Skip to Main content



Social networks

Researcher identifiers

Export Publications

Export the displayed publications:
Number of documents


CV of Jean-Philip Piquemal

Jean-Philip Piquemal

Sorbonne Université (SU), Laboratoire de Chimie Théorique, UMR 7616 CNRS, 

Tour 12-13, 4ème étage, 4 place Jussieu, 75252 Paris Cedex, France.

Tel:(+33) 144272504 ; FAX: (+33)144274117 ; 

 E-mail : jean-philip.piquemal (at) ;  Homepage: 

Twitter: @jppiquem (personal); @jppiqresearch (research team)


(last update: 07/2022)

Research Interests: 

  • Theoretical and Quantum Chemistry
  • Computational Biophysics and Drug Discovery
  • High Performance Computing and Quantum Computing


Present Position

- Distinguished Professor (EXceptional class, PREX1) of Theoretical Chemistry, Sorbonne Université (Paris, France);

- Director of the Laboratoire de Chimie Théorique, UMR 7616 Sorbonne Université & CNRS, Department of Chemistry;

- Principal Investigator, EMC2 (Extreme-scale Mathematically-based Computational Chemistry)  ERC SyG project; 

- Research Adjunct Professor, Department of Biomedical Engineering, The University of Texas at Austin (USA);

- Member of the PRACE Steering Commitee (Partnership for Advanced Computing in Europe).

- Editor, Results in Chemistry (Elsevier).


See Updated List/Full Publication Metrics on Google Scholar:

or Researcher ID: or visit my webpage :

Professional Background 

  • 2020-present   : Member of the PRACE Steering Commitee (Partnership for Advanced Computing in Europe).
  • 2019-present   : Distinguished Professor (Exceptional class, PREX-1), CNU section 31, SU.
  • 2019-present   : Director Laboratoire de Chimie Théorique (LCT), Department of Chemistry, SU & CNRS
  • 2019-present   : Team leader: Extreme-scale Mathematically-based Computational Chemistry (EMC2), LCT, SU/CNRS.
  • 2019-present   : PI of the EMC2 ERC Synergy project (2019-2025) 
  • 2015-present   : Research Adjunct Professor, Department of Biomedical Engineering, The University of Texas at Austin (USA).
  • 2016-2021       : Junior Member of the Institut Universitaire de France (research chair)
  • 2016-2019       : Full Professor, first class (CNU section 31), SU.
  • 2012-2019       : Team leader of the MC2 interdisciplinary project team at ISCD (Institute for Computations and data), SU.
  • 2012-2018       : Director of the Institut Parisien de Chimie Physique et Théorique (IP2CT), FR 2622, SU & CNRS.
  • 2012-2018       : Team leader: research axis of LCT: «From quantum interpretative techniques to multiscale modeling». 
  • 2011-2016       : Full Professor (second class), UPMC.
  • 2009-2011       : Maître de Conférences - HDR (Associate Professor), UPMC (Research Habilitation (HDR), september 2009).  
  • 2006-2009       : Maître de Conférences (Assistant Professor), UPMC.
  • 2004-2006       : NIH Postdoctoral Visiting Fellow, NIEHS, Research Triangle Park, NC, USA (group of Thomas Darden).


  • 2011                : Research Habilitation (HDR) in Theoretical Chemistry, UPMC.
  • 2001-2004       : Ph.D. Thesis (allocataire-moniteur) in Theoretical Chemistry, UPMC. [Academic Genealogy]
  • 2000-2001       : Diplôme d’Etude Approfondie (DEA) in Computational and Theoretical Chemistry (DEA National CIT), UPMC.
  • 1999-2000       : Master degree (Maîtrise) in Chemistry (major: Physical Chemistry), UPEC.

Affiliations: SU= Sorbonne Université; UPMC= Université Pierre et Marie Curie (Paris 6); NIEHS= National Institute of Environmental Health Sciences; UPEC = Université Paris-Est Créteil (Paris 12); CNRS= Centre National de la Recherche Scientifique


Theoretical Chemistry (Quantum chemistry and Molecular Simulation), Physical Chemistry, Machine Learning, Computer Science and Programming.

