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Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

Journal of physical chemistry (1952), 1994-11, Vol.98 (45), p.11623-11627

1994

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Theoretical calculation of vibrational circular dichroism spectra

Faraday discussions, 1994, Vol.99, p.103

1994

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Ab initio calculation of vibrational circular dichroism spectra using large basis set MP2 force fields

Chemical physics letters, 1994-07, Vol.225 (1), p.247-257

1994

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Using Kohn−Sham Orbitals in Symmetry-Adapted Perturbation Theory to Investigate Intermolecular Interactions

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2001-01, Vol.105 (3), p.646-659

2001

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An ab Initio Study of Solid Nitromethane, HMX, RDX, and CL20: Successes and Failures of DFT

The journal of physical chemistry. B, 2004-09, Vol.108 (35), p.13100-13106

2004

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Theoretical determination of the vibrational absorption and Raman spectra of 3-methylindole and 3-methylindole radicals

Chemical physics, 2001-03, Vol.265 (1), p.13-25

2001

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Reaction field calculation of the spectral shifts of indole

Journal of physical chemistry (1952), 1993-05, Vol.97 (18), p.4608-4613

1993

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Ab Initio and Nonlocal Density Functional Study of 1,3,5-Trinitro-s-triazine (RDX) Conformers

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1997-11, Vol.101 (46), p.8720-8726

1997

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Ab Initio Interaction Potentials for Simulations of Dimethylnitramine Solutions in Supercritical Carbon Dioxide with Cosolvents

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1999-09, Vol.103 (36), p.7322-7340

1999

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Ab initio potential energy surface for the H+OCS reaction

Chemical physics letters, 1993-08, Vol.211 (4), p.283-292

1993

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Prediction of the Formulation Dependence of the Glass Transition Temperatures of Amine-Epoxy Copolymers Using a QSPR Based on the AM1 Method

Journal of Chemical Information and Computer Sciences, 2004-05, Vol.44 (3), p.912-920

2004

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First-principles calculations of the adsorption, diffusion, and dissociation of a CO molecule on the Fe(100) surface

Physical review. B, Condensed matter, 2002-07, Vol.66 (3), Article 035416

2002

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Ab initio calculation of vibrational circular dichroism spectra using accurate post-self-consistent-field force fields: trans-2,3-dideuteriooxirane

Journal of physical chemistry (1952), 1993-06, Vol.97 (23), p.6107-6110

1993

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The Ballik-Ramsay, Mulliken, Deslandres-D'Azambuja and Phillips system in C2: a theoretical study of their electronic transition moments

Chemical physics, 1983-11, Vol.81 (1-2), p.57-72

1983

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Performance of Density Functional Theory on the Potential-Energy Surface of the H + OCS System

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1998-08, Vol.102 (35), p.6950-6956

1998

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A comparative study of the reaction dynamics of a model system using different criteria in parameterizing the potential energy function

Chemical physics letters, 1991-09, Vol.184 (4), p.335-342

1991

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Ab initio study of the weakly bonded CO-Cl2 complex

Journal of physical chemistry (1952), 1993, Vol.97 (22), p.5864-5867

1993

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Reply to Comment on “Using Kohn−Sham Orbitals in Symmetry-Adapted Perturbation Theory To Investigate Intermolecular Interactions”

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2001-12, Vol.105 (49), p.11158-11158

2001

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Investigation of ab initio HF-SCF-CI methods for calculating rotatory strengths in (R)-3-methylcyclobutene

Journal of the American Chemical Society, 1985-03, Vol.107 (6), p.1632-1640

1985

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Ab initio study of the weakly bonded carbonyl-chlorine molecule complex

Journal of physical chemistry (1952), 1993-06, Vol.97 (22), p.5864-5867

1993

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Density functional theory characterization of the structure and gas-phase, mid-infrared absorption spectrum of 2-azido- N, N-dimethylethanamine (DMAZ)

Journal of molecular structure. Theochem, 2002-07, Vol.587 (1), p.199-218

2002

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A theoretical treatment of the intersystem crossing in the spin-forbidden reaction NO(X2Π)+CO(X1Σ+)→N(4S)+CO2(X1Σ+g)

Chemical physics letters, 1999-02, Vol.300 (5-6), p.619-625

1999

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Investigation of the CH3CN−CO2 Potential Energy Surface Using Symmetry-Adapted Perturbation Theory

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1998-08, Vol.102 (35), p.6981-6992

1998

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Computational chemistry models leading to mediation of gun tube erosion

2003 User Group Conference. Proceedings, 2003, p.40-54

2003

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Ab Initio Potential Energy Surface for H + OCS Reactions: Extended Basis Sets and Correlation Treatment

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1998-05, Vol.102 (21), p.3847-3847

1998

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Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

Theoretical calculation of vibrational circular dichroism spectra

Ab initio calculation of vibrational circular dichroism spectra using large basis set MP2 force fields

Using Kohn−Sham Orbitals in Symmetry-Adapted Perturbation Theory to Investigate Intermolecular Interactions

An ab Initio Study of Solid Nitromethane, HMX, RDX, and CL20: Successes and Failures of DFT

Theoretical determination of the vibrational absorption and Raman spectra of 3-methylindole and 3-methylindole radicals

Reaction field calculation of the spectral shifts of indole

Ab Initio and Nonlocal Density Functional Study of 1,3,5-Trinitro-s-triazine (RDX) Conformers

Ab Initio Interaction Potentials for Simulations of Dimethylnitramine Solutions in Supercritical Carbon Dioxide with Cosolvents

Ab initio potential energy surface for the H+OCS reaction

Prediction of the Formulation Dependence of the Glass Transition Temperatures of Amine-Epoxy Copolymers Using a QSPR Based on the AM1 Method

First-principles calculations of the adsorption, diffusion, and dissociation of a CO molecule on the Fe(100) surface

Ab initio calculation of vibrational circular dichroism spectra using accurate post-self-consistent-field force fields: trans-2,3-dideuteriooxirane

The Ballik-Ramsay, Mulliken, Deslandres-D'Azambuja and Phillips system in C2: a theoretical study of their electronic transition moments

Performance of Density Functional Theory on the Potential-Energy Surface of the H + OCS System

A comparative study of the reaction dynamics of a model system using different criteria in parameterizing the potential energy function

Ab initio study of the weakly bonded CO-Cl2 complex

Reply to Comment on “Using Kohn−Sham Orbitals in Symmetry-Adapted Perturbation Theory To Investigate Intermolecular Interactions”

Investigation of ab initio HF-SCF-CI methods for calculating rotatory strengths in (R)-3-methylcyclobutene

Ab initio study of the weakly bonded carbonyl-chlorine molecule complex

Density functional theory characterization of the structure and gas-phase, mid-infrared absorption spectrum of 2-azido- N, N-dimethylethanamine (DMAZ)

A theoretical treatment of the intersystem crossing in the spin-forbidden reaction NO(X2Π)+CO(X1Σ+)→N(4S)+CO2(X1Σ+g)

Investigation of the CH3CN−CO2 Potential Energy Surface Using Symmetry-Adapted Perturbation Theory

Computational chemistry models leading to mediation of gun tube erosion

Ab Initio Potential Energy Surface for H + OCS Reactions: Extended Basis Sets and Correlation Treatment

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