Jean-Michel Gillet

CNRSParis-Saclay

Laboratoire Structures Propriétés et Modélisation des Solides

jean-michel.gillet [at] centralesupelec.fr

Résumé :

  • Professor. Researcher at Structure, Properties and Modeling of Solids lab.
  • My current research intesrests are mostly in the development of quantum models and methods for refining the electron behaviour in molecules and solids through the one-particle reduced density matrix description (1-RDM).
  • It is thus at the junction between ab-initio computations of electrons in molecules or crystalline solids and the design of simple electron 1-RDM or wavefunction parametrized models which can be refined from a variety of experimental data.
  • To this day, experiments of primary interest for this purpose are X-ray high-resolution diffraction, polarized neutron diffraction, Compton scattering (magnetic and total), convergent beam electron diffraction. Other types of experiment are possible as long as they provide accurate information on electron behaviour.

Mots clés :

  • Quantum crystallography, electron density, spin density, Compton scattering, X-ray diffraction, polarized neutron diffraction, quantum modeling, ab-initio computing, density matrix, Wigner function

En savoir plus sur Jean-Michel Gillet

Publications :

  • Article dans une revue - 41 documents
    • Sizhuo Yu, Jean-Michel Gillet. N -representable one-electron reduced density matrix reconstruction with frozen core electrons, 2024-03-21. (https://centralesupelec.hal.science/hal-04538372v1)
    • José Laxio Arenas, Pascal Retailleau, Jean-Michel Gillet, Nour-Eddine Ghermani, Sandrine Ongeri, Benoît Crousse. 5-Fluoro-1,2,3-triazole motif in peptides and its electronic properties, 2022. (https://hal.science/hal-04249450v1)
    • Yoann Launay, Jean-Michel Gillet. N -Representable one-electron reduced density matrices reconstruction at non-zero temperatures, 2021-09-15. (https://centralesupelec.hal.science/hal-04467501v1)
    • Iurii Kibalin, Ariste Bolivard Voufack, Mohamed Souhassou, Béatrice Gillon, Jean-Michel Gillet, Nicolas Claiser, Arsen Gukasov, Florence Porcher, Claude Lecomte. Spin-resolved atomic orbital model refinement for combined charge and spin density analysis: application to the YTiO 3 perovskite, 2021-03. (https://hal.science/hal-03254153v1)
    • Benjamin de Bruyne, Jean-Michel Gillet. Inferring the one-electron reduced density matrix of molecular crystals from experimental data sets through semidefinite programming, 2020-01. (https://hal.science/hal-02482628v1)
    • Nada B Bošnjaković-Pavlović, Xiao Xu, Danijela Krstić, Jean-Michel Gillet, Yongge B Wei, Pingfan M Wu, Mirjana M Čolović, Anne M Spasojević-de Biré. Experimental and theoretical insights of functionalized hexavanadates on Na+/K+-ATPase activity; molecular interaction field, ab initio calculations and in vitro assays, 2019-09. (https://centralesupelec.hal.science/hal-02163805v1)
    • Ariste Bolivard Voufack, Iurii Kibalin, Zeyin Yan, Nicolas Claiser, Saber Gueddida, Béatrice Gillon, Florence Porcher, Arsen Gukasov, Kunishisa Sugimoto, Claude Lecomte, Slimane Dahaoui, Jean-Michel Gillet, Mohamed Souhassou. Spin resolved electron density study of YTiO 3 in its ferromagnetic phase: signature of orbital ordering, 2019-06-27. (https://hal.science/hal-02358762v1)
    • Saber Gueddida, Zeyin Yan, Jean-Michel Gillet. Development of a joint refinement model for the spin-resolved one-electron reduced density matrix using different data sets, 2018-03. (https://hal.science/hal-01795046v1)
