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Quantum Chemistry in Solution: Fiftieth Anniversary

Chemphyschem, 2023-08, Vol.24 (15), p.e202300176-n/a

2023

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Solvent effect on intramolecular hydrogen bonds in push-pull conjugated molecules

International journal of quantum chemistry, 2004, Vol.96 (3), p.273-281

2004

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Theoretical Modeling of Large Molecular Systems. Advances in the Local Self Consistent Field Method for Mixed Quantum Mechanics/Molecular Mechanics Calculations

Accounts of chemical research, 2013-02, Vol.46 (2), p.596-603

2013

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A QM/MM study on the spinach plastocyanin: Redox properties and absorption spectra

Computational and theoretical chemistry, 2012-06, Vol.990, p.119-125

2012

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Specific force field parameters determination for the hybrid ab initio QM/MM LSCF method

Journal of computational chemistry, 2002-04, Vol.23 (6), p.610-624

2002

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Iterative stochastic subspace self-consistent field method

Journal of molecular modeling, 2017-06, Vol.23 (6), p.173-6, Article 173

2017

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Quantum chemical computations on parts of large molecules: the ab initio local self consistent field method

Chemical physics letters, 1996-12, Vol.263 (1), p.100-106

1996

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Quantum mechanical computations on very large molecular systems: The local self-consistent field method

Journal of computational chemistry, 1994-03, Vol.15 (3), p.269-282

1994

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Intramolecular interactions and cis peptidic bonds

Theoretical chemistry accounts, 2007-07, Vol.118 (1), p.165-171

2007

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Effects of mutations on the absorption spectra of copper proteins: a QM/MM study

Theoretical chemistry accounts, 2012-05, Vol.131 (5), Article 1221

2012

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Fast geometry optimizationin self-cosistent reaction field computations on solvated molecules

Journal of computational chemistry, 1992-07, Vol.13 (6), p.675-680

1992

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Toward a computed peptide structure database: The role of a universal atomic numbering system of amino acids in peptides and internal hierarchy of database

International journal of quantum chemistry, 2002, Vol.90 (2), p.933-968

2002

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Hybrid classical quantum force field for modeling very large molecules

International journal of quantum chemistry, 1996, Vol.58 (2), p.153-159

1996

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A Self-consistent Reaction Field Model of Solvation Using Distributed Multipoles. II: Second Energy Derivatives and Application to Vibrational Spectra

Theoretical chemistry accounts, 2006-09, Vol.116 (4-5), p.664-669

2006

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Analytical energy derivatives for a realistic continuum model of solvation: Application to the analysis of solvent effects on reaction paths

The Journal of chemical physics, 1996-06, Vol.104 (23), p.9437-9444

1996

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A self-consistent reaction field model of solvation using distributed multipoles. I. Energy and energy derivatives

The Journal of chemical physics, 2004-02, Vol.120 (5), p.2343-2350

2004

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Solvent effect on the radical addition reaction to double bond: Experimental and quantum chemical investigations

Chemical physics letters, 2005-11, Vol.415 (4), p.202-205

2005

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NDDO fragment self-consistent field approximation for large electronic systems

Journal of computational chemistry, 1992-09, Vol.13 (7), p.830-837

1992

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Modeling of Peptide Hydrolysis by Thermolysin. A Semiempirical and QM/MM Study

Journal of the American Chemical Society, 1998-09, Vol.120 (34), p.8825-8833

1998

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Electrostatic interactions in peptides. Polarisation effects due to an α-helix

Theoretical chemistry accounts, 2004-03, Vol.111 (2-6), p.328-334

2004

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Reaction field factors for a multipole distribution in a cavity surrounded by a continuum

Chemical physics letters, 1993, Vol.202 (1), p.18-22

1993

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Solvent effects in infrared spectroscopy a computational approach

Molecular physics, 1996-12, Vol.89 (5), p.1521-1529

JEAN LOUIS RIVAIL DANIEL RINALDI VALERIE DILLET

1996

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Insights in the Peptide Hydrolysis Mechanism by Thermolysin: A Theoretical QM/MM study

Journal of molecular modeling, 2000-08, Vol.6 (7-8), p.527-538

2000

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The Hydrolysis Mechanism of Formamide Revisited: Comparison Between ab initio, Semiempirical and DFT Results

Journal of molecular modeling, 1997-01, Vol.3 (10), p.434-442

1997

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Liquid-State Quantum Chemistry: An Improved Cavity Model

Journal of physical chemistry (1952), 1994-05, Vol.98 (19), p.5034-5039

1994

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Quantum Chemistry in Solution: Fiftieth Anniversary

Solvent effect on intramolecular hydrogen bonds in push-pull conjugated molecules

Theoretical Modeling of Large Molecular Systems. Advances in the Local Self Consistent Field Method for Mixed Quantum Mechanics/Molecular Mechanics Calculations

A QM/MM study on the spinach plastocyanin: Redox properties and absorption spectra

Specific force field parameters determination for the hybrid ab initio QM/MM LSCF method

Iterative stochastic subspace self-consistent field method

Quantum chemical computations on parts of large molecules: the ab initio local self consistent field method

Quantum mechanical computations on very large molecular systems: The local self-consistent field method

Intramolecular interactions and cis peptidic bonds

Effects of mutations on the absorption spectra of copper proteins: a QM/MM study

Fast geometry optimizationin self-cosistent reaction field computations on solvated molecules

Toward a computed peptide structure database: The role of a universal atomic numbering system of amino acids in peptides and internal hierarchy of database

Hybrid classical quantum force field for modeling very large molecules

A Self-consistent Reaction Field Model of Solvation Using Distributed Multipoles. II: Second Energy Derivatives and Application to Vibrational Spectra

Analytical energy derivatives for a realistic continuum model of solvation: Application to the analysis of solvent effects on reaction paths

A self-consistent reaction field model of solvation using distributed multipoles. I. Energy and energy derivatives

Solvent effect on the radical addition reaction to double bond: Experimental and quantum chemical investigations

NDDO fragment self-consistent field approximation for large electronic systems

Modeling of Peptide Hydrolysis by Thermolysin. A Semiempirical and QM/MM Study

Electrostatic interactions in peptides. Polarisation effects due to an α-helix

Reaction field factors for a multipole distribution in a cavity surrounded by a continuum

Solvent effects in infrared spectroscopy a computational approach

Insights in the Peptide Hydrolysis Mechanism by Thermolysin: A Theoretical QM/MM study

The Hydrolysis Mechanism of Formamide Revisited: Comparison Between ab initio, Semiempirical and DFT Results

Liquid-State Quantum Chemistry: An Improved Cavity Model

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