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Jean-Philip Piquemal

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<p>**Jean-Philip Piquemal** Sorbonne Universit&eacute; (SU), Laboratoire de Chimie Th&eacute;orique, UMR 7616 CNRS, Tour 12-13, 4&egrave;me &eacute;tage, 4 place Jussieu, 75252 Paris Cedex, France. Tel:(+33) 144272504 ; FAX: (+33)144274117 ; E-mail : jean-philip.piquemal (at) ; Homepage: &lt;; Twitter: [@jppiquem]( (personal); [@piquemalgroup]( (research team) Mastodon: []( LinkedIn: [@jppiquem]( **Research Interests:** - **Computational Quantum Chemistry** - **Molecular Simulation &amp; Computational Drug Discovery** - **Computer Science including High Performance Computing, Quantum Computing &amp; Machine Learning** **Present Position** \- Distinguished Professor (EXceptional class, PREX1) of Theoretical Chemistry, [Sorbonne Universit&eacute;]( (Paris, France); \- Director of the [Laboratoire de Chimie Th&eacute;orique, UMR 7616 Sorbonne Universit&eacute; &amp; 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:** [;hl=fr](;hl=fr) or Researcher ID: &lt;; 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 Th&eacute;orique (LCT)](, Department of Chemistry, SU &amp; 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 Th&eacute;orique ([IP2CT](, FR 2622, SU &amp; CNRS. - 2012-2018 : Team leader: research axis of LCT: &laquo;From quantum interpretative techniques to multiscale modeling&raquo;. - 2011-2016 : Full Professor (second class), UPMC. - 2009-2011 : Ma&icirc;tre de Conf&eacute;rences - HDR (Associate Professor), UPMC (Research Habilitation (HDR), september 2009). - 2006-2009 : Ma&icirc;tre de Conf&eacute;rences (Assistant Professor), UPMC. - 2004-2006 : NIH Postdoctoral Visiting Fellow, [NIEHS](, Research Triangle Park, NC, USA (group of Thomas Darden). **Education** - 2011 : Research Habilitation (HDR) in Theoretical Chemistry, UPMC. - 2001-2004 : Ph.D. Thesis (allocataire-moniteur) in Theoretical Chemistry, UPMC. \[[Academic Genealogy](\] - 2000-2001 : Dipl&ocirc;me d&rsquo;Etude Approfondie (DEA) in Computational and Theoretical Chemistry (DEA National CIT), UPMC. - 1999-2000 : Master degree (Ma&icirc;trise) in Chemistry (major: Physical Chemistry), UPEC. Affiliations: SU= Sorbonne Universit&eacute;; UPMC= Universit&eacute; Pierre et Marie Curie (Paris 6); NIEHS= National Institute of Environmental Health Sciences; UPEC = Universit&eacute; Paris-Est Cr&eacute;teil (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 &amp; Awards** - 2022: [HPC Innovation Excellence]( Award. - 2022: H2020 Innovative Training Networks (ITN), Co-PI of the [PHYMOL]( project (Marie Skłodowska&ndash;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. Canc&egrave;s, 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** - Soci&eacute;t&eacute; Chimique de France (SFC) - Royal Society of Chemistry (RSC) - American Chemical Society (ACS) - Biophysical Society - Association for Computing Machinery (ACM) - Sigma Xi [](</p>


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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

Benjamin Stamm , Louis Lagardère , Giovanni Scalmani , Paolo Gatto , Eric Cancès et al.
International Journal of Quantum Chemistry, 2019, 119, pp.e25669. ⟨10.1002/qua.25669⟩
Journal articles hal-01793770v1
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A coherent derivation of the Ewald summation for arbitrary orders of multipoles: The self-terms

Benjamin Stamm , Louis Lagardere , Etienne Polack , Yvon Maday , Jean-Philip Piquemal et al.
Journal of Chemical Physics, 2018, 149 (12), pp.124103. ⟨10.1063/1.5044541⟩
Journal articles hal-01897263v1
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Tinker-HP: a Massively Parallel Molecular Dynamics Package for Multiscale Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields

Louis Lagardère , Luc-Henri Jolly , Filippo Lipparini , Félix Aviat , Benjamin Stamm et al.
Chemical Science, 2018, 9, pp.956-972 ⟨10.1039/C7SC04531J⟩
Journal articles hal-01648245v3

Polarizable Molecular Dynamics in a Polarizable Continuum Solvent

Filippo Lipparini , Louis Lagardère , Christophe Raynaud , Benjamin Stamm , Eric Cancès et al.
Journal of Chemical Theory and Computation, 2015, 11 (2), pp.623-634. ⟨10.1021/ct500998q⟩
Journal articles hal-01114784v1

Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II. Towards Massively Parallel Computations using Smooth Particle Mesh Ewald

Louis Lagardere , Filippo Lipparini , Etienne Polack , Benjamin Stamm , Eric Cancès et al.
Journal of Chemical Theory and Computation, 2015, 11 (6), pp.2589-2599. ⟨10.1021/acs.jctc.5b00171⟩
Journal articles hal-01223161v1

Quantum, classical, and hybrid QM/MM calculations in solution: General implementation of the ddCOSMO linear scaling strategy

Filippo Lipparini , Giovanni Scalmani , Louis Lagardère , Benjamin Stamm , Eric Cancès et al.
Journal of Chemical Physics, 2014, 141 (18), pp.184108. ⟨10.1063/1.4901304⟩
Journal articles hal-01090954v1

Quantum Calculations in Solution for Large to Very Large Molecules: A New Linear Scaling QM/Continuum Approach

Filippo Lipparini , Louis Lagardère , Giovanni Scalmani , Benjamin Stamm , Eric Cancès et al.
Journal of Physical Chemistry Letters, 2014, 5, pp.953-958. ⟨10.1021/jz5002506⟩
Journal articles hal-00956401v1

Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: I. Toward Massively Parallel Direct Space Computations

Filippo Lipparini , Louis Lagardère , Benjamin Stamm , Eric Cancès , Michael Schnieders et al.
Journal of Chemical Theory and Computation, 2014, 10 (4), pp.1638-1651. ⟨10.1021/ct401096t⟩
Journal articles hal-01090942v1