    • Alessandro Genoni, Lukas Bucinsky, Nicolas Claiser, Julia Contreras-García, Birger Dittrich, Paulina Dominiak, Enrique Espinosa, Carlo Gatti, Paolo Giannozzi, Jean-Michel Gillet, Dylan Jayatilaka, Piero Macchi, Anders Ø. Madsen, Louis Massa, Cherif Matta, Kenneth Merz, Philip Nakashima, Holger Ott, Ulf Ryde, Karlheinz Schwarz, Marek Sierka, Simon Grabowsky. Quantum Crystallography: Current Developments and Future Perspectives, 2018-02-28. (https://hal.univ-lorraine.fr/hal-01819260v1)
    • Saber Gueddida, Zeyin Yan, Iurii Kibalin, Ariste Bolivard Voufack, Nicolas Claiser, Mohamed Souhassou, Claude Lecomte, Béatrice Gillon, Jean-Michel Gillet. Joint refinement model for the spin resolved one-electron reduced density matrix of YTiO 3 using magnetic structure factors and magnetic Compton profiles data, 2018. (https://hal.science/hal-01795041v1)
    • Nada Bošnjaković-Pavlović, Danica Bajuk-Bogdanović, Joanna Zakrzewska, Zeyin Yan, Ivanka Holclajtner-Antunović, Jean-Michel Gillet, Anne Spasojević-de Biré. Reactivity of 12-tungstophosphoric acid and its inhibitor potency toward Na + /K + -ATPase: A combined 31 P NMR study, ab initio calculations and crystallographic analysis, 2017-08-26. (https://hal.science/hal-01592050v1)
    • Z. Yan, I. A. Kibalin, N. Claiser, S. Gueddida, B. Gillon, A. Gukasov, A. B Voufack, Filippo Morini, Y. Sakurai, M. Brancewicz, M Itou, M Itoh, N. Tsuji, M. Ito, M. Souhassou, C. Lecomte, P. Cortona, J.-M. Gillet. Spin density in YTiO 3 : II. Momentum-space representation of electron spin density supported by position-space results, 2017-08. (https://hal.science/hal-01779605v1)
    • Ariste Bolivard Voufack, Nicolas Claiser, Claude Lecomte, Sébastien Pillet, Yves Pontillon, Béatrice Gillon, Zeyin Yan, Jean-Michel Gillet, Marco Marazzi, Alessandro Genoni, Mohamed Souhassou. When combined X-ray and polarized neutron diffraction data challenge high-level calculations: spin-resolved electron density of an organic radical, 2017-08. (https://hal.univ-lorraine.fr/hal-02196484v1)
    • I A Kibalin, Z. Yan, A. B Voufack, S. Gueddida, B. Gillon, A. Gukasov, F. Porcher, A M Bataille, Filippo Morini, N. Claiser, M. Souhassou, C. Lecomte, J.-M Gillet, M. Ito, K. Suzuki, H. Sakurai, Y. Sakurai, C. M Hoffmann, X. P Wang. Spin density in YTiO 3 : I. Joint refinement of polarized neutron diffraction and magnetic x-ray diffraction data leading to insights into orbital ordering, 2017-08. (https://hal.science/hal-01780403v1)
    • Hassane Sadou-Yayé, Maher Karoui, Philippe-Henri Secrétan, Noureddine Ghermani, Jean-Michel Gillet, Fathi Safta, Najet Yagoubi, Bernard Do. Density functional theory and liquid chromatography-multistage mass spectrometry to characterize raltitrexed photo-degradation mechanisms, 2016-09-26. (https://centralesupelec.hal.science/hal-02316986v1)
    • Xiao M Xu, Nada B Bošnjaković-Pavlović, Mirjana M Čolović, Danijela M Krstić, Vesna M Vasić, Jean-Michel Gillet, Pingfan M Wu, Yongge B Wei, Anne M Spasojević-de Biré. A combined crystallographic analysis and ab initio calculations to interpret the reactivity of functionalized hexavanadates and their inhibitor potency toward Na+/K+-ATPase, 2016-04-27. (https://hal.science/hal-01385048v1)
    • J.E. Herbert Pucheta, Damien Prim, Jean-Michel Gillet, Jonathan Farjon. Deciphering the Conformational Choreography of Zinc Coordination Complexes with Standard and Novel Proton NMR Techniques Combined with DFT Methods, 2016-02-02. (https://hal.science/hal-01284483v1)
