Jean Louis Rivail: search on Z-Library

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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

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

3

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

4

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

5

Hybrid Quantum Mechanical/Molecular Mechanical Methods

Jean-Louis Rivail

Journal:

Year:

2004

File:

PDF, 49 KB

2004

6

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

7

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

Daniel Rinaldi, Jean-Louis Rivail, Noureddine Rguini

Journal:

Journal of Computational Chemistry

Year:

1992

Language:

english

File:

PDF, 506 KB

english, 1992

8

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

9

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

Vincent Théry, Daniel Rinaldi, Jean-Louis Rivail, Bernard Maigret, György G. Ferenczy

Journal:

Journal of Computational Chemistry

Year:

1994

Language:

english

File:

PDF, 1.04 MB

english, 1994

10

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

11

Influence of dispersion forces on the electronic structure of a solvated molecule

Daniel Rinaldi, Benedito J. Costa Cabral, Jean-Louis Rivail

Journal:

Chemical Physics Letters

Year:

1986

Language:

english

File:

PDF, 405 KB

english, 1986

12

Intramolecular electron correlation in the self-consistent reaction field model of solvation. A MP2/6-31G** ab initio study of the NH3HCl complex

Christophe Chipot, Daniel Rinaldi, Jean-Louis Rivail

Journal:

Chemical Physics Letters

Year:

1992

Language:

english

File:

PDF, 306 KB

english, 1992

13

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

14

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

Year:

1982

Language:

english

File:

PDF, 848 KB

english, 1982

15

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

16

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

17

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

18

Molecular quantum mechanics to biodynamics: Essential connections

Michael E. Colvin, Christopher J. Cramer, Clifford E. Dykstra, Jan H. Jensen, Samuel Krimm, Jean-Louis Rivail, Ajit J. Thakkar, Manuel Yáñez

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2006

Language:

english

File:

PDF, 211 KB

english, 2006

19

Foreword

Xavier Assfeld, Jean-Louis Rivail

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 98 KB

english, 2009

20

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

Xavier Assfeld, Jean-Louis Rivail

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 448 KB

english, 1996

21

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

22

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

23

Foreword

Jean-Louis Rivail

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 22 KB

english, 2001

24

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

Gregory A. Chass, Michelle A. Sahai, Jacqueline M. S. Law, Sandor Lovas, Ödön Farkas, Andras Perczel, Jean-Louis Rivail, Imre G. Csizmadia

Journal:

International Journal of Quantum Chemistry

Year:

2002

Language:

english

File:

PDF, 493 KB

english, 2002

25

Calcul théorique des polarisabilités électroniques moléculaires. Comparaison des différentes méthodes

Daniel Rinaldi, Jean -Louis Rivail

Journal:

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

Year:

1974

File:

PDF, 442 KB

1974

26

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

27

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

28

Peptide models II. Intramolecular interactions and stable conformations of glycine, alanine, and valine peptide analogues

Wladia Viviani, Jean-Louis Rivail, Imre G. Csizmadia

Journal:

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

Year:

1993

Language:

english

File:

PDF, 498 KB

english, 1993

29

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

30

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

31

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

32

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

33

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

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

Journal:

Journal of Molecular Modeling

Year:

1997

Language:

english

File:

PDF, 119 KB

english, 1997

34

New insights into the human 5-HT4 receptor binding site: exploration of a hydrophobic pocket

Lucie Rivail, Mireille Giner, Monique Gastineau, Magali Berthouze, Jean-Louis Soulier, Rodolphe Fischmeister, Frank Lezoualc'h, Bernard Maigret, Sames Sicsic, Isabelle Berque-Bestel

Journal:

British Journal of Pharmacology

Year:

2004

Language:

english

File:

PDF, 405 KB

english, 2004

35

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

36

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

37

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

38

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

39

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

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

Journal:

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

Year:

2012

Language:

english

File:

PDF, 492 KB

english, 2012

40

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

41

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

42

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

43

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

44

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

45

Foreword

Jean-Louis Rivail

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 94 KB

english, 1998

46

Breaking and making of the S–S linkage via nucleophilic substitution.: An ab initio study

Pál Császár, Imre G. Csizmadia, Wladia Viviani, Michel Loos, Jean-Louis Rivail, András Perczel

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 402 KB

english, 1998

47

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

48

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

49

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

50

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

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