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Daniel Borgis
Daniel Borgis
Directeur de Recherche au CNRS
Adresse e-mail validée de ens.fr
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Molecular‐dynamics simulation for a model nonadiabatic proton transfer reaction in solution
D Borgis, JT Hynes
The Journal of chemical physics 94 (5), 3619-3628, 1991
4041991
Classical and quantum dynamics in condensed phase simulations: Proceedings of the International School of Physics
BJ Berne, G Ciccotti, DF Coker
World Scientific, 1998
3151998
Transport and spectroscopy of the hydrated proton: a molecular dynamics study
R Vuilleumier, D Borgis
The Journal of chemical physics 111 (9), 4251-4266, 1999
3041999
Dynamical theory of proton tunneling transfer rates in solution: general formulation
D Borgis, JT Hynes
Chemical physics 170 (3), 315-346, 1993
2941993
A dynamical theory of nonadiabatic proton and hydrogen atom transfer reaction rates in solution
DC Borgis, S Lee, JT Hynes
Chemical physics letters 162 (1-2), 19-26, 1989
2941989
Curve crossing formulation for proton transfer reactions in solution
D Borgis, JT Hynes
The Journal of Physical Chemistry 100 (4), 1118-1128, 1996
2801996
Proton transfer in hydrogen‐bonded acid–base complexes in polar solvents
A Staib, D Borgis, JT Hynes
The Journal of chemical physics 102 (6), 2487-2505, 1995
2491995
Molecular dynamics simulation of an excess charge in water using mobile Gaussian orbitals
A Staib, D Borgis
The Journal of chemical physics 103 (7), 2642-2655, 1995
2361995
An extended empirical valence bond model for describing proton transfer in H+ (H2O) n clusters and liquid water
R Vuilleumier, D Borgis
Chemical physics letters 284 (1-2), 71-77, 1998
2131998
A quantum molecular‐dynamics study of proton‐transfer reactions along asymmetrical H bonds in solution
H Azzouz, D Borgis
The Journal of chemical physics 98 (9), 7361-7374, 1993
2061993
An adiabatic dynamical simulation study of the Zundel polarization of strongly H‐bonded complexes in solution
D Borgis, G Tarjus, H Azzouz
The Journal of chemical physics 97 (2), 1390-1400, 1992
1921992
Quantum dynamics of an excess proton in water using an extended empirical valence-bond Hamiltonian
R Vuilleumier, D Borgis
The Journal of Physical Chemistry B 102 (22), 4261-4264, 1998
1831998
Analytical investigations of an electron–water molecule pseudopotential. II. Development of a new pair potential and molecular dynamics simulations
L Turi, D Borgis
The Journal of chemical physics 117 (13), 6186-6195, 2002
1662002
Infrared Spectroscopy of N-Methylacetamide Revisited by ab Initio Molecular Dynamics Simulations
MP Gaigeot, R Vuilleumier, M Sprik, D Borgis
Journal of chemical theory and computation 1 (5), 772-789, 2005
1622005
Reaction pathways in the photodetachment of an electron from aqueous chloride: A quantum molecular dynamics study
A Staib, D Borgis
The Journal of chemical physics 104 (22), 9027-9039, 1996
1261996
Solvent-induced proton transfer in strongly hydrogen-bonded complexes: an adiabatic dynamical simulation study
D Borgis, G Tarjus, H Azzouz
The Journal of Physical Chemistry 96 (8), 3188-3191, 1992
1261992
Extracting effective normal modes from equilibrium dynamics at finite temperature
M Martinez, MP Gaigeot, D Borgis, R Vuilleumier
The Journal of chemical physics 125 (14), 144106, 2006
1182006
Density functional theory applied to proton-transfer systems. A numerical test
C Mijoule, Z Latajka, D Borgis
Chemical physics letters 208 (5-6), 364-368, 1993
1111993
A coarse-grained protein− protein potential derived from an all-atom force field
N Basdevant, D Borgis, T Ha-Duong
The Journal of Physical Chemistry B 111 (31), 9390-9399, 2007
1092007
Molecular density functional theory of solvation: From polar solvents to water
S Zhao, R Ramirez, R Vuilleumier, D Borgis
The Journal of chemical physics 134 (19), 194102, 2011
1062011
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