    • Wenjing Li, Aziza Ikni, Philippe Scouflaire, Xiaoxuan Shi, Nouha El Hassan, Pascale Gemeiner, Jean-Michel Gillet, Anne Spasojevic de Biré. Non-Photochemical Laser-Induced Nucleation of Sulfathiazole in a Water/Ethanol Mixture, 2016. (https://hal.science/hal-01380123v1)
    • Piero Macchi, Jean-Michel Gillet, Francis Taulelle, Javier Campo, Nicolas Claiser, Claude Lecomte. Modelling the experimental electron density: only the synergy of various approaches can tackle the new challenges, 2015-07. (https://hal.univ-lorraine.fr/hal-01521786v1)
    • Piero Macchi, Jean-Michel Gillet, Francis Taulelle, Javier Campo, N. Claiser, Claude Lecomte. Modelling the experimental electron density : only the synergy of various approaches can tackle the new challenge, 2015-04-16. (https://centralesupelec.hal.science/hal-01263059v1)
    • Maxime Deutsch, N. Claiser, Béatrice Gillon, Claude Lecomte, Mohamed Souhassou, Dominique Luneau, Jean-Michel Gillet. Les rayon X et les neutrons se combinent pour révéler la densité résolue en spin, 2015. (https://centralesupelec.hal.science/hal-01263096v1)
    • Maxime Deutsch, Béatrice Gillon, N. Claiser, J.M. Gillet, Claude Lecomte, Mohamed Souhassou. First spin-resolved electron distributions in crystals from combined polarized neutron and X-ray diffraction experiments, 2014-05. (https://hal.science/hal-01225117v1)
    • Aziza Ikni, Bertrand Clair, Philippe Scouflaire, S. Veesler, J.M. Gillet, Nouha El Hassan, Françoise Dumas, A. Spasojević-de Biré. Experimental Demonstration of the Carbamazepine Crystallization from Non-photochemical Laser-Induced Nucleation in Acetonitrile and Methanol, 2014. (https://hal.science/hal-01053346v1)
    • Nouha El Hassan, Aziza Ikni, Jean-Michel Gillet, Anne Spasojevic-de Bire, Nour Eddine Ghermani. Electron Properties of Carbamazepine Drug in Form III, 2013. (https://hal.science/hal-02270731v1)
    • M. Deutsch, N. Claiser, S. Pillet, Y. Chumakov, Pierre J. Becker, J.M. Gillet, B. Gillon, C. Lecomte, M. Souhassou. Experimental determination of spin-dependent electron density by joint refinement of X-ray and polarized neutron diffraction data, 2012-07-13. (https://hal.science/hal-00762179v1)
    • Y. Sakurai, M. Itou, B. Barbiellini, P.E Mijnarends, R. S. Markiewicz, S. Kaprzyk, J.M. Gillet, S. Wakimoto, M. Fujita, S. Basak, J.W. Wang, W. Al-Sawai, H. Lin, H. Bansil, K. Yamada. Imaging Doped Holes in a Cuprate Superconductor with High-Resolution Compton Scattering, 2011-05-06. (https://hal.science/hal-00591867v1)
    • Maxime Deutsch, Nicolas Claiser, Jean-Michel Gillet, Claude Lecomte, Hiroshi Sakiyama, Katsuya Tone, Mohamed Souhassou. d -Orbital orientation in a dimer cobalt complex: link to magnetic properties?, 2011. (https://hal.univ-lorraine.fr/hal-01709678v1)
    • M.-H. Chambrier, N. Bouhmaida, F. Bonhomme, S. Lebègue, Jean-Michel Gillet, C. Jelsch, N.E. Ghermani. Electron and electrostatic properties of three crystal forms of piracetam, 2011. (https://hal.science/hal-02270759v1)
    • Blandine Courcot, Delphine Firley, B. Fraisse, Pierre J. Becker, J.-M. Gillet, P. Pattison, D. Chernyshov, M. Sghaier, F. Zouhiri, D. Desmaële, J. d'Angelo, F. Bonhomme, S. Geiger, N.E. Ghermani. Crystal and Electronic Structures of Magnesium(II), Copper(II), and Mixed Magnesium(II)-Copper(II) Complexes of the Quinoline Half of Styrylquinoline-Type HIV-1 Integrase Inhibitors, 2007. (https://hal.science/hal-00176421v1)
