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1

Hybrid classical quantum force field for modeling very large molecules

Gérald Monard, Michel Loos, Vincent Théry, Kristofor Baka, Jean-Louis Rivail

Journal:

International Journal of Quantum Chemistry

Year:

1996

Language:

english

File:

PDF, 539 KB

english, 1996

2

Quantum chemical studies of parts of very large molecules: the local self consistent field approach

Jean-Louis Rivail

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 31 KB

english, 1999

3

Quantum Modeling of Complex Molecular Systems ||

Rivail, Jean-Louis, Ruiz-Lopez, Manuel, Assfeld, Xavier

Year:

2015

Language:

english

File:

PDF, 13.98 MB

english, 2015

4

Molecular graphics and artificial intelligence in drug design: the SARAH system

Hervé Mathis, Jean-Louis Rivail

Journal:

Journal of Molecular Graphics

Year:

1991

Language:

english

File:

PDF, 135 KB

english, 1991

5

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

Monari, Antonio, Rivail, Jean-Louis, Assfeld, Xavier

Journal:

Accounts of Chemical Research

Year:

2013

Language:

english

File:

PDF, 1.91 MB

english, 2013

6

An extended variational method for calculating molecular multipole polarizabilities

Jean-Louis Rivail, Alain Cartier

Journal:

Chemical Physics Letters

Year:

1979

Language:

english

File:

PDF, 388 KB

english, 1979

7

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

Valérie Dillet, Daniel Rinaldi, János G. Ángyán, Jean-Louis Rivail

Journal:

Chemical Physics Letters

Year:

1993

Language:

english

File:

PDF, 388 KB

english, 1993

8

Theoretical study of simple push–pull ethylenes in solution

Rafael R. Pappalardo, Enrique Sánchez Marcos, Manuel F. Ruiz-Lóapez, Daniel Rinaldi, Jean-Louis Rivail

Journal:

Journal of Physical Organic Chemistry

Year:

1991

Language:

english

File:

PDF, 620 KB

english, 1991

9

Topomerization, tautomerization and deprotonation of S2H3⊕

Michel Loos, Jean-Louis Rivail, Imre G. Csizmadia

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1990

Language:

english

File:

PDF, 273 KB

english, 1990

10

Molecular dynamics simulation of the TIPS model of 1,2-dichloroethane in the liquid phase

Millot, Claude, Rivail, Jean Louis

Journal:

Molecular Physics

Year:

1992

Language:

english

File:

PDF, 981 KB

english, 1992

11

Hybrid Quantum Mechanical/Molecular Mechanical Methods

Jean-Louis Rivail

Journal:

Year:

2004

File:

PDF, 49 KB

2004

12

Polarisabilites moléculaires et effet diélectrique de milieu

Daniel Rinaldi, Jean-Louis Rivail

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1973

File:

PDF, 765 KB

1973

13

Computation of accurate electronic molecular polarizabilities

Voisin, Christophe, Cartier, Alain, Rivail, Jean Louis

Journal:

Journal of Physical Chemistry

Year:

1992

Language:

english

File:

PDF, 825 KB

english, 1992

14

Scaled semiempirical method for the calculation of vibrational spectra Molecular vibrational frequencies of monosaccharides and disaccharides by PM3 method

Ahmed Mokrane, Pascale Friant-Michel, Alain Cartier, Jean-Louis Rivail

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1997

Language:

english

File:

PDF, 728 KB

english, 1997

15

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

Dillet, Valérie, Rinaldi, Daniel, Bertrán, Juan, Rivail, Jean-Louis

Journal:

The Journal of Chemical Physics

Year:

1996

Language:

english

File:

PDF, 377 KB

english, 1996

16

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

Alain Bouchy, Daniel Rinaldi, Jean-Louis Rivail

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 154 KB

english, 2004

17

Foreword

Jean-Louis Rivail

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 22 KB

english, 2001

18

Dielectric studies of non electrolyte solutions. Part 3.?Conformational equilibria in 1,2-dichloroethane and dimethyl carbonate

Thiebaut, Jean-Marie, Rivail, Jean-Louis, Greffe, Jean-Louis

Journal:

Journal of the Chemical Society Faraday Transactions 2

Year:

1976

Language:

english

File:

PDF, 763 KB

english, 1976

19

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

Xavier Assfeld, Nicolas Ferré, Jean-Louis Rivail

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2004

Language:

english

File:

PDF, 273 KB

english, 2004

20

Conformationally induced double degenerate uneven sulfuranes

Michel Loos, Jean-Louis Rivail, Árpád Kucsman, Imre G. Csizmadia

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1991

Language:

english

File:

