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Jean-Philip Piquemal

CV of Jean-Philip Piquemal
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Researcher identifiers
  • IdHAL jean-philip-piquemal
  • ResearcherId : B-9901-2009
  • ORCID 0000-0001-6615-9426
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  • IdRef : 089289439
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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, PREX2) 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** * 2023-present : Distinguished Professor (Exceptional class, PREX-2), CNU section 31, SU. * 2020-present : Member of the [PRACE]( Steering Commitee (Partnership for Advanced Computing in Europe). * 2019-2023 : 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, PR1), 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, PR2), UPMC. * 2009-2011 : Associate Professor (Maître de Conférences - HDR), UPMC * 2006-2009 : Assistant Professor (Maître de Conférences), 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. * 2004 : Ph.D. Thesis in Theoretical Chemistry, Laboratoire de Chimie Théorique, UPMC. \[[Academic Genealogy](\] * 2001 : Diplôme d'Etude Approfondie (DEA) in Computational and Theoretical Chemistry (DEA National CIT), UPMC. * 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


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NCIPLOT and the analysis of noncovalent interactions using the reduced density gradient

Rubén Laplaza , Francesca Peccati , Roberto A. Boto , Chaoyu Quan , Alessandra Carbone
WIREs Computational Molecular Science, 2021, 11 (2), pp.e1497. ⟨10.1002/wcms.1497⟩
Journal articles hal-02921299v1

NCIPLOT4: fast, robust and quantitative analysis of noncovalent interactions

Roberto A Boto , Francesca Peccati , Rubén Laplaza , Chaoyu Quan , Alessandra Carbone
Journal of Chemical Theory and Computation, 2020, ⟨10.1021/acs.jctc.0c00063⟩
Journal articles hal-02377999v1
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A New Way for Probing Bond Strength

J. Klein , H. Khartabil , J.C. Boisson , J. Contreras-Garcia , Jean-Philip Piquemal
Journal of Physical Chemistry A, 2020, 124 (9), pp.1850-1860. ⟨10.1021/acs.jpca.9b09845⟩
Journal articles hal-02377737v1
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The Independent Gradient Model: a new approach for probing strong and weak interactions in molecules from wave function calculations

Corentin Lefebvre , Hassan Khartabil , Jean-Charles Boisson , Julia Contreras-García , Jean-Philip Piquemal
ChemPhysChem, 2018, 19 (6), pp.724-735. ⟨10.1002/cphc.201701325⟩
Journal articles hal-03377532v1
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Revealing strong interactions with the reduced density gradient: a benchmark for covalent, ionic and charge-shift bonds

Roberto A Boto , Jean-Philip Piquemal , Julia Contreras-García
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2017, 136, pp.139
Journal articles hal-01636270v1
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Interpretation of the reduced density gradient

Roberto A. Boto , Julia Contreras-García , Julien Tierny , Jean-Philip Piquemal
Molecular Physics, 2015, pp.1-9. ⟨10.1080/00268976.2015.1123777⟩
Journal articles hal-01253888v1

Unraveling non-covalent interactions within flexible biomolecules: from electron density topology to gas phase spectroscopy

R. Chaudret , B. De Courcy , J. Contreras-García , Eric Gloaguen , A. Zehnacker-Rentien
Physical Chemistry Chemical Physics, 2014, 16, pp.9876-9891. ⟨10.1039/C3CP52774C⟩
Journal articles hal-01131254v1

Revisiting H2O Nucleation around Au + and Hg 2+ : The Peculiar “Pseudo-Soft” Character of the Gold Cation

Robin Chaudret , Julia Contreras-García , Mickaël Delcey , Olivier Parisel , Weitao Yang
Journal of Chemical Theory and Computation, 2014, 10 (5), pp.1900-1909. ⟨10.1021/ct4006135⟩
Journal articles hal-02126798v1
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Characterizing Molecular Interactions in Chemical Systems

David Guenther , Roberto Alvarez-Boto , Julia Contreras-Garcia , Jean-Philip Piquemal , Julien Tierny
IEEE Transactions on Visualization and Computer Graphics, 2014, 20 (12), pp.2476-2485. ⟨10.1109/TVCG.2014.2346403⟩
Journal articles hal-01146475v1

Are Bond Critical Points Really Critical for Hydrogen Bonding?

Joseph Lane , Julia Contreras-García , Jean-Philip Piquemal , Benjamin Miller , Henrik Kjaergaard
Journal of Chemical Theory and Computation, 2013, 9 (8), pp.3263-3266. ⟨10.1021/ct400420r⟩
Journal articles hal-02126863v1

Coupling Quantum Interpretative Techniques: Another Look at Chemical Mechanisms in Organic Reactions

Natacha Gillet , Robin Chaudret , Julia Contreras-García , Weitao Yang , Bernard Silvi
Journal of Chemical Theory and Computation, 2012, 8 (11), pp.3993-3997. ⟨10.1021/ct300234g⟩
Journal articles hal-02126838v1

Ionic interactions: Comparative topological approach

Julia Contreras-García , Monica Calatayud , Jean-Philip Piquemal , J.M. Recio
Computational and Theoretical Chemistry, 2012, 998, pp.193-201. ⟨10.1016/j.comptc.2012.07.043⟩
Journal articles hal-02126866v1

NCIPLOT: A Program for Plotting Noncovalent Interaction Regions

Julia Contreras-García , Erin Johnson , Shahar Keinan , Robin Chaudret , Jean-Philip Piquemal
Journal of Chemical Theory and Computation, 2011, 7 (3), pp.625-632. ⟨10.1021/ct100641a⟩
Journal articles hal-02126834v1
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A complete NCI perspective: from new bonds to reactivity

Christophe Narth , Zeina Maroun , Roberto A. Boto , Robin Chaudret , Marie-Laure Bonnet
Esmail Alikhani, Remi Chauvin, Christine Lepetit, Bernard Silvi. Applications of Topological Methods in Molecular Chemistry, 22, Springer, pp.491-527, 2016, Challenges and Advances in Computational Chemistry and Physics ⟨10.1007/978-3-319-29022-5_18⟩
Book sections hal-01224203v1