    • J.-M. Gillet. Determination of a one electron reduced density matrix using a coupled pseudo-atoms model and a set of complementary scattering data, 2007. (https://hal.science/hal-00176429v1)
    • Bernard Fraisse, Jean d'Angelo, Noureddine Ghermani, Delphine Firley, Blandine Courcot, Jean-Michel Gillet, F. Zouhiri, D. Desmaele. Experimental/theoretical electrostatic properties of a styrylquinoline-type HIV-1 integrase inhibitor and its progenitors, 2006. (https://hal.science/hal-00133314v1)
    • Sebastien Ragot, Jean-Michel Gillet, Pierre J. Becker. Angular versus radial correlation effects on momentum distributions of light two-electron ions, 2003. (https://hal.science/hal-00122111v1)
    • Sebastien Ragot, Jean-Michel Gillet, Pierre J. Becker. Interpreting Compton anisotropy of ice Ih: a cluster partitioning method, 2002-06-11. (https://hal.science/hal-00122076v1)
    • Sebastien Ragot, Jean-Michel Gillet, Pierre J. Becker. A cluster partitioning method: determination of density matrices of solids and comparison with X-ray experiments, 2002. (https://hal.science/hal-00122077v1)
    • S. Ragot, Jean-Michel Gillet, Pierre J. Becker. Local correlation mechanisms in ionic compounds Comparison with x-ray scattering experiments, 2002. (https://hal.science/hal-02270611v1)
    • Pierre J. Becker, Jean-Michel Gillet, P. Cortona, S. Ragot. Complementary aspects of charge and momentum density for the study of the chemical bond, 2001. (https://hal.science/hal-02270613v1)
    • Jean-Michel Gillet, Pierre J. Becker, P. Cortona. Joint refinement of a local wave-function model from Compton and Bragg scattering data, 2001. (https://hal.science/hal-02270610v1)
    • C. Fluteaux, Jean-Michel Gillet, Pierre J. Becker. Towards a refinement of bonding features in MgO from directional Compton profiles, 2000. (https://hal.science/hal-02270609v1)
    • Jean-Michel Gillet, P. Cortona. Analysis of the MgO structure factors, 1999. (https://hal.science/hal-02270614v1)
    • Jean-Michel Gillet, C. Fluteaux, Pierre J. Becker. Analytical reconstruction of momentum density from directional compton profiles, 1999. (https://hal.science/hal-02270612v1)
    • D. Bélemlilga, Jean-Michel Gillet, Pierre J. Becker. Charge and momentum densities of cubic tetracyanoethylene and its insertion compounds, 1999. (https://hal.science/hal-02270616v1)
  • Ouvrage - 4 documents
    • Mehdi Ayouz, Jean-Michel Gillet, Pierre-Eymeric Janolin, Viatcheslav Kokoouline. Les fondamentaux de la mécanique quantique sous Python : Rappel de cours et exercices d'application avec programmes inclus, 2020. (https://hal.science/hal-02907437v1)
    • J.M. Gillet. Application-Driven Quantum and Statistical Physics A Short Course for Future Scientists and Engineers Volume 2: Equilibrium, 2018-12-01. (https://hal.science/hal-02348978v1)
    • Jean-Michel Gillet. Application-Driven Quantum and Statistical Physics - A Short Course for Future Scientists and Engineers, Volume 1: Foundations, 2018-11. (https://hal.science/hal-01905778v1)
    • J.M. Gillet. Application-Driven Quantum and Statistical Physics A Short Course for Future Scientists and Engineers Volume 1: Foundations, 2018-11-01. (https://hal.science/hal-02348956v1)
  • Communication dans un congrès - 20 documents
    • Xu X., Novakovic S., Anne Spasojevic - de Biré, Jean-Michel Gillet, Nada Bosnjakovic - Pavlovic. Into the fascinating V-O bond. Experimental, theoretical charge density and AIM studies of different polyoxovanadate compounds, 2019-06-27. (https://centralesupelec.hal.science/hal-04574767v1)
