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Jean-Philip Piquemal

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**Jean-Philip Piquemal** Sorbonne Université (SU), Laboratoire de Chimie Théorique, UMR 7616 CNRS, Tour 12-13, 4 place Jussieu, 75252 Paris Cedex, France. Tel:(+33) 144272504 ; FAX: (+33)144274117 ; E-mail : jean-philip.piquemal (at) ; Homepage:; Twitter: [@jppiquem]( (personal); [@piquemalgroup]( (research team) Mastodon: []( LinkedIn: [@jppiquem]( **Research Interests:** * Computational Quantum Chemistry; * Molecular Simulation; * Computational Drug Discovery; * Computer Science including High Performance Computing, Quantum Computing and Machine Learning. **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). **Updated Publication List and Bibliometrics :** See my [Google scholar profil]( or visit my webpage : []( "Jean-Philip Piquemal publications") **Software development** My research team and I lead the development of the Tinker-HP molecular dynamics package ([]( "Tinker-HP")) dedicated to new generation potentials (polarizable force fields and neural networks). **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). **Education** * 2009 : 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), now SU; NIEHS= National Institute of Environmental Health Sciences; UPEC = Université Paris-Est Créteil (Paris 12); CNRS= Centre National de la Recherche Scientifique **Teaching** Theoretical Chemistry (Quantum chemistry and Molecular Simulation), Physical Chemistry, Machine Learning, Computer Science and Programming. **Selected Honors & Awards** * 2022: [HPC Innovation Excellence]( Award. * 2022: H2020 Innovative Training Networks (ITN), Co-PI of the [PHYMOL]( project (Marie Skłodowska–Curie Actions Doctoral Network on Intermolecular Interactions). * 2022: Fellow of the [Royal Society of Chemistry]( (FSRC, UK) * 2022: Nominated as part of the [100 french innovators of the year]( by the french newspaper Le Point * 2022: [i-Nov]( innovation award (BPI France/MESRI) * 2021: [EIC-Accelerator]( innovation program (European Research Council) * 2020: [i-Lab]( innovation award (BPI France/MESRI) * 2018: [ERC Synergy](, Principal Investigator, project Extreme-scale Mathematically-based Computational Chemistry (EMC2 with E. Cancès, L. Grigori and Y. Maday) * 2018: [Atos Joseph Fourier Prize]( in Numerical Simulation (1st prize) * 2018: [France-Berkeley Fund]( Award * 2016: Nominated as a Junior Member of the [Institut Universitaire de France]( (junior chair 2016-2021) * 2012: Emergence-UPMC fund Award * 2011: [Wiley-International Journal of Quantum Chemistry Young Investigator Award]( * 2008: [France-Canada Research Fund]( Award * 2004: National Institute of Health (NIH) Postdoctoral Visiting Fellowship (2004-2006) * 2001: PhD scholarship from the Ministry of Higher Education, Research and Innovation (MESRI; 2001-2004) **Industry** * Co-founder (2020) and CSO of [Qubit Pharmaceuticals]( **Editorial Activites** * Editor: [Results in Chemistry]( (Elsevier). * Associate Editor: [Living Journal of Computational Molecular Science](, LIveCoMS (Univ. of Colorado). * Editorial Board member: [International Journal of Quantum Chemistry]( (Wiley); [Frontiers in Chemistry]( (Frontiers); [Interdisciplinary Sciences: Computational Life Sciences]( (Springer) **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



AMOEBA Polarizable Force Field Parameters of the Heme Cofactor in Its Ferrous and Ferric Forms

Xiaojing Wu , Carine Clavaguera , Louis Lagardère , Jean-Philip Piquemal , Aurelien de La Lande et al.
Journal of Chemical Theory and Computation, 2018, 14 (5), pp.2705-2720. ⟨10.1021/acs.jctc.7b01128⟩
Journal articles hal-02126731v1

Hydration gibbs free energies of open and closed shell trivalent lanthanide and actinide cations from polarizable molecular dynamics

Aude Marjolin , Christophe Gourlaouen , Carine Clavaguéra , Pengyu Y. Ren , Jean-Philip Piquemal et al.
Journal of Molecular Modeling, 2014, 20, pp.2471. ⟨10.1007/s00894-014-2471-6⟩
Journal articles hal-01157657v1

Towards energy decomposition analysis for open and closed shell f-elements mono aqua complexes

A. Marjolin , C. Gourlaouen , Carine Clavaguéra , J. -P. Dognon , J. -P. Piquemal et al.
Chemical Physics Letters, 2013, 563, pp.25-29. ⟨10.1016/j.cplett.2013.01.066⟩
Journal articles hal-00880177v1

Understanding the structure and electronic properties of Th4+-water complexes

Christophe Gourlaouen , Carine Clavaguéra , Aude Marjolin , Jean-Philip Piquemal , Jean-Pierre Dognon et al.
Canadian Journal of Chemistry, 2013, 91 (9), pp.821-831. ⟨10.1139/cjc-2012-0546⟩
Journal articles hal-00926680v1

Toward accurate solvation dynamics of lanthanides and actinides in water using polarizable force fields: From gas-phase energetics to hydration free energies

A. Marjolin , C. Gourlaouen , Carine Clavaguéra , P.Y. Ren , J.C. Wu et al.
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2012, 131 (March), pp.1198. ⟨10.1007/s00214-012-1198-7⟩
Journal articles hal-00904389v1

Interactions within the alcohol dehydrogenase Zn(II)-metalloenzyme active site: Interplay between subvalence, electron correlation/dispersion, and charge transfer/induction effects

Benoit de Courcy , Jean-Pierre Dognon , Carine Clavaguéra , Nohad Gresh , Jean-Philip Piquemal et al.
International Journal of Quantum Chemistry, 2011, 111 (6), pp.1213-1221. ⟨10.1002/qua.22760⟩
Journal articles hal-00926669v1