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1

Introduction to Classical Density Functional Theory by a Computational Experiment

Jeanmairet, Guillaume, Levy, Nicolas, Levesque, Maximilien, Borgis, Daniel

Journal:

Journal of Chemical Education

Année:

2014

Langue:

english

Fichier:

PDF, 1.37 MB

english, 2014

2

Proton conduction: Hopping along hydrogen bonds

Vuilleumier, Rodolphe, Borgis, Daniel

Journal:

Nature Chemistry

Année:

2012

Langue:

english

Fichier:

PDF, 194 KB

english, 2012

3

Density Functional Theory of Solvation and Its Relation to Implicit Solvent Models†

Ramirez, Rosa, Borgis, Daniel

Journal:

Journal of Physical Chemistry B

Année:

2005

Langue:

english

Fichier:

PDF, 200 KB

english, 2005

4

Computation of pair distribution functions and three-dimensional densities with a reduced variance principle

Borgis, Daniel, Assaraf, Roland, Rotenberg, Benjamin, Vuilleumier, Rodolphe

Journal:

Molecular Physics

Année:

2013

Langue:

english

Fichier:

PDF, 366 KB

english, 2013

5

Hydration of clays at the molecular scale: the promising perspective of classical density functional theory

Jeanmairet, Guillaume, Marry, Virginie, Levesque, Maximilien, Rotenberg, Benjamin, Borgis, Daniel

Journal:

Molecular Physics

Année:

2014

Langue:

english

Fichier:

PDF, 598 KB

english, 2014

6

[WORLD SCIENTIFIC Proceedings of the International School of Physics - LERICI, Villa Marigola (7 – 18 July 1997)] Classical and Quantum Dynamics in Condensed Phase Simulations - Modelling proton transfer in solution using non-additive valence-bond force fields

VUILLEUMIER, RODOLPHE, BORGIS, DANIEL

Langue:

english

Fichier:

PDF, 1.57 MB

english

7

An Extended Empirical Valence Bond Model for Describing Proton Mobility in Water

Vuilleumier, Rodolphe, Borgis, Daniel

Journal:

Israel Journal of Chemistry

Année:

1999

Langue:

english

Fichier:

PDF, 974 KB

english, 1999

8

Screened Coulombic Orientational Correlations in Dilute Aqueous Electrolytes

Belloni, Luc, Borgis, Daniel, Levesque, Maximilien

Journal:

The Journal of Physical Chemistry Letters

Année:

2018

Langue:

english

Fichier:

PDF, 753 KB

english, 2018

9

Nationwide Survey of Healthcare Services for Autism Spectrum Disorders (ASD) in Italy

Borgi, Marta, Ambrosio, Valentina, Cordella, Daniele, Chiarotti, Flavia, Venerosi, Aldina

Journal:

Advances in Neurodevelopmental Disorders

Année:

2019

Langue:

english

Fichier:

PDF, 663 KB

english, 2019

10

Computing three-dimensional densities from force densities improves statistical efficiency

Coles, Samuel W., Borgis, Daniel, Vuilleumier, Rodolphe, Rotenberg, Benjamin

Journal:

The Journal of Chemical Physics

Année:

2019

Langue:

english

Fichier:

PDF, 3.69 MB

english, 2019

11

A semi-implicit solvent model for the simulation of peptides and proteins

Nathalie Basdevant, Daniel Borgis, Tap Ha-Duong

Journal:

Journal of Computational Chemistry

Année:

2004

Langue:

english

Fichier:

PDF, 375 KB

english, 2004

12

Combining a polarizable force-field and a coarse-grained polarizable solvent model: Application to long dynamics simulations of bovine pancreatic trypsin inhibitor

Michel Masella, Daniel Borgis, Philippe Cuniasse

Journal:

Journal of Computational Chemistry

Année:

2008

Langue:

english

Fichier:

PDF, 946 KB

english, 2008

13

Combining a polarizable force-field and a coarse-grained polarizable solvent model. II. Accounting for hydrophobic effects

Michel Masella, Daniel Borgis, Philippe Cuniasse

Journal:

Journal of Computational Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 763 KB

english, 2011

14

A dynamical theory of nonadiabatic proton and hydrogen atom transfer reaction rates in solution

Daniel C. Borgis, Sangyoub Lee, James T. Hynes

Journal:

Chemical Physics Letters

Année:

1989

Langue:

english

Fichier:

PDF, 627 KB

english, 1989

15

Density functional theory applied to proton-transfer systems. A numerical test

Claude Mijoule, Zdzislaw Latajka, Daniel Borgis

Journal:

Chemical Physics Letters

Année:

1993

Langue:

english

Fichier:

PDF, 434 KB

english, 1993

16

Excited states of a hydrated electron and aqueous chloride by computer simulation

Daniel Borgis, Arnulf Staib

Journal:

Chemical Physics Letters

Année:

1994

Langue:

english

Fichier:

