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Jean-Philip Piquemal
Jean-Philip Piquemal
Distinguished Professor of Theoretical Chemistry, Sorbonne Université
Bestätigte E-Mail-Adresse bei sorbonne-universite.fr - Startseite
Titel
Zitiert von
Zitiert von
Jahr
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
35142011
TINKER: Software tools for molecular design
JW Ponder, P Ren, JP Piquemal
Washington University, Saint Louis, MO/University of Texas at Austin …, 2004
1120*2004
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
5472018
Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields
D Bedrov, JP Piquemal, O Borodin, AD MacKerell Jr, B Roux, Schröder, ...
Chemical Reviews 119 (13), 7940-7995, 2019
5412019
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
4972013
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
4122007
Polarizable force fields for biomolecular simulations: Recent advances and applications
Z Jing, C Liu, S Cheng, R Qi, B Walker, JP Piquemal, P Ren
Annual Review of Biophysics 48, 371-394, 2019
3592019
Independent Gradient Model: a new approach for probing strong and weak interactions in molecules from wave function calculations
C Lefebvre, H Khartabil, JC Boisson, J Contreras-Garcia, JP Piquemal, ...
ChemPhysChem 19 (6), 724-735, 2018
3302018
AMOEBA Polarizable Atomic Multipole Force Field for Nucleic Acids
C Zhang, C Lu, Z Jing, C Wu, JP Piquemal, JW Ponder, P Ren
Journal of Chemical Theory and Computation 14 (4), 2084–2108, 2018
2492018
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), 2006
2392006
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
2282006
NCIPLOT4: fast, robust and quantitative analysis of noncovalent interactions .
R Boto, F Peccati, R Laplaza, C Quan, A Carbone, JP Piquemal, Y Maday, ...
Journal of Chemical Theory and Computation 16 (7), 4150–4158, 2020
2252020
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
2242018
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
1882016
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
1872010
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
1832014
A New Way for Probing Bond Strength
J Klein, H Khartabil, JC Boisson, J Contreras-Garcia, JP Piquemal, ...
J. Phys. Chem. A 124 (9), 1850–1860, 2020
1732020
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
1642003
Interpretation of the reduced density gradient
RA Boto, J Contreras-García, J Tierny, JP Piquemal
Molecular Physics 114 (7-8), 1406-1414, 2016
1602016
Revealing strong interactions with the reduced density gradient: a benchmark for covalent, ionic and charge-shift bonds
RA Boto, JP Piquemal, J Contreras-García
Theoretical Chemistry Accounts 136, 139, 2017
1332017
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