Selected Honors & Awards 


     Industry & Innovation (as Qubit Pharmaceuticals' CSO)

Editorial Activites 


Scientific Societies Memberships

  • Société Chimique de France (SFC)
  • Royal Society of Chemistry (RSC)
  • American Chemical Society (ACS)
  • Biophysical Society
  • Association for Computing Machinery (ACM)
  • Sigma Xi



Journal articles21 documents

  • Olivier Adjoua, Louis Lagardère, Luc-Henri Jolly, Arnaud Durocher, Thibaut Véry, et al.. Tinker-HP: Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields Using GPUs and Multi-GPU Systems. Journal of Chemical Theory and Computation, American Chemical Society, 2021, 17 (4), pp.2034-2053. ⟨10.1021/acs.jctc.0c01164⟩. ⟨hal-03179730⟩
  • Daniele Loco, Louis Lagardère, G. Andrés Cisneros, Giovanni Scalmani, Michael Frisch, et al.. Towards Large Scale Hybrid QM/MM Dynamics of Complex Systems with Advanced Point Dipole Polarizable Embeddings. Chemical Science , The Royal Society of Chemistry, 2019, ⟨10.1039/C9SC01745C⟩. ⟨hal-02152908⟩
  • Louis Lagardère, Félix Aviat, Jean-Philip Piquemal. Pushing the limits of Multiple-Timestep Strategies for Polarizable Point Dipole Molecular Dynamics. Journal of Physical Chemistry Letters, American Chemical Society, 2019, 10 (10), pp.2593−2599. ⟨10.1021/acs.jpclett.9b00901⟩. ⟨hal-02119888⟩
  • Frederic Célerse, Louis Lagardère, Etienne Derat, Jean-Philip Piquemal. Massively parallel implementation of Steered Molecular Dynamics in Tinker-HP: comparisons of polarizable and non-polarizable simulations of realistic systems. Journal of Chemical Theory and Computation, American Chemical Society, 2019, 15 (6), pp.3694-3709. ⟨10.1021/acs.jctc.9b00199⟩. ⟨hal-02122209⟩
  • Benjamin Stamm, Louis Lagardère, Giovanni Scalmani, Paolo Gatto, Eric Cancès, et al.. How to make continuum solvation incredibly fast in a few simple steps: a practical guide to the domain decomposition paradigm for the Conductor-like Screening Model Continuum Solvation, Linear Scaling, Domain Decomposition. International Journal of Quantum Chemistry, Wiley, 2019, 119, pp.e25669. ⟨10.1002/qua.25669⟩. ⟨hal-01793770⟩
  • Luc-Henri Jolly, Alejandro Duran, Louis Lagardère, Jay W. Ponder, Pengyu Ren, et al.. Raising the Performance of the Tinker-HP Molecular Modeling Package [Article v1.0]. Living Journal of Computational Molecular Science, University of Colorado Boulder, 2019, 1 (2), ⟨10.33011/livecoms.1.2.10409⟩. ⟨hal-02147771v2⟩
  • Benjamin Stamm, Louis Lagardere, Etienne Polack, Yvon Maday, Jean-Philip Piquemal. A coherent derivation of the Ewald summation for arbitrary orders of multipoles: The self-terms. Journal of Chemical Physics, American Institute of Physics, 2018, 149 (12), pp.124103. ⟨10.1063/1.5044541⟩. ⟨hal-01897263⟩
  • Louis Lagardère, Luc-Henri Jolly, Filippo Lipparini, Félix Aviat, Benjamin Stamm, et al.. Tinker-HP: a Massively Parallel Molecular Dynamics Package for Multiscale Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields. Chemical Science , The Royal Society of Chemistry, 2018, 9, pp.956-972 ⟨10.1039/C7SC04531J⟩. ⟨hal-01648245v3⟩
  • Joshua A Rackers, Zhi Wang, Chao Lu, Marie L Laury, Louis Lagardere, et al.. Tinker 8: Software Tools for Molecular Design. Journal of Chemical Theory and Computation, American Chemical Society, 2018, 14 (10), pp.5273-5289. ⟨10.1021/acs.jctc.8b00529⟩. ⟨hal-01820747⟩
  • Félix Aviat, Antoine Levitt, Benjamin Stamm, Yvon Maday, Pengyu Ren, et al.. Truncated Conjugate Gradient (TCG): an optimal strategy for the analytical evaluation of the many-body polarization energy and forces in molecular simulations. Journal of Chemical Theory and Computation, American Chemical Society, 2017, 13 (1), pp.180-190. ⟨10.1021/acs.jctc.6b00981⟩. ⟨hal-01395833v4⟩
  • Daniele Loco, Louis Lagardère, Stefano Caprasecca, Filippo Lipparini, Benedetta Mennucci, et al.. Hybrid QM/MM Molecular Dynamics with AMOEBA Polarizable Embedding. Journal of Chemical Theory and Computation, American Chemical Society, 2017, ⟨10.1021/acs.jctc.7b00572⟩. ⟨hal-01571619v2⟩
  • Roberto A Boto, Jean-Philip Piquemal, Julia Contreras-García. Revealing strong interactions with the reduced density gradient: a benchmark for covalent, ionic and charge-shift bonds. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2017, 136, pp.139. ⟨hal-01636270⟩
  • Louis Lagardère, Léa El-Khoury, Sehr Naseem-Khan, Félix Aviat, Nohad Gresh, et al.. Towards scalable and accurate molecular dynamics using the SIBFA polarizable force field. AIP Conference Proceedings, American Institute of Physics, 2017. ⟨hal-01521838⟩
  • Matthew Harger, Daniel Li, Zhi Wang, Kevin Dalby, Louis Lagardère, et al.. Tinker-OpenMM : Absolute and Relative Alchemical Free Energies using AMOEBA on GPUs. Journal of Computational Chemistry, Wiley, 2017, 38 (23), pp.2047-2055. ⟨10.1002/jcc.24853⟩. ⟨hal-01571313⟩
  • Félix Aviat, Louis Lagardère, Jean-Philip Piquemal. The Truncated Conjugate Gradient (TCG), a Non-iterative/Fixed-cost Strategy for Computing Polarization in Molecular Dynamics: Fast Evaluation of Analytical Forces. Journal of Chemical Physics, American Institute of Physics, 2017, 147 (16), pp.161724. ⟨10.1063/1.4985911⟩. ⟨hal-01571663v2⟩
  • Joshua A. Rackers, Qiantao Wang, Chengwen Liu, Jean-Philip Piquemal, Pengyu Ren, et al.. An Optimized Charge Penetration Model for Use with the AMOEBA Force Field. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2016, ⟨10.1039/C6CP06017J⟩. ⟨hal-01405847⟩
  • E. G. Kratz, L. Lagardere, F. Lipparini, J.-P. Piquemal, G. A. Cisneros. LICHEM: A QM/MM Program for Simulations with Multipolar and Polarizable Force Fields. Journal of Computational Chemistry, Wiley, 2016, ⟨10.1002/jcc.24295⟩. ⟨hal-01287204⟩
  • Qiantao Wang, Joshua A. Rackers, Chenfeng He, Rui Qi, Christophe Narth, et al.. A General Model for Treating Short-Range Electrostatic Penetration in a Molecular Mechanics Force Field. Journal of Chemical Theory and Computation, American Chemical Society, 2015, 11 (6), pp.2609-2618. ⟨10.1021/acs.jctc.5b00267⟩. ⟨hal-01287207⟩
  • Roberto A. Boto, Julia Contreras-García, Julien Tierny, Jean-Philip Piquemal. Interpretation of the reduced density gradient. Molecular Physics, Taylor & Francis, 2015, pp.1-9. ⟨10.1080/00268976.2015.1123777⟩. ⟨hal-01253888⟩
  • R. Duke, O. Starovoytov, J.-P. Piquemal, G. A. Cisneros. GEM*: A Molecular Electronic Density--Based Force Field for Classical Molecular Dynamics Simulations . Journal of Chemical Theory and Computation, American Chemical Society, 2014, 10, pp.1361-1365. ⟨10.1021/ct500050p⟩. ⟨hal-01287209⟩
  • R. Chaudret, N. Gresh, C. Narth, L. Lagardere, T. A. Darden, et al.. S/G-1: An Ab Initio Force-field Blending Frozen Hermite Gaussian Densities and Distributed Multipoles. Proof of Concept and First Applications to Metal Cations. Journal of Physical Chemistry A, American Chemical Society, 2014, 118 (35), pp.7598-7612. ⟨10.1021/jp5051657⟩. ⟨hal-01287208⟩

