Jean-Philip Piquemal
Jean-Philip Piquemal
Professor of Theoretical Chemistry, Sorbonne Université
Adresse e-mail validée de sorbonne-universite.fr - Page d'accueil
TitreCitée parAnnée
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
10712011
TINKER: Software tools for molecular design
JW Ponder, P Ren, JP Piquemal
Washington University, Saint Louis, MO/University of Texas at Austin …, 2004
1008*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
3072007
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
2302013
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
1972006
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
1732006
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
1312003
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
1292010
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
1052005
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
982007
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
942006
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
892007
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
882005
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
872014
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
842003
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
742012
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
742012
Gaussian multipole model (GMM)
DM Elking, GA Cisneros, JP Piquemal, TA Darden, LG Pedersen
Journal of chemical theory and computation 6 (1), 190-202, 2010
68*2010
Gas-phase folding of a two-residue model peptide chain: on the importance of an interplay between experiment and theory
E Gloaguen, B De Courcy, JP Piquemal, J Pilmé, O Parisel, R Pollet, ...
Journal of the American Chemical Society 132 (34), 11860-11863, 2010
652010
Advancing beyond charge analysis using the electronic localization function: Chemically intuitive distribution of electrostatic moments
J Pilmé, JP Piquemal
Journal of computational chemistry 29 (9), 1440-1449, 2008
622008
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