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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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Basis set dependence of NMR spin–spin couplings in density functional theory calculations: first row and hydrogen atoms

Chemical physics letters, 2003-07, Vol.375 (5), p.452-458

2003

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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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Theoretical study of blocked glycine and alanine peptide analogs

Journal of the American Chemical Society, 1991-07, Vol.113 (16), p.5989-5997

1991

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Coupled-cluster calculations of optical rotation

Chemical physics letters, 2003-05, Vol.373 (5), p.606-614

2003

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Toward a systematic molecular orbital theory for excited states

Journal of physical chemistry (1952), 1992, Vol.96 (1), p.135-149

1992

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Semi-direct algorithms for the MP2 energy and gradient

Chemical physics letters, 1990-02, Vol.166 (3), p.281-289

1990

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Self-consistent molecular orbital methods 25: supplementary functions for Gaussian basis sets

The Journal of chemical physics, 1984-04, Vol.80 (7), p.3265-3269

1984

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Analytic Raman intensities from molecular electronic wave functions

The Journal of chemical physics, 1986-01, Vol.84 (1), p.531-532

1986

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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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Comprehensive theoretical study of isomers and rearrangement barriers of even-electron polyatomic molecules HmABHn (A, B = carbon, nitrogen, oxygen, and fluorine)

Journal of the American Chemical Society, 1983-10, Vol.105 (21), p.6389-6399

1983

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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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Thermal decomposition of silane

Journal of the American Chemical Society, 1986-04, Vol.108 (9), p.2191-2195

1986

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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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Gradient theory applied to the Brueckner doubles method

The Journal of chemical physics, 1991-11, Vol.95 (9), p.6723-6733

1991

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Ab initio computation of the enthalpies of some gas-phase hydration reactions

Journal of physical chemistry (1952), 1983-08, Vol.87 (17), p.3279-3282

1983

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Theoretical investigation of the rotational barrier in allyl and 1,1,3,3-tetramethylallyl ions

Journal of the American Chemical Society, 1993-03, Vol.115 (6), p.2220-2226

1993

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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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Singularity-free analytical energy gradients for the SAC/SAC-CO method: coupled perturbed minimum orbital-deformation (CPMOD) approach

Chemical physics letters, 2003, Vol.367 (5-6), p.730-736

2003

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The malonaldehyde equilibrium geometry: a major structural shift due to the effects of electron correlation

The Journal of chemical physics, 1985-05, Vol.82 (9), p.4194-4198

1985

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Ab initio calculation of reaction energies. III: Basis set dependence of relative energies on the FH2 and H2CO potential energy surfaces

The Journal of chemical physics, 1984, Vol.81 (4), p.1882-1893

1984

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A fifth-order method for two-electron integral derivative transformation

Chemical physics letters, 1992-08, Vol.196 (6), p.624-629

1992

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An improved criterion for evaluating the efficiency of two-electron integral algorithms

Chemical physics letters, 1993-04, Vol.206 (1), p.225-228

1993

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Vibrational frequencies and infrared intensities for malonaldehyde: a post-Hartree-Fock theoretical study

Chemical physics letters, 1986-04, Vol.126 (1), p.1-6

1986

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Further theoretical examination of the F+H2 entrance channel barrier

Chemical physics letters, 1985-02, Vol.114 (1), p.1-5

1985

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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

Basis set dependence of NMR spin–spin couplings in density functional theory calculations: first row and hydrogen atoms

Achieving Linear Scaling for the Electronic Quantum Coulomb Problem

Theoretical study of blocked glycine and alanine peptide analogs

Coupled-cluster calculations of optical rotation

Toward a systematic molecular orbital theory for excited states

Semi-direct algorithms for the MP2 energy and gradient

Self-consistent molecular orbital methods 25: supplementary functions for Gaussian basis sets

Analytic Raman intensities from molecular electronic wave functions

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

Comprehensive theoretical study of isomers and rearrangement barriers of even-electron polyatomic molecules HmABHn (A, B = carbon, nitrogen, oxygen, and fluorine)

A direct MP2 gradient method

Thermal decomposition of silane

MP2 energy evaluation by direct methods

Gradient theory applied to the Brueckner doubles method

Ab initio computation of the enthalpies of some gas-phase hydration reactions

Theoretical investigation of the rotational barrier in allyl and 1,1,3,3-tetramethylallyl ions

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

Singularity-free analytical energy gradients for the SAC/SAC-CO method: coupled perturbed minimum orbital-deformation (CPMOD) approach

The malonaldehyde equilibrium geometry: a major structural shift due to the effects of electron correlation

Ab initio calculation of reaction energies. III: Basis set dependence of relative energies on the FH2 and H2CO potential energy surfaces

A fifth-order method for two-electron integral derivative transformation

An improved criterion for evaluating the efficiency of two-electron integral algorithms

Vibrational frequencies and infrared intensities for malonaldehyde: a post-Hartree-Fock theoretical study

Further theoretical examination of the F+H2 entrance channel barrier

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