PDF, 860 KB

english, 1994

17

A semiempirical quantum polarization model for water

Daniel Borgis, Arnulf Staib

Journal:

Chemical Physics Letters

Année:

1995

Langue:

english

Fichier:

PDF, 496 KB

english, 1995

18

Dynamical theory of proton tunneling transfer rates in solution: general formulation

Daniel Borgis, James T. Hynes

Journal:

Chemical Physics

Année:

1993

Langue:

english

Fichier:

PDF, 2.13 MB

english, 1993

19

Direct correlation functions and the density functional theory of polar solvents

Rosa Ramirez, Michel Mareschal, Daniel Borgis

Journal:

Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 389 KB

english, 2005

20

A dielectric continuum model of solvation for complex solutes

Nicolas Levy, Daniel Borgis, Massimo Marchi

Journal:

Computer Physics Communications

Année:

2005

Langue:

english

Fichier:

PDF, 275 KB

english, 2005

21

Generating approximate Wigner distributions using Gaussian phase packets propagation in imaginary time

Dana Codruta Marinica, Marie-Pierre Gaigeot, Daniel Borgis

Journal:

Chemical Physics Letters

Année:

2006

Langue:

english

Fichier:

PDF, 170 KB

english, 2006

22

A polarizable coarse-grained water model for coarse-grained proteins simulations

Tap Ha-Duong, Nathalie Basdevant, Daniel Borgis

Journal:

Chemical Physics Letters

Année:

2009

Langue:

english

Fichier:

PDF, 185 KB

english, 2009

23

Classical density functional theory of solvation in molecular solvents: Angular grid implementation

Lionel Gendre, Rosa Ramirez, Daniel Borgis

Journal:

Chemical Physics Letters

Année:

2009

Langue:

english

Fichier:

PDF, 418 KB

english, 2009

24

A quantum multi-mode molecular dynamics approach to the vibrational spectroscopy of solvated hydrogen-bonded complexes

Arnulf Staib, Daniel Borgis

Journal:

Chemical Physics Letters

Année:

1997

Langue:

english

Fichier:

PDF, 680 KB

english, 1997

25

An extended empirical valence bond model for describing proton transfer in H+(H2O)n clusters and liquid water

Rodolphe Vuilleumier, Daniel Borgis

Journal:

Chemical Physics Letters

Année:

1998

Langue:

english

Fichier:

PDF, 144 KB

english, 1998

26

Molecular dynamics of an excess proton in water using a non-additive valence bond force field

Rodolphe Vuilleumier, Daniel Borgis

Journal:

Journal of Molecular Structure

Année:

1997

Langue:

english

Fichier:

PDF, 1.10 MB

english, 1997

27

A class of collision processes with memory and application to simple chemical reactions in a solvent

Daniel Borgis, Bernard Gaveau, Michel Moreau

Journal:

Journal of Statistical Physics

Année:

1986

Langue:

english

Fichier:

PDF, 924 KB

english, 1986

28

Scalar fundamental measure theory for hard spheres in three dimensions: Application to hydrophobic solvation

Levesque, Maximilien, Vuilleumier, Rodolphe, Borgis, Daniel

Journal:

The Journal of Chemical Physics

Année:

2012

Langue:

english

Fichier:

PDF, 774 KB

english, 2012

29

Proton transfer in hydrogen-bonded acid–base complexes in polar solvents

Staib, Arnulf, Borgis, Daniel, Hynes, James T.

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 721 KB

english, 1995

30

A Coarse-Grained Protein−Protein Potential Derived from an All-Atom Force Field

Basdevant, Nathalie, Borgis, Daniel, Ha-Duong, Tap

Journal:

Journal of Physical Chemistry B

Année:

2007

Langue:

english

Fichier:

PDF, 360 KB

english, 2007

31

Molecular Density Functional Theory of Water

Jeanmairet, Guillaume, Levesque, Maximilien, Vuilleumier, Rodolphe, Borgis, Daniel

Journal:

The Journal of Physical Chemistry Letters

Année:

2013

Langue:

english

Fichier:

PDF, 817 KB

english, 2013

32

A multiscale coarse-grained polarizable solvent model for handling long tail bulk electrostatics

Masella, Michel, Borgis, Daniel, Cuniasse, Philippe

Journal:

Journal of Computational Chemistry

Année:

2013

Langue:

english

Fichier:

PDF, 928 KB

english, 2013

33

Molecular density functional theory of solvation: From polar solvents to water

Zhao, Shuangliang, Ramirez, Rosa, Vuilleumier, Rodolphe, Borgis, Daniel

Journal:

The Journal of Chemical Physics

Année:

2011

Langue:

english

Fichier:

PDF, 881 KB

english, 2011

34

Transport and spectroscopy of the hydrated proton: A molecular dynamics study

Vuilleumier, Rodolphe, Borgis, Daniel

Journal:

The Journal of Chemical Physics

Année:

1999

Langue:

english

Fichier:

PDF, 529 KB

english, 1999

35

Computing Wigner distributions and time correlation functions using the quantum thermal bath method: application to proton transfer spectroscopy

Basire, Marie, Borgis, Daniel, Vuilleumier, Rodolphe

Journal:

Physical Chemistry Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 2.95 MB

english, 2013

36

Molecular density functional theory of water describing hydrophobicity at short and long length scales

Jeanmairet, Guillaume, Levesque, Maximilien, Borgis, Daniel

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 834 KB

english, 2013

37

Molecular-dynamics simulation for a model nonadiabatic proton transfer reaction in solution

Borgis, Daniel, Hynes, James T.

