an effort to alter the conformational population in the matrix. ...

Mass tensor molecular dynamics method was first introduced by Bennett [J. Comput. Phys. 19, 267 (1975)] for efficient sampling of phase space through the use of generalized atomic masses. Here, we show how to apply this method to ab initio molecular dynamics simulations with minimal computational overhead. Test ...

Mass tensor molecular dynamics method was first introduced by Bennett [J. Comput. Phys. 19, 267 (1975)] for efficient sampling of phase space through the use of generalized atomic masses. Here, we show how to apply this method to ab initio molecular dynamics simulations with minimal computational overhead. Test ...

Almost all the ab inito studies performed so far for various (possible) Earth's inner core materials were conducted by comparing together the computed longitudinal (Vp) and shear (Vs) wave velocities to the first- order velocity term of seismological models. We here demonstrate that further constraints on the Earth's inner core composition can be provided ...

We have calculated the melting temperature of tungsten by two ab initio approaches. The first approach can be divided into two steps. In the first step, we simulate a large coexisting solid and liquid system by the classical embedded-atom method potential and obtain an approximate melting temperature. In the second step, we compute the ...

: Access to high-performance computing power remains crucial for many computational chemistry problems. Unfortunately, traditional supercomputers or cluster computing solutions from commercial vendors remain very expensive, even for entry level configurations, and are therefore often beyond the reach of many small to medium-sized ...

Ab initio Hartree--Fock calculations were performed on FeAr and FeAr/sup +/ in order to determine the interaction of both neutral and singly-ionized Fe atoms trapped in Ar, and on ArFeCO and FeCOAr in order to ascertain the effect of an Ar matrix on the FeCO molecule. Quadrupole splittings and isomer shifts are computed using ...

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 ...

In this work we present a theoretical and experimental study of the acetylene-hydrogen system. An ab initio potential surface has been obtained by ab initio quantum chemistry methods. This 4-dimensional potential is further used to compute pressure broadening coefficients of C2H2 isotropic ...

We present a combined computational and experimental study on structural and electric properties of recently synthesized heteroaromatic dyes and their simple aggregates. Ab initio and density functional theory calculations are carried out to investigate ground state and excited state properties along with their modulation induced by ...

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 ...

We present a method for the computation of cohesive and structural properties of solids. The method is based on a local orbital description of the wavefunctions, an ab initio pseudopotential construction for the ion-core potential, and a local density tre...

The recently introduced theory of self-consistent electron pairs is shown to be a viable computational method for the determination of ab initio correlated molecular wavefunctions. Features of this method over conventional approaches are presented includi...

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...

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...

Very efficient computer codes to perform many-body perturbation theory (MBPT) and coupled cluster method (CCM) calculations have been written and employed for the first time in large-scale ab initio calculations of potential energy surfaces.

Very efficient computer codes to perform many-body perturbation theory (MBPT) and coupled cluster method (CCM) calculations have been written and employed for the first time in large-scale ab initio calculations of potential energy surfaces. (Author)

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...

LDA + DMFT is a novel computational technique for ab initio investigations of real materials with strongly correlated electrons, such as transition metals and their oxides. It combines the strength of conventional band structure theory in the local densit...

) method as implemented in the Vienna ab initio simulation package VASP (Bl�ochl, 1994; Kresse and Furthm-to-date computational hardware and software. Of the Fe oxides, hematite (-Fe2O3) is the most stable and the most com

.M. is the incumbent of the Helen and Milton A. Kimmelman Career Development Chair. This research was supported consistent basis sets for molecular calculations,'' in Encyclopedia of Computational Chemistry, edited by P

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....

The ab initio computational approach of distributed response analysis is used to quantify how electrons move across conjugated molecules in an electric field, in analogy to conduction. The method promises to be valuable for characterizing the conductive behavior of single molecules in electronic devices.

Density Functional Theory (DFT) is one of the most used {\\em ab initio} theoretical frameworks in materials science. It derives the ground state properties of multi-atomic ensembles directly from the computation of their one-particle density \

The work done in this paper is based on our earlier work on developing an extended Miedema model and then using it to downselect potential alloy systems. Our approach is to closely couple the semi-empirical methodologies to more accurate ab initio methods...