Book sections3 documents

  • Jean-Philip Piquemal, G. Andrés Cisneros. Status of the Gaussian Electrostatic Model, a Density-Based Polarizable Force Field. Qiang Cui, Pengyu Ren and Markus Meuwly. Many-body effects and electrostatics, Pan Standford Publishing, pp.269-299, 2016, multi-scale computations of Biomolecules, 9789814613927. ⟨10.1201/b21343-11⟩. ⟨hal-01114075⟩
  • Nohad Gresh, Krystel El Hage, Elodie Goldwaser, Benoit De Courcy, Robin Chaudret, et al.. Addressing the issues of non-isotropy and non-additivity in the development of quantum chemistry-grounded polarizable molecular mechanics.. J. L. Rivail, M. Ruiz-Lopez, X. Assfeld. Quantum Modeling of Complex Molecular Systems, 21, Springer, pp.1-49, 2015, ⟨10.1007/978-3-319-21626-3_1⟩. ⟨hal-01104542⟩
  • Yue Shi, Pengyu Ren, Michael Schnieders, Jean-Philip Piquemal. Polarizable Force Fields for Biomolecular Modeling. Reviews in Computational Chemistry, 28 (51), Wiley, 2015, ⟨10.1002/9781118889886.ch2⟩. ⟨hal-01114184⟩