Jean-Philip Piquemal

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Louis LagardèreSorbonne UniversitéAdresse e-mail validée de sorbonne-universite.fr
Nohad GreshCNRSAdresse e-mail validée de lct.jussieu.fr
Pengyu RenDepartment of Biomedical Engineering, The University of Texas at AustinAdresse e-mail validée de mail.utexas.edu
G Andrés CisnerosUniversity of Texas at DallasAdresse e-mail validée de utdallas.edu
Julia Contreras-GarcíaCNRS & Sorbonne UniversitéAdresse e-mail validée de lct.jussieu.fr
Robin ChaudretSchrödingerAdresse e-mail validée de schrodinger.com
Jay PonderDepartment of Chemistry, Washington UniversityAdresse e-mail validée de dasher.wustl.edu
madayProfesseur de mathématiques appliquées, Université Pierre et Marie Curie, Laboratoire J.-L. LionsAdresse e-mail validée de ann.jussieu.fr
Olivier PARISELAdresse e-mail validée de lct.jussieu.fr
Thomas A DardenSenior Scientist OpenEye Cadence Molecular SciencesAdresse e-mail validée de eyesopen.com
Filippo LippariniDipartimento di Chimica e Chimica Industriale, Università di PisaAdresse e-mail validée de unipi.it
Benoit de CourcyUPMC Paris 6Adresse e-mail validée de lct.jussieu.fr
Chengwen LiuUniversity of Texas at AustinAdresse e-mail validée de utexas.edu
Benjamin StammUniversity of StuttgartAdresse e-mail validée de ians.uni-stuttgart.de
Michael J. SchniedersProfessor of Biomedical Engineering and Biochemistry, The University of IowaAdresse e-mail validée de uiowa.edu
Weitao YangPhilip Handler Professor, Department of Chemistry, Duke UniversityAdresse e-mail validée de duke.edu
daniele locoR&D Engineer, Qubit PharmaceuticalsAdresse e-mail validée de qubit-pharmaceuticals.com
Theo Jaffrelot InizanPostdoc, UC Berkeley & Lawrence Berkeley National LabAdresse e-mail validée de berkeley.edu
Benedetta MennucciDepartment of Chemistry, University of PisaAdresse e-mail validée de dcci.unipi.it
Roberto Álvarez BotoDonostia International Physics Center (DIPC)Adresse e-mail validée de ehu.eus

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Jean-Philip Piquemal

Distinguished Professor of Theoretical Chemistry, Sorbonne Université

Adresse e-mail validée de sorbonne-universite.fr - Page d'accueil

Theoretical Chemistry Quantum Chemistry Molecular Simulation Quantum Computing


Titre Trier par citations Trier par année Trier par titre	Citée par Citée par	Année
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	3456	2011
TINKER: Software tools for molecular design JW Ponder, P Ren, JP Piquemal Washington University, Saint Louis, MO/University of Texas at Austin …, 2004	1116*	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	539	2018
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	527	2019
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	491	2013
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	411	2007
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	356	2019
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	318	2018
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	246	2018
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	239	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	228	2006
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	224	2018
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	218	2020
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	186	2010
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	185	2016
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	179	2014
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	166	2020
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	163	2003
Interpretation of the reduced density gradient RA Boto, J Contreras-García, J Tierny, JP Piquemal Molecular Physics 114 (7-8), 1406-1414, 2016	160	2016
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	131	2017

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