PDF, 596 KB

english, 1991

21

Reaction of 2-bromo-2-alkenoic carbonyl compounds with amidines: Part 2. Theoretical (PM3) studies of the mechanism of heterocyclization into dihydroimidazole and pyrimidin-4-(3H)-one

Pascale Friant-Michel, Jean-Louis Rivail, Alain Marsura

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 660 KB

english, 1995

22

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

Antonio Monari, Thibaut Very, Jean-Louis Rivail, Xavier Assfeld

Journal:

Computational and Theoretical Chemistry

Year:

2012

Language:

english

File:

PDF, 768 KB

english, 2012

23

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

Antonczak, Serge, Monard, Gérald, Ruiz-López, Manuel F., Rivail, Jean-Louis

Journal:

Journal of the American Chemical Society

Year:

1998

Language:

english

File:

PDF, 238 KB

english, 1998

24

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

Rinaldi, Daniel, Bouchy, Alain, Rivail, Jean-Louis, Dillet, Valerie

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 342 KB

english, 2004

25

Quantum Modeling of Complex Molecular Systems || Computational Spectroscopy in Solution: Methods and Models for Investigating Complex Systems

Rivail, Jean-Louis, Ruiz-Lopez, Manuel, Assfeld, Xavier

Year:

2015

Language:

english

File:

PDF, 1.29 MB

english, 2015

26

Hydroxide Ion in Liquid Water: Structure, Energetics, and Proton Transfer Using a Mixed Discrete-Continuum ab Initio Model

Tunon, Inaki, Rinaldi, Daniel, Ruiz-Lopez, Manuel F., Rivail, Jean Louis

Journal:

Journal of Physical Chemistry

Year:

1995

Language:

english

File:

PDF, 2.43 MB

english, 1995

27

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

Serge Antonczak, Gérald Monard, Manuel Ruiz-López, Jean-Louis Rivail

Journal:

Journal of Molecular Modeling

Year:

2000

Language:

english

File:

PDF, 339 KB

english, 2000

28

Peptide models 4. Topological features of molecular mechanics and ab initio 2D-ramachandran maps: Conformational data for for-Gly-NH2, for-l-Ala-NH2, Ac-l-Ala-NHMe and for-l-Val-NH2

Michael A. McAllister, András Perczel, Pál Császár, Wladia Viviani, Jean-Louis Rivail, Imre G. Csizmadia

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 1.42 MB

english, 1993

29

Design and Synthesis of Specific Probes for Human 5-HT4 Receptor Dimerization Studies

Soulier, Jean-Louis, Russo, Olivier, Giner, Mireille, Rivail, Lucie, Berthouze, Magali, Ongeri, Sandrine, Maigret, Bernard, Fischmeister, Rodolphe, Lezoualc'h, Frank, Sicsic, Sames

Journal:

Journal of Medicinal Chemistry

Year:

2005

Language:

english

File:

PDF, 347 KB

english, 2005

30

Synthesis of Specific Bivalent Probes That Functionally Interact with 5-HT4 Receptor Dimers

Russo, Olivier, Berthouze, Magali, Giner, Mireille, Soulier, Jean-Louis, Rivail, Lucie, Sicsic, Sames, Lezoualc'h, Frank, Jockers, Ralf, Berque-Bestel, Isabelle

Journal:

Journal of Medicinal Chemistry

Year:

2007

Language:

english

File:

PDF, 376 KB

english, 2007

31

Peptide models. 3. Conformational potential energy hypersurface of formyl-L-valinamide

Viviani, Wladia, Rivail, Jean Louis, Perczel, Andras, Csizmadia, Imre G.

Journal:

Journal of the American Chemical Society

Year:

1993

Language:

english

File:

PDF, 1.30 MB

english, 1993

32

A quantum chemical approach to dielectric solvent effects in molecular liquids

Jean-Louis Rivail, Daniel Rinaldi

Journal:

Chemical Physics

Year:

1976

Language:

english

File:

PDF, 747 KB

english, 1976

33

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

Jacques Lalevée, Xavier Allonas, Jean Pierre Fouassier, Daniel Rinaldi, Manuel F. Ruiz Lopez, Jean Louis Rivail

Journal:

Chemical Physics Letters

Year:

2005

Language:

english

File:

PDF, 120 KB

english, 2005

34

Analyse de population dans les calculs LCAO: charges et moments atomiques

Daniel Rinaldi, Jean-Louis Rivail, Jean Barriol

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1971

File:

PDF, 373 KB

1971

35

Dielectric studies of non-electrolyte solutions. Part 1.?Electric permittivity and non-linear behaviour of mixtures of polar anisotropic molecules.

