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    • Plusieurs versions

    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
    Accounts of chemical research, 19 February 2013, Vol.46(2), pp.596-603 [Revue évaluée par les pairs]

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    Eléments de chimie quantique à l'usage des chimistes

    Rivail, Jean-Louis
    Paris : InterEditions ; Ed. du CNRS
    1994
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    Titre: Eléments de chimie quantique à l'usage des chimistes / Jean-Louis Rivail
    Auteur: Rivail, Jean-Louis
    Edition: 2e éd.
    Editeur: Paris : InterEditions ; Ed. du CNRS
    Date: 1994
    Collation: XIX, 435 p. : ill. ; 23 cm
    Collection: Savoirs actuels
    Documents dans cette collection: Savoirs actuels
    Sujet RERO: Chimie quantique
    Classification: LC QD462
    Identifiant: 2729605304 (ISBN); 2271052416 (ISBN); http://catalogue.bnf.fr/ark:/12148/cb35714693x (URN)
    No RERO: 2197881
    Permalien:
    http://data.rero.ch/01-2197881/html?view=FR_V1

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

    Monari, Antonio, Very, Thibaut, Rivail, Jean-Louis, Assfeld, Xavier
    Computational and theoretical chemistry, 15 June 2012, Vol.990, pp.119-125 [Revue évaluée par les pairs]

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

    Monari, Antonio, Very, Thibaut, Rivail, Jean-Louis, Assfeld, Xavier
    Theoretical Chemistry Accounts, 2012, Vol.131(5), pp.1-9 [Revue évaluée par les pairs]

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    Iterative stochastic subspace self-consistent field method

    Loos, Pierre-François, Rivail, Jean-Louis, Assfeld, Xavier
    Journal of molecular modeling, June 2017, Vol.23(6), pp.173 [Revue évaluée par les pairs]

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    Iterative stochastic subspace self-consistent field method

    Loos, Pierre-François, Rivail, Jean-Louis, Assfeld, Xavier
    Cornell University
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    Titre: Iterative stochastic subspace self-consistent field method
    Auteur: Loos, Pierre-François; Rivail, Jean-Louis; Assfeld, Xavier
    Sujet: Physics - Chemical Physics ; Condensed Matter - Other Condensed Matter ; Condensed Matter - Strongly Correlated Electrons
    Description: We propose a new self-consistent field (SCF) algorithm based on an iterative, partially stochastic \textit{``Divide \& Conquer''}-type approach. This new SCF algorithm is a simple variant of the usual SCF procedure and can be easily implemented in parallel. A detailed description of the algorithm is reported. We illustrate this new method on one-dimensional hydrogen chains and three-dimensional hydrogen clusters. Comment: 7 pages, 5 figures and 1 table
    Identifiant: 1310.1146 (ARXIV ID)

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    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
    The Journal of Chemical Physics, 01 February 2004, Vol.120(5), pp.2343-2350 [Revue évaluée par les pairs]

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

    Assfeld, Xavier, Rivail, Jean-Louis
    Chemical physics letters, 1996, Vol.263(1), pp.100-106 [Revue évaluée par les pairs]

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

    Antonczak, Serge, Monard, Gérald, Ruiz-López, Manuel F, Rivail, Jean-Louis
    Journal of the American Chemical Society, 02 September 1998, Vol.120(34), pp.8825-8833 [Revue évaluée par les pairs]

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    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
    The Journal of Chemical Physics, 15 June 1996, Vol.104(23), pp.9437-9444 [Revue évaluée par les pairs]
    © 1996 American Institute of Physics (AIP)
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    Titre: Analytical energy derivatives for a realistic continuum model of solvation: Application to the analysis of solvent effects on reaction paths
    Auteur: Dillet, Valérie; Rinaldi, Daniel; Bertrán, Juan; Rivail, Jean‐Louis
    Description: Analytical expressions for the first and second derivatives of the Hartree–Fock energy have been derived in case of a solvated system simulated by a multipolar charge distribution embedded in a cavity of arbitrary shape and a solvent represented by a dielectric continuum. A computer code has been written on these bases. It allows geometry optimizations and more generally the determination of the critical points of the potential energy surface for a molecular system interacting with a solvent as easily as in the case of an isolated molecule. The use of this code is illustrated by the computation of the main features of the reaction path of a Menshutkin‐type reaction in various solvents. The results compare pretty well with those obtained by a full Monte Carlo simulation of the solvent by Gao. This agreement supports the idea that solvents, including water, can be safely modeled by a continuum. The advantage of such models rests in the fact that they allow refined computations on the solute at a minimum computational expense.
    Fait partie de: The Journal of Chemical Physics, 15 June 1996, Vol.104(23), pp.9437-9444
    Identifiant: 0021-9606 (ISSN); 1089-7690 (E-ISSN); 10.1063/1.471688 (DOI)