Jean-Philip Piquemal
Jean-Philip Piquemal
Professor of Theoretical Chemistry, Sorbonne Université, Paris
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NCIPLOT: A Program for Plotting Noncovalent Interaction Regions
J Contreras-García, ER Johnson, S Keinan, R Chaudret, JP Piquemal, ...
Journal of Chemical Theory and Computation 7 (3), 625-632, 2011
TINKER: Software tools for molecular design
JW Ponder, P Ren, JP Piquemal
Washington University, Saint Louis, MO/University of Texas at Austin …, 2004
Anisotropic, polarizable molecular mechanics studies of inter-and intramolecular interactions and ligand-macromolecule complexes. a bottom-up strategy
N Gresh, GA Cisneros, TA Darden, JP Piquemal
Journal of chemical theory and computation 3 (6), 1960-1986, 2007
Are bond critical points really critical for hydrogen bonding?
JR Lane, J Contreras-Garcia, JP Piquemal, BJ Miller, HG Kjaergaar
Journal of Chemical Theory and Computation 9 (8), 3263–3266, 2013
Towards accurate solvation dynamics of divalent cations in water using the polarizable amoeba force field: From energetics to structure
JP Piquemal, L Perera, GA Cisneros, P Ren, LG Pedersen, TA Darden
The Journal of chemical physics 125 (5), 054511, 2006
Towards a force field based on density fitting
JP Piquemal, GA Cisneros, P Reinhardt, N Gresh, TA Darden
The Journal of chemical physics 124, 104101, 2006
Polarizable molecular dynamics simulation of Zn (II) in water using the AMOEBA force field
JC Wu, JP Piquemal, R Chaudret, P Reinhardt, P Ren
Journal of chemical theory and computation 6 (7), 2059-2070, 2010
Improved formulas for the calculation of the electrostatic contribution to the intermolecular interaction energy from multipolar expansion of the electronic distribution
JP Piquemal, N Gresh, C Giessner-Prettre
The Journal of Physical Chemistry A 107 (48), 10353-10359, 2003
Tinker 8: Software Tools for Molecular Design
JA Rackers, Z Wang, C Lu, ML Laury, L Lagardère, MJ Schnieders, ...
J. Chem. Theory. Comput. 14 (10), 5273–5289, 2018
Unravelling Non Covalent Interactions within Flexible Biomolecules: from electron density topology to gas phase spectroscopy
R Chaudret, B de Courcy, J Contreras-Garcia, E Gloaguen, ...
Phys. Chem. Chem. Phys. 16, 9876-9891, 2014
A CSOV study of the difference between HF and DFT intermolecular interaction energy values: The importance of the charge transfer contribution
JP Piquemal, A Marquez, O Parisel, C Giessner–Prettre
Journal of computational chemistry 26 (10), 1052-1062, 2005
Toward a separate reproduction of the contributions to the Hartree− Fock and DFT intermolecular interaction energies by polarizable molecular mechanics with the SIBFA potential
JP Piquemal, H Chevreau, N Gresh
Journal of Chemical Theory and Computation 3 (3), 824-837, 2007
Generalization of the Gaussian electrostatic model: Extension to arbitrary angular momentum, distributed multipoles, and speedup with reciprocal space methods
GA Cisneros, JP Piquemal, TA Darden
The Journal of chemical physics 125 (18), 184101, 2006
Modeling structural coordination and ligand binding in zinc proteins with a polarizable potential
J Zhang, W Yang, JP Piquemal, P Ren
Journal of chemical theory and computation 8 (4), 1314-1324, 2012
A QM/MM approach using the AMOEBA polarizable embedding: from ground state energies to electronic excitations
D Loco, E Polack, S Caprasecca, L Lagardère, F Lipparini, JP Piquemal, ...
Journal of Chemical Theory and Computation 12 (8), 3654–3661, 2016
Key role of the polarization anisotropy of water in modeling classical polarizable force fields
JP Piquemal, R Chelli, P Procacci, N Gresh
The Journal of Physical Chemistry A 111 (33), 8170-8176, 2007
Inclusion of the ligand field contribution in a polarizable molecular mechanics: SIBFA‐LF
JP Piquemal, B Williams‐Hubbard, N Fey, RJ Deeth, N Gresh, ...
Journal of computational chemistry 24 (16), 1963-1970, 2003
Coupling quantum interpretative techniques: another look at chemical mechanisms in organic reactions
N Gillet, R Chaudret, J Contreras-García, W Yang, B Silvi, JP Piquemal
Journal of Chemical Theory and Computation 8 (11), 3993–3997, 2012
Representation of Zn (II) complexes in polarizable molecular mechanics. Further refinements of the electrostatic and short‐range contributions. Comparisons with parallel ab …
N Gresh, JP Piquemal, M Krauss
Journal of computational chemistry 26 (11), 1113-1130, 2005
Tinker-HP: a Massively Parallel Molecular Dynamics Package for Multiscale Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields
L Lagardère, LH Jolly, F Lipparini, F Aviat, Stamm, ZF Jing, M Harger, ...
Chemical Science 9, 956-972, 2018
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