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Determination of the Absolute Configuration of [32](1,4)Barrelenophanedicarbonitrile Using Concerted Time-Dependent Density Functional Theory Calculations of Optical Rotation and Electronic Circular Dichroism

Journal of the American Chemical Society, 2004-06, Vol.126 (24), p.7514-7521

2004

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Calculation of Optical Rotation Using Density Functional Theory

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2001-06, Vol.105 (22), p.5356-5371

2001

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A complete basis set model chemistry. VII. Use of the minimum population localization method

The Journal of chemical physics, 2000-04, Vol.112 (15), p.6532-6542

2000

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Determination of Absolute Configuration Using Concerted ab Initio DFT Calculations of Electronic Circular Dichroism and Optical Rotation: Bicyclo[3.3.1]nonane Diones

Journal of organic chemistry, 2004-03, Vol.69 (6), p.1948-1958

2004

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A complete basis set model chemistry. VI. Use of density functional geometries and frequencies

The Journal of chemical physics, 1999-02, Vol.110 (6), p.2822-2827

1999

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Polarizable Continuum Model (PCM) Calculations of Solvent Effects on Optical Rotations of Chiral Molecules

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2002-06, Vol.106 (25), p.6102-6113

2002

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Determination of Absolute Configuration Using Optical Rotation Calculated Using Density Functional Theory

Organic letters, 2002-12, Vol.4 (26), p.4595-4598

2002

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Determination of absolute configurations of chiral molecules using ab initio time-dependent Density Functional Theory calculations of optical rotation: How reliable are absolute configurations obtained for molecules with small rotations?

Chirality (New York, N.Y.), 2005, Vol.17 (S1), p.S52-S64

2005

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Configurational and Conformational Analysis of Chiral Molecules Using IR and VCD Spectroscopies: Spiropentylcarboxylic Acid Methyl Ester and Spiropentyl Acetate

Journal of organic chemistry, 2002-11, Vol.67 (23), p.8090-8096

2002

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Singlet Excited-State Behavior of Uracil and Thymine in Aqueous Solution: A Combined Experimental and Computational Study of 11 Uracil Derivatives

Journal of the American Chemical Society, 2006-01, Vol.128 (2), p.607-619

2006

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Determination of absolute configuration using ab initio calculation of optical rotation

Chirality (New York, N.Y.), 2003, Vol.15 (S1), p.S57-S64

2003

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Ab Initio Prediction of Vibrational Absorption and Circular Dichroism Spectra of Chiral Natural Products Using Density Functional Theory: Camphor and Fenchone

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1997-08, Vol.101 (35), p.6322-6333

1997

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Ab Initio Prediction of Vibrational Absorption and Circular Dichroism Spectra of Chiral Natural Products Using Density Functional Theory: α-Pinene

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1997-12, Vol.101 (51), p.9912-9924

1997

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Geometry optimization with QM/MM methods II: Explicit quadratic coupling

Molecular physics, 2006-03, Vol.104 (5-7), p.701-714

2006

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Ab initio prediction of optical rotation: Comparison of density functional theory and Hartree-Fock methods for three 2,7,8-trioxabicyclo[3.2.1]octanes

Chirality (New York, N.Y.), 2002, Vol.14 (4), p.288-296

2002

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Ab initio calculation of atomic axial tensors and vibrational rotational strengths using density functional theory

Chemical physics letters, 1996-04, Vol.252 (3), p.211-220

1996

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Prediction of Vibrational Circular Dichroism Spectra Using Density Functional Theory: Camphor and Fenchone

Journal of the American Chemical Society, 1996-07, Vol.118 (26), p.6327-6328

1996

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Achieving Linear Scaling for the Electronic Quantum Coulomb Problem

Science (American Association for the Advancement of Science), 1996-01, Vol.271 (5245), p.51-53

1996

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Calibration and comparison of the Gaussian-2, complete basis set, and density functional methods for computational thermochemistry

The Journal of chemical physics, 1998-12, Vol.109 (24), p.10570-10579

1998

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Theoretical calculation of vibrational circular dichroism spectra

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

1994

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The performance of the Becke—Lee—Yang—Parr (B—LYP) density functional theory with various basis sets

Chemical physics letters, 1992-09, Vol.197 (4), p.499-505

1992

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A direct MP2 gradient method

Chemical physics letters, 1990-02, Vol.166 (3), p.275-280

1990

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MP2 energy evaluation by direct methods

Chemical physics letters, 1988-12, Vol.153 (6), p.503-506

1988

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Prediction of optical rotation using density functional theory: 6,8-dioxabicyclo[3.2.1]octanes

Tetrahedron: asymmetry, 2000-06, Vol.11 (12), p.2443-2448

2000

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Analytic second derivatives of the gradient-corrected density functional energy. Effect of quadrature weight derivatives

Chemical physics letters, 1993-12, Vol.216 (1), p.133-140

1993

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Determination of the Absolute Configuration of [32](1,4)Barrelenophanedicarbonitrile Using Concerted Time-Dependent Density Functional Theory Calculations of Optical Rotation and Electronic Circular Dichroism

Calculation of Optical Rotation Using Density Functional Theory

A complete basis set model chemistry. VII. Use of the minimum population localization method

Determination of Absolute Configuration Using Concerted ab Initio DFT Calculations of Electronic Circular Dichroism and Optical Rotation: Bicyclo[3.3.1]nonane Diones

A complete basis set model chemistry. VI. Use of density functional geometries and frequencies

Polarizable Continuum Model (PCM) Calculations of Solvent Effects on Optical Rotations of Chiral Molecules

Determination of Absolute Configuration Using Optical Rotation Calculated Using Density Functional Theory

Determination of absolute configurations of chiral molecules using ab initio time-dependent Density Functional Theory calculations of optical rotation: How reliable are absolute configurations obtained for molecules with small rotations?

Configurational and Conformational Analysis of Chiral Molecules Using IR and VCD Spectroscopies: Spiropentylcarboxylic Acid Methyl Ester and Spiropentyl Acetate

Singlet Excited-State Behavior of Uracil and Thymine in Aqueous Solution: A Combined Experimental and Computational Study of 11 Uracil Derivatives

Determination of absolute configuration using ab initio calculation of optical rotation

Ab Initio Prediction of Vibrational Absorption and Circular Dichroism Spectra of Chiral Natural Products Using Density Functional Theory: Camphor and Fenchone

Ab Initio Prediction of Vibrational Absorption and Circular Dichroism Spectra of Chiral Natural Products Using Density Functional Theory: α-Pinene

Geometry optimization with QM/MM methods II: Explicit quadratic coupling

Ab initio prediction of optical rotation: Comparison of density functional theory and Hartree-Fock methods for three 2,7,8-trioxabicyclo[3.2.1]octanes

Ab initio calculation of atomic axial tensors and vibrational rotational strengths using density functional theory

Prediction of Vibrational Circular Dichroism Spectra Using Density Functional Theory: Camphor and Fenchone

Achieving Linear Scaling for the Electronic Quantum Coulomb Problem

Calibration and comparison of the Gaussian-2, complete basis set, and density functional methods for computational thermochemistry

Theoretical calculation of vibrational circular dichroism spectra

The performance of the Becke—Lee—Yang—Parr (B—LYP) density functional theory with various basis sets

A direct MP2 gradient method

MP2 energy evaluation by direct methods

Prediction of optical rotation using density functional theory: 6,8-dioxabicyclo[3.2.1]octanes

Analytic second derivatives of the gradient-corrected density functional energy. Effect of quadrature weight derivatives

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