Journal:

The Journal of Chemical Physics

Année:

1991

Langue:

english

Fichier:

PDF, 1.01 MB

english, 1991

38

Solvation of complex surfaces via molecular density functional theory

Levesque, Maximilien, Marry, Virginie, Rotenberg, Benjamin, Jeanmairet, Guillaume, Vuilleumier, Rodolphe, Borgis, Daniel

Journal:

The Journal of Chemical Physics

Année:

2012

Langue:

english

Fichier:

PDF, 1.09 MB

english, 2012

39

Fast Computation of Solvation Free Energies with Molecular Density Functional Theory: Thermodynamic-Ensemble Partial Molar Volume Corrections

Sergiievskyi, Volodymyr P., Jeanmairet, Guillaume, Levesque, Maximilien, Borgis, Daniel

Journal:

The Journal of Physical Chemistry Letters

Année:

2014

Langue:

english

Fichier:

PDF, 966 KB

english, 2014

40

Quantum Dynamics of an Excess Proton in Water Using an Extended Empirical Valence-Bond Hamiltonian

Vuilleumier, Rodolphe, Borgis, Daniel

Journal:

Journal of Physical Chemistry B

Année:

1998

Langue:

english

Fichier:

PDF, 55 KB

english, 1998

41

Particle-Based Implicit Solvent Model for Biosimulations: Application to Proteins and Nucleic Acids Hydration

Basdevant, Nathalie, Ha-Duong, Tap, Borgis, Daniel

Journal:

Journal of Chemical Theory and Computation

Année:

2006

Langue:

english

Fichier:

PDF, 279 KB

english, 2006

42

Extension of Marcus Picture for Electron Transfer Reactions with Large Solvation Changes

Vuilleumier, Rodolphe, Tay, Kafui A., Jeanmairet, Guillaume, Borgis, Daniel, Boutin, Anne

Journal:

Journal of the American Chemical Society

Année:

2012

Langue:

english

Fichier:

PDF, 1.05 MB

english, 2012

43

Modeling Protein–Protein Recognition in Solution Using the Coarse-Grained Force Field SCORPION

Basdevant, Nathalie, Borgis, Daniel, Ha-Duong, Tap

Journal:

Journal of Chemical Theory and Computation

Année:

2013

Langue:

english

Fichier:

PDF, 2.06 MB

english, 2013

44

Molecular Density Functional Theory: Application to Solvation and Electron-Transfer Thermodynamics in Polar Solvents

Borgis, Daniel, Gendre, Lionel, Ramirez, Rosa

Journal:

Journal of Physical Chemistry B

Année:

2012

Langue:

english

Fichier:

PDF, 3.11 MB

english, 2012

45

Coarse-Graining the Accessible Surface and the Electrostatics of Proteins for Protein−Protein Interactions

Pizzitutti, Francesco, Marchi, Massimo, Borgis, Daniel

Journal:

Journal of Chemical Theory and Computation

Année:

2007

Langue:

english

Fichier:

PDF, 314 KB

english, 2007

46

Dielectric constant of a highly polarizable atomic fluid: the clausius–mossotti versus the onsager relation

Basdevant, Nathalie, Haduong, Tap, Borgis *, Daniel

Journal:

Molecular Physics

Année:

2004

Langue:

english

Fichier:

PDF, 221 KB

english, 2004

47

Reaction pathways in the photodetachment of an electron from aqueous chloride: A quantum molecular dynamics study

Staib, Arnulf, Borgis, Daniel

Journal:

The Journal of Chemical Physics

Année:

1996

Langue:

english

Fichier:

PDF, 530 KB

english, 1996

48

Molecular dynamics simulation of an excess charge in water using mobile Gaussian orbitals

Staib, Arnulf, Borgis, Daniel

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 613 KB

english, 1995

49

Accurate evaluation of the angular-dependent direct correlation function of water

Zhao, Shuangliang, Liu, Honglai, Ramirez, Rosa, Borgis, Daniel

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 1.88 MB

english, 2013

50

Analytical investigations of an electron–water molecule pseudopotential. I. Exact calculations on a model system

Turi, László, Gaigeot, Marie-Pierre, Levy, Nicolas, Borgis, Daniel

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 445 KB

english, 2001