Thiebaut, Jean-Marie, Rivail, Jean-Louis, Barriol, Jean

Journal:

Journal of the Chemical Society Faraday Transactions 2

Year:

1972

Language:

english

File:

PDF, 821 KB

english, 1972

36

Intramolecular interactions andcispeptidic bonds

Pierre-François Loos, Xavier Assfeld, Jean-Louis Rivail

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2007

Language:

english

File:

PDF, 302 KB

english, 2007

37

A Quantum Chemical Approach to Reactions in Biomolecules

Nathalie Reuter, Michel Loos, Géerald Monard, Alain Cartier, Bernard Maigret, Jean-Louis Rivail

Journal:

Molecular Engineering

Year:

1997

Language:

english

File:

PDF, 394 KB

english, 1997

38

Solvent effects on molecular geometries and isomerization processes: a study of push-pull ethylenes in solution

Pappalardo, Rafael R., Sanchez Marcos, Enrique, Ruiz-Lopez, Manuel F., Rinaldi, Daniel, Rivail, Jean Louis

Journal:

Journal of the American Chemical Society

Year:

1993

Language:

english

File:

PDF, 1.09 MB

english, 1993

39

Proton Transfer in the Mono- and the Dihydrated Complexes of HF and HCl: An MP2/6-31+G ab Initio Study in the Self-Consistent Reaction Field Model of Solvation

Chipot, Christophe, Gorb, Leonid G., Rivail, Jean Louis

Journal:

Journal of Physical Chemistry

Year:

1994

Language:

english

File:

PDF, 832 KB

english, 1994

40

Dielectric studies of non-electrolyte solutions. Part 2.?Non-linear behaviour of associated liquids. Application to the study of pyridine?chloroform interactions

Rivail, Jean-Louis, Thiebaut, Jean-Marie

Journal:

Journal of the Chemical Society Faraday Transactions 2

Year:

1974

Language:

english

File:

PDF, 805 KB

english, 1974

41

NDDO fragment self-consistent field approximation for large electronic systems

György G. Ferenczy, Jean-Louis Rivail, Péter R. Surján, Gábor Náray-Szabó

Journal:

Journal of Computational Chemistry

Year:

1992

Language:

english

File:

PDF, 653 KB

english, 1992

42

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

Daniel Rinaldi, Alain Bouchy, Jean-Louis Rivail

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2006

Language:

english

File:

PDF, 119 KB

english, 2006

43

Computation of nuclear quadrupole coupling constants by semiempirical quantum chemical techniques

Manuel F. Ruiz Lopez, Daniel Rinaldi, Jean-Louis Rivail

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1983

Language:

english

File:

PDF, 807 KB

english, 1983

44

Reaction of 2-bromo 2-alkenoic carbonyl compounds with amidines: experimental and theoretical (PM3) studies of the mechanism of heterocyclisation into dihydroimidazole and pyrimidin-4(3H)-one

Friant, Pascale, Soula, Catherine, Rivail, Jean-Louis, Cartier, Alain, Marsura, Alain

Journal:

Journal of the Chemical Society Perkin Transactions 2

Year:

1993

Language:

english

File:

PDF, 426 KB

english, 1993

45

Foreword

Xavier Assfeld, Jean-Louis Rivail

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 98 KB

english, 2009

46

Modeling amino acid side chains. 1. Determination of net atomic charges from ab initio self-consistent-field molecular electrostatic properties

Chipot, Christophe, Maigret, Bernard, Rivail, Jean Louis, Scheraga, Harold A.

Journal:

Journal of Physical Chemistry

Year:

1992

Language:

english

File:

PDF, 991 KB

english, 1992

47

Dielectric behaviour of a molecular liquid mixture in the one-phase precritical region

Michelle Hollecker, José Goulon, Jean-Marie Thiebaut, Jean-Louis Rivail

Journal:

Chemical Physics

Year:

1975

Language:

english

File:

PDF, 478 KB

english, 1975

48

Peptide models. 1. Topology of selected peptide conformational potential energy surfaces (glycine and alanine derivatives)

Perczel, Andras, Angyan, Janos G., Kajtar, Marton, Viviani, Wladia, Rivail, Jean Louis, Marcoccia, John Frank, Csizmadia, Imre G.

Journal:

Journal of the American Chemical Society

Year:

1991

Language:

english

File:

PDF, 1.10 MB

english, 1991

49

Constitutionally Symmetric, Structurally Uneven Sulfuranes. A Theoretical Study

Loos, Michel, Rivail, Jean-Louis, Kucsman, Árpád, Csizmadia, Imre G.

Journal:

Phosphorus Sulfur and Silicon and the Related Elements

Year:

1993

Language:

english

File:

PDF, 115 KB

english, 1993

50

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

Nicolas Ferré, Xavier Assfeld, Jean-Louis Rivail

Journal:

Journal of Computational Chemistry

Year:

2002

Language:

english

File:

PDF, 215 KB

english, 2002

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