Ab initio electronic structure calculations are performed to support and to help interpret the experimental work reported in the proceeding manuscript. The CCSD(T) approach, in conjunction with a large basis set, is used to compute spectroscopic constants...

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 ...

An ab initio SCF computational study of the structural features, relative stabilities and electrostatic potentials of the isomers 1,4- and 1,2-dioxin, and their three isomeric mononitro derivatives is reported. Within each group, the peroxidic systems wer...

Computational materials science based on ab initio calculations has become an important partner to experiment. This is demonstrated here for the effect of impurities and alloying elements on the strength of a Zr twist grain boundary, the dissociative adsorption and diffusion of iodine on a zirconium surface, the diffusion of oxygen ...

Computational materials science based on ab initio calculations has become an important partner to experiment. This is demonstrated here for the effect of impurities and alloying elements on the strength of a Zr twist grain boundary, the dissociative adsorption and diffusion of iodine on a zirconium surface, the diffusion of oxygen ...

The molecular structures of all stable conformations of phosphinic, phosphonic, and phosphoric acid have been computed by employing complete geometry optimization in a variety of basis sets. Phosphinic acid, the species with the fewest torsional degrees o...

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...

The interaction potential energy surface (PES) of H{sub 4} is of great importance for quantum chemistry, as a test case for molecule--molecule interactions. It is also required for a detailed understanding of certain astrophysical processes, namely, collisional excitation and dissociation of H{sub 2} in molecular clouds, at densities too low to be accessible experimentally. Accurate {ital ...

There is interest in the optical properties of ions in insulating glasses for various applications. This paper addresses the task of predicting optical properties of ions in glass from first principles given only the physics of the constituent atoms. The prospects for developing such ab initio-computation procedures are gleaned from examining the progress ...

General procedures for computing alloy phase equilibria from ab initio electronic structure calculations are reviewed and applied to the Al-Li phase diagram. Free energies were calculated by the cluster variation method (CVM) in the tetrahedron approximation for the fcc and bcc lattices and ordered superstructures. Input was provided ...

Structural and spectroscopic properties of hydrazine, H(2)N-NH(2), it being a floppy or fluxional molecule in a vacuum, are investigated by means of ab initio molecular dynamics, ab initio path integral molecular dynamics, and ab initio ring polymer molecular dynamics ...

The theoretical principles underpinning the calculation of infrared spectra for condensed-phase systems in the context of ab initio molecular dynamics have been recently developed in literature. At present, most ab initio molecular dynamics calculations are restricted to relatively small systems and short ...

In this paper it is shown that the complex Shavitt functions Fn(z) can be interpolated in the same way as the real Shavitt functions Fn(x) in electronic structure theory. This greatly accelerates the evaluation of exchange integrals in a mixed Gaussian and plane-wave basis. Together with other approximations reported previously this extends applications of ab ...

The dimerization of formamide (FMA) has been investigated by matrix isolation spectroscopy, static ab initio calculations, and ab initio molecular dynamics (AIMD) simulations. Comparison of the experimental matrix IR spectra with the ab initio calculations reveals that two ...

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 ...

An ab initio density functional theory-based study of the electronic band structure, the elastic, electric, elastoelectric, and linear and nonlinear optical properties of the new ion conductor LiB6O9F, has been performed. The computed band structure reveals a wide direct band gap. The coefficients of the second order nonlinear ...

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 ...

We have carried out self-consistent reaction field (SCRF) calculations on the bacteriochlorophyll (BChl) and bacteriopheophytin (BPh) molecules at the Hartree-Fock level using the ab initio electronic structure code PSGVB together with an accurate numerical Poisson-Boltzmann solver. These are by far the largest ab ...

We review the recent research on the functional mechanisms of biological macromolecules using theoretical methodologies coupled to ab initio quantum mechanical (QM) treatments of reaction centers in proteins and nucleic acids. Since in most cases such biological molecules are large, the computational costs of performing ...

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 possible by using a ...

