| 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 | 1753 | 2011 |
| TINKER: Software tools for molecular design JW Ponder, P Ren, JP Piquemal Washington University, Saint Louis, MO/University of Texas at Austin …, 2004 | 1035* | 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 | 345 | 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 | 316 | 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 | 218 | 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 | 195 | 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 | 154 | 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 | 151 | 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 | 130 | 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 | 118 | 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 | 112 | 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 | 107 | 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 | 107 | 2006 |
| 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 | 100 | 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 | 98 | 2007 |
| 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 | 97 | 2012 |
| 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 | 94 | 2019 |
| 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 | 92 | 2018 |
| 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 | 91 | 2019 |
| 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 | 89 | 2005 |
Nohad GreshCNRSVerified email at lct.jussieu.fr