    • Anne Spasojevic - de Biré, Philippe Scouflaire, Z Zhang, Wenjing Li, Aziza Ikni, Bertrand Clair, Jean-Frédéric Audibert, V. Genot, Robert Bernard Pansu, Z. Yan, Xiaoxuan Shi, Nouha El Hassan, Jean-Michel Gillet. Non Photochemical Laser-Induced Nucleation: past, present and future, 2017-06. (https://hal.science/hal-02305629v1)
    • Anne Spasojevic - de Biré, Aziza Ikni, Wenjing Li, Bertrand Clair, Z Zhang, Xiaoxuan Shi, Philippe Scouflaire, Jean-Michel Gillet, V. Genot, Robert Bernard Pansu. New insight in the Non Photochemical Laser-Induced Nucleation mechanism. An experimental and theoretical combined approach, 2016-10. (https://hal.science/hal-02305626v1)
    • Wenjing Li, Aziza Ikni, Philippe Scouflaire, Xiaoxuan Shi, Nouha El Hassan, Jean-Michel Gillet, Anne Spasojevic - de Biré. Non-Photochemical LASER-Induced Nucleation in Water/Ethanol of sulfathiazole, 2015-09. (https://centralesupelec.hal.science/hal-02298856v1)
    • Wenjing Li, Aziza Ikni, Philippe Scouflaire, Xiaoxuan Shi, Nouha El Hassan, Jean-Michel Gillet, Anne Spasojevic - de Biré. Non-Photochemical LASER-Induced Nucleation in Water/Ethanol of sulfathiazole, 2015-07-03. (https://centralesupelec.hal.science/hal-02298831v1)
    • Anne Spasojevic - de Biré, Aziza Ikni, W. Li, Bertrand Clair, Philippe Scouflaire, Nouha El Hassan, Jean-Michel Gillet. Contribution to the understanding of the putative NPLIN polarization switching mechanism through crystalization of carbamazepine, sulfathiazole and glycine, 2014-09-16. (https://hal.science/hal-02298976v1)
    • Nicolas Claiser, Maxime Deutsch, Béatrice Gillon, Jean-Michel Gillet, Claude Lecomte, Dominique Luneau, Mohamed Souhassou. An unique model for joint refinement of (polarised) neutron and X-ray data, 2014-08-05. (https://hal.science/hal-02626283v1)
    • Aziza Ikni, Bertrand Clair, Philippe Scouflaire, Stéphane Veesler, Jean-Michel Gillet, Nouha El Hassan, Françoise Dumas, Anne Spasojevic - de Biré. Experimental demonstration of the carbamazepine crystallization from Non-Photochemical LASER Induced Nucleation in acetonitrile and méthanol, 2014-05-26. (https://hal.science/hal-02298983v1)
    • M. Deutsch, N. Claiser, B. Gillon, J.-M. Gillet, C. Lecomte, D. Luneau, M. Souhassou. Experimental spin-resolved electron densities: results of a joint refinement of XRD and PND data, 2013-08-25. (https://hal.science/hal-02640020v1)
    • Nour-Eddine Ghermani, Nouha El Hassan, Aziza Ikni, Xiaoxuan Shi, Jean-Michel Gillet, Anne Spasojevic - de Biré. Propriétés électrostatiques de molécules d’intérêt pharmaceutique, 2013-07. (https://hal.science/hal-02302664v1)
    • Anne Spasojevic - de Biré, Aziza Ikni, Nouha El Hassan, Bertrand Clair, Philippe Scouflaire, Jean-Michel Gillet, Nour-Eddine Ghermani. From photochemical and non-photochemical nucleation induced by LASER to experimental and theoretical interaction energy determination: Carbamazepine III a complete study, 2013-06. (https://hal.science/hal-02302658v1)
    • Xiao Xu, Nada Bošnjaković-Pavlović, Sladjana Novakovic, Jean-Michel Gillet, Yongge B Wei, Nour-Eddine Ghermani, Anne Spasojevic - de Biré. Experimental and Theoretical Charge Density Study of a Functionalized Hexavanadate, 2013-06. (https://hal.science/hal-02302661v1)
    • Nour-Eddine Ghermani, Nouha El Hassan, Jean-Michel Gillet, Nicolas Guiblin, Anne Spasojevic - de Biré. High resolution crystallography of small molecules: Is it the future of pharmaceutical research ?, 2012-09-23. (https://hal.science/hal-02302612v1)
