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Derivation of class II force fields. I. Methodology and quantum force field for the alkyl functional group and alkane molecules

Journal of computational chemistry, 1994-02, Vol.15 (2), p.162-182

1994

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Determination of atomic point charges and point dipoles from the Cartesian derivatives of the molecular dipole moment and second moments, and from energy second derivatives of planar dimers. I: Theory

The Journal of chemical physics, 1989-09, Vol.91 (5), p.2949-2958

1989

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Geometry-dependent atomic charges: Methodology and application to alkanes, aldehydes, ketones, and amides

Journal of computational chemistry, 1995-02, Vol.16 (2), p.154-170

1995

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Determination of atomic point charges and point dipoles from the Cartesian derivatives of the molecular dipole moment and second moments, and from energy second derivatives of planar dimers. II: Applications to model systems

The Journal of chemical physics, 1989-09, Vol.91 (5), p.2959-2970

1989

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The role of nonbond and charge flux in hydrogen bond interactions. The effect on structural changes and spectral shifts in water dimer

The Journal of chemical physics, 1992-12, Vol.97 (12), p.9161-9172

1992

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Photoisomerization, Energy Storage, and Charge Separation: A Model for Light Energy Transduction in Visual Pigments and Bacteriorhodopsin

Proceedings of the National Academy of Sciences - PNAS, 1979-06, Vol.76 (6), p.2503-2507

1979

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On the functional representation of bond energy functions

Journal of computational chemistry, 1994-09, Vol.15 (9), p.919-924

1994

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Derivation of class II force fields. VIII. Derivation of a general quantum mechanical force field for organic compounds

Journal of computational chemistry, 2001-11, Vol.22 (15), p.1782-1800

2001

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A novel decomposition of torsional potentials into pairwise interactions: A study of energy second derivatives

Journal of computational chemistry, 1990-11, Vol.11 (10), p.1234-1246

1990

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Theoretical study of the ground and excited singlet states of styrene

Journal of the American Chemical Society, 1985-02, Vol.107 (4), p.836-844

1985

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Bond contraction and spectral blue-shift in hydrogen-bonded dimers. An atom-based molecular mechanics analysis

Chemical physics letters, 1992-05, Vol.192 (4), p.399-406

Dinur, Uri

1992

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On the interpretation of infrared intensities in planar molecular systems

Chemical physics letters, 1990-02, Vol.166 (2), p.211-216

Dinur, Uri

1990

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Radiationless transitions in linear polyenes

The Journal of chemical physics, 1983-01, Vol.79 (6), p.2600-2608

1983

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ANALYSIS OF PRIMARY PHOTOCHEMICAL PROCESSES IN BACTERIORHODOPSIN

Photochemistry and photobiology, 1981-04, Vol.33 (4), p.523-527

1981

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Atomic multipoles and perpendicular electrostatic forces in diatomic and planar molecules

Journal of computational chemistry, 1991-05, Vol.12 (4), p.469-486

Dinur, Uri

1991

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Force related atomic multipoles in planar molecules. Derivation of atomic quadrupole and octupole moments

Journal of computational chemistry, 1991-01, Vol.12 (1), p.91-105

Dinur, Uri

1991

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Effects of methyl substitution on the excited states of butadiene

Journal of the American Chemical Society, 1979-08, Vol.101 (16), p.4453-4460

1979

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Resonance Raman studies of the primary photochemical event in visual pigments

Biophysical journal, 1980, Vol.29 (1), p.79-94

1980

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Molecular polarizabilities from electronegativity equalization models

Journal of physical chemistry (1952), 1993-07, Vol.97 (30), p.7894-7898

Dinur, Uri

1993

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Charge flux and electrostatic forces in planar molecules

Journal of physical chemistry (1952), 1991-08, Vol.95 (16), p.6201-6211

Dinur, Uri

1991

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Equilibrium geometry and dynamics of the valence excited states of 1,3-butadiene

Journal of physical chemistry (1952), 1983-03, Vol.87 (6), p.924-932

1983

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On the entropy of a continuous distribution

Chemical physics, 1975-01, Vol.9 (1), p.17-27

1975

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Does the H + ICl reaction form electronically excited I(2P[formula omitted]) atoms?

Chemical physics letters, 1975-03, Vol.31 (3), p.410-415

1975

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"Flexible" water molecules in external electrostatic potentials

Journal of physical chemistry (1952), 1990-07, Vol.94 (15), p.5669-5671

Dinur, Uri

1990

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Analysis of electronically nonadiabatic chemical reactions: An information theoretic approach

Chemical physics letters, 1975-01, Vol.34 (2), p.199-205

1975

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Derivation of class II force fields. I. Methodology and quantum force field for the alkyl functional group and alkane molecules

Determination of atomic point charges and point dipoles from the Cartesian derivatives of the molecular dipole moment and second moments, and from energy second derivatives of planar dimers. I: Theory

Geometry-dependent atomic charges: Methodology and application to alkanes, aldehydes, ketones, and amides

Determination of atomic point charges and point dipoles from the Cartesian derivatives of the molecular dipole moment and second moments, and from energy second derivatives of planar dimers. II: Applications to model systems

The role of nonbond and charge flux in hydrogen bond interactions. The effect on structural changes and spectral shifts in water dimer

Photoisomerization, Energy Storage, and Charge Separation: A Model for Light Energy Transduction in Visual Pigments and Bacteriorhodopsin

On the functional representation of bond energy functions

Derivation of class II force fields. VIII. Derivation of a general quantum mechanical force field for organic compounds

A novel decomposition of torsional potentials into pairwise interactions: A study of energy second derivatives

Theoretical study of the ground and excited singlet states of styrene

Bond contraction and spectral blue-shift in hydrogen-bonded dimers. An atom-based molecular mechanics analysis

On the interpretation of infrared intensities in planar molecular systems

Radiationless transitions in linear polyenes

ANALYSIS OF PRIMARY PHOTOCHEMICAL PROCESSES IN BACTERIORHODOPSIN

Atomic multipoles and perpendicular electrostatic forces in diatomic and planar molecules

Force related atomic multipoles in planar molecules. Derivation of atomic quadrupole and octupole moments

Effects of methyl substitution on the excited states of butadiene

Resonance Raman studies of the primary photochemical event in visual pigments

Molecular polarizabilities from electronegativity equalization models

Charge flux and electrostatic forces in planar molecules

Equilibrium geometry and dynamics of the valence excited states of 1,3-butadiene

On the entropy of a continuous distribution

Does the H + ICl reaction form electronically excited I(2P[formula omitted]) atoms?

"Flexible" water molecules in external electrostatic potentials

Analysis of electronically nonadiabatic chemical reactions: An information theoretic approach

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