The ability of simple levels of ab initio molecular orbital theory to describe with reasonable accuracy the energetics of isotopic exchange processes is demonstrated. Three levels of ab initio molecular orbital theory have been surveyed. The first two levels are single-determinant Hartree-Foch methods utilizing the ...

The low-temperature parts of phase diagrams for the quasibinary and quasiternary semiconductors of AIIIBV type in the Al/Ga/In/Sb system were calculated based on the ab initio calculations without employing any experimental information. Via global exploration of the enthalpy landscapes for many different compositions in these systems, candidates 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 ...

Ab initio calculations have been performed at the SCF level in the STO-3G, 3-21G, and 6-31G* basis sets on a variety of benzenoid and nonbenzenoid aromatic hydrocarbons, ranging from benzene to coronene. It is shown that (1) the enthalpy changes for homodesmic reactions involving only benzenoid aromatics can be computed accurately in ...

... 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...

The ab initio/classical free energy perturbation (ABC-FEP) method proposed previously by Wood et al. [J. Chem. Phys. 110, 1329 (1999)] uses classical simulations to calculate solvation free energies within an empirical potential model, then applies free energy perturbation theory to determine the effect of changing the empirical solute-solvent interactions ...

-wave /pseudopotential codes [2,5�7]. Parallelization of the CPMD code was done on different levels. The central-initio Molecular Dynamics: Reaching Teraflop Performance with the CPMD Code J�urg Hutter Physical Chemistry-level Parallelism for ab-initio Molecular Dynamics: Reaching Teraflop Performance with the CPMD Code J�urg Hutter

Born-Oppenheimer ab initio QM/MM molecular dynamics simulation with umbrella sampling is a state-of-the-art approach to calculate free energy profiles of chemical reactions in complex systems. To further improve its computational efficiency, a mass-scaling method with the increased time step in MD simulations has been explored and ...

Quantum chemical calculations of energies, geometrical structure and vibrational wave numbers of 3,4-dimethoxybenzonitrile (DMBN) were carried out by the ab initio Hartree-Fock (HF) and density functional theory (DFT) with complete relaxation in the potential energy surface using 6-311++G(d,p) basis set. The computed values of ...

The direct application of ab-initio methods (Hartree-Fock or density functional theory) to study complete biomolecules has been impossible due to the huge computational cost of fully quantum mechanical calculations. As an initial step towards overcoming this problem, we implemented an ab-initio-based method to predict geometric ...

Hydroxyapatite (HAP) and fluorapatite (FAP) are essential components of dental enamel and bone. In this paper, we report a computational study of the elastic properties of HAP and FAP using ab initio and force field techniques. We have obtained the HAP and FAP elastic stiffness constants in hexagonal symmetry by fitting the Hooke law ...

... ADP023770. Title : ab-Initio Molecular Dynamics Simulations of Molten Ni-Based Superalloys. Descriptive Note : Conference paper. ...

... Abstract : Results are presented from ab initio quantum chemical calculations on the ground state potential energy surface for the open shell ...

... Title : Ab-Initio Molecular Dynamics Simulations of Molten Ni-Based Superalloys. Descriptive Note : Conference paper (preprint). ...

... We carried out ab-initio quantum chemical calculations on these energetic cyclic ethers and generated the electrostatic molecular potential contour ...

Ab initio quantum chemical techniques have been used to investigate weakly bund complexes of H20 and SO2. An energy gradient program was used to ...

... 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. ...

... 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 ...

... Accession Number : ADA440631. Title : Ab Initio Quantum Chemical Study of Electron Transfer in Carboranes. Descriptive Note : Journal article. ...

... Accession Number : ADA270577. Title : Ab Initio Potential Energy Surface for the H + OCS Reaction. Descriptive Note : Final rept. ...

... [2"- ARMY RESEARCH LABORATORY [C Ab Initio Potential Energy Surface for H + OCS Reactions: Extended Basis Sets ...

... 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. ...

... Ab initio direct trajectory simulation on hydrogen atom transfer in 7-azaindole in the electronic excited state with assist of water molecules ...

... Title : Ab Initio Calculation of Vibrational Circular Dichroism Spectra Using Accurate Post-Self-Consistent-Field Force Fields: trans-2,3 ...