    • Nour-Eddine Ghermani, Nouha El Hassan, Jean-Michel Gillet, Nicolas Guiblin, Anne Spasojevic - de Biré. Electron Properties of pharmaceutical molecules, 2012-08-06. (https://hal.science/hal-02302593v1)
    • Nouha El Hassan, Anne Spasojevic - de Biré, Jean-Michel Gillet, Nour-Eddine Ghermani, Philippe Espeau, Yohann Corvis, Camille Alzina. High resolution X-ray diffraction, ab initio calculations and thermodynamic measurements to gain insight on the polymorphism of drugs. Application to piracetam, 2012-05-31. (https://hal.science/hal-02301176v1)
    • Jean-Michel Gillet, Yurii Ciumacov, Pietro Cortona, Pierre Becker, Mohamed Souhassou, Nicolas Claiser, Maxime Deutsch, Sébastien Pillet, Claude Lecomte, Béatrice Gillon, Dominique Luneau, Ana Borta, Olga Iasco. Charge, spin and momentum densities simultaneous refinement. From the method to the code, 2010-08-29. (https://hal.science/hal-02650324v1)
    • Blandine Courcot, Anne Spasojevic - de Biré, Jean-Michel Gillet, D. Desmaële, Fatima Zouhiri, Jean d'Angelo, Nour-Eddine Ghermani. Are electrostatic properties pertinent to discriminate the activity of some derivatives quinolines as HIV-1 integrase inhibitor ? : an ab initio study, 2006-03. (https://hal.science/hal-02304712v1)
    • Delphine Firley, Blandine Courcot, Jean-Michel Gillet, Anne Spasojevic - de Biré, Bernard Fraisse, Fatima Zouhiri, Didier Desmaële, Jean d'Angelo, Nour-Eddine Ghermani. Electrostatic properties of two precursors of potent HIV-1 integrase inhibitors, 2005-08. (https://hal.science/hal-02304690v1)
    • Delphine Firley, Blandine Courcot, Anne Spasojevic - de Biré, Jean-Michel Gillet, B. Fraisse, Fatima Zouhiri, D. Desmaële, Jean d'Angelo, Pierre J. Becker, Nour-Eddine Ghermani. Experimental and theoretical electron density and electrostatic properties as a tool for understanding activity of HIV-1 integrase inhibitor precursors, 2004-08. (https://hal.science/hal-02304573v1)
    • Blandine Courcot, Delphine Firley, Anne Spasojevic - de Biré, Jean-Michel Gillet, Nour-Eddine Ghermani, Pierre J. Becker. Predicting electronic properties and behaviour of pharmaceutical compounds in their environment, 2004-07-01. (https://hal.science/hal-02304564v1)
  • POSTER - 4 documents
    • Nouha El Hassan, Xiaoxuan Shi, Aziza Ikni, Jean-Michel Gillet, Anne Spasojevic - de Biré, Nour-Eddine Ghermani. Co-Cristallisation de Principes Actifs: Vers de Nouvelles Propriétés des Solides Pharmaceutiques, 2013-05. (https://hal.science/hal-02302655v1)
    • Nouha El Hassan, Anne Spasojevic - de Biré, Jean-Michel Gillet, Nour-Eddine Ghermani, Philippe Espeau, Yohann Corvis, Camille Alzina. High resolution X-ray diffraction, ab initio calculations and thermodynamic measurements to go insight the polymorphism of drugs. Application to paracetamol and piracetam, 2012-04-03. (https://hal.science/hal-02301107v1)
    • N. Claiser, M. Deutsch, J. -M. Gillet, C. Lecomte, H. Sakiyama, K. Tone, N. Mattoussi, D. Luneau, M. Souhassou. Electron-density studies of magnetic di-nuclear complexes, 2011-08-22. (https://hal.science/hal-02640415v1)
    • Delphine Firley, Blandine Courcot, Anne Spasojevic - de Biré, Jean-Michel Gillet, B. Fraisse, Fatima Zouhiri, D. Desmaële, Jean d'Angelo, Pierre J. Becker, Nour-Eddine Ghermani. Experimental and theoretical electron density and electrostatic properties as a tool for understanding activity of HIV-1 integrase inhibitor precursors, 2004-07. (https://hal.science/hal-02304568v1)
  • Chapitre d'ouvrage - 2 documents