MARIE-PIERRE GAIGEOT

MARIE-PIERRE GAIGEOT

Poste actuel / Current position

Professeure des universités (Université d'Evry Val d'Essonne, Université Paris Saclay) / Professor (University Evry Val d'Essonne, University Paris Saclay)

    Current positions

    1. Professor PR1-CE, 1st rank (PR1) & Exceptional Class (CE), Physics Department at the University of Evry val d'Essonne, Chemistry Department at the University Paris-Saclay
    2. Elected at the Counseling Group (conseil) of the Graduate School in Chemistry of the University Paris-Saclay (2021-)
    3. Elected at the CNU 28 National Committee under a non-political list (2019-)
    4. FRSC Fellow of the Royal Society of Chemistry (2019-)
    5. Overseas Fellow of the Churchill College - Cambridge UK (Title for life, elected in 2008)
    6. Junior Member of the national Excellence Center Institut Universitaire de France IUF (2009-2014), now Honorary Junior Member
    7. Subject Editor in Chemistry for the Royal Society Proceedings A (2018-)
    8. Member of the Editorial Advisory Board of The Journal of Chemical Physics (2021-2023)
    9. Member of the Advisory Board of PCCP of the Royal Society of Chemistry (2019-)
    10. Member of the Editorial Boards of the Royal Society Proceedings A (2014-), of the Royal Society Philosophical Transactions A (2015-2020), of Spectrochimica Acta (2016-)
    11. Member of the ACS & SCF American (& French) Chemical Societies, APS American Physical Society

    Expertise

    • Theoretical and Computational Chemistry: expert in Molecular Dynamics (MD) simula- tions, ab initio (DFT) and classical (Cl-MD) representations. Methods: Time Dependent DFT-MD (TD-DFT-MD), DFT-MD (AIMD), ClMD & mixed QM-Cl MD, including force field developments, and mesoscopic representations.
    • Systems of interest: molecules and clusters in the gas phase, liquid phase (liquid water and so- lutes immersed in liquid water), solid/liquid water and air/liquid water inhomogeneous interfaces.
    • Expert in theoretical vibrational spectroscopy: direct modeling of vibrational anharmonic signals from DFT-MD simulations in the gas phase (IR-PD, IR-MPD, IR-UV ion dip/THz-IR), in the liquid phase (IR, Raman, difference THz-IR), at solid/liquid and air/liquid interfaces (non- linear SFG, phase resolved SFG, time-dependent SFG, multi-dimensional 2D-SFG).
    • Other expertise: chemical reactivity (gas phase and condensed phase), thermodynamics.
    • Bi-disciplinary research coupling theoretical and computational chemistry with graph theory and artifical intelligence (AI).
    • Development and application of theoretical methods and codes/softwares.

    Research activities

    • 15 years ago, my group has pioneered DFT-MD/AIMD simulations for the calcu- lation and interpretation of vibrational spectra of gas phase molecules and clusters. This theoretical method was new in the gas phase community when I started this research in 2003, where new exciting gas phase IR action spectroscopy experiments were being developed to probe and characterize gas phase molecules and their assemblies. My group has demonstrated that the DFT-MD method is essential to extract the structural and dynamical information contained in the action spectroscopic signatures. We have demonstrated that the DFT-MD theoretical ap- proach for vibrational spectroscopy is essential, not only because most of the action spectroscopy experiments are obtained at finite temperature where the molecular flexibility and conformational dynamics/isomerization become essential elements of the 3D-structural characterization, but also because vibrational anharmonicities are naturally taken into account in finite temperature DFT- MD based spectroscopies (anharmonicities in terms of e.g. potential energy surface, dipole moment, mode couplings, overtones/combination bands, strong hydrogen bonds). This research activity has given rise to about 40 papers since 2006, our two first papers published on that subject [J. Phys. Chem. A. 110:8802, 2006 ; Phys. Chem. Chem. Phys. 9:3082, 2007] have been respec- tively cited 62 and 87 times up-to-now (Oct 2020). We have published 3 review papers on the subject, the first one in 2010 [Phys. Chem. Chem. Phys 12:3336, 2010] has been cited 133 times (Oct 2020), the last one has been published in Chemical Reviews in 2020 [Chem. Rev. 120:3233, 2020]. 2 ANR (the french research funding agency) have been funded on that subject (ANR PROBIO 2006-09, ANR-NSF SPIONCLUS 2012-2015), several PhDs have been defended in my group on that subject, numerous collaborations with the experimentalists top-leaders in action vibrational spectroscopies have been developed since 2003. Several international groups now apply our pioneered DFT-MD approach for the calculation and interpretation of gas phase IR-MPD/IR-PD/IR-UV ion dip vibrational experiments.
      Since 2013, this theoretical activity has evolved with the ambitious collaboration with the experimental group of Dr A.M. Rijs at FELIX Laboratory in The Netherlands and now at the AIMMS laboratory at the University of Amsterdam (since mid-2020), probing the more challenging THz-IR domain of gas phase molecules. This is one of the very few experimental set-ups for THz-IR gas phase spectroscopies in the world. The PhD of Dr J. Mah ́e in my group [2014-2017, NNT 2017SACLE043] has demonstrated that DFT-MD based THz-IR spectra do in- deed contain the vibrational anharmonicities necessary for the precise interpretation of the IR-UV ion dip/THz-IR experiments, that none other theoretical methods can currently match with the same accuracy at the same ’fast and easy’ computational cost. Dr Rijs and myself have obtained a 2018-2020 PICS/IEA international program funded by CNRS for the gas phase THz-IR probing of gas phase peptides.
    • My group has started a new research activity in 2010 on the DFT-MD structural, dynamical and spectrocopic characterization of complex inhomogeneous aqueous in- terfaces (solid/liquid water and air/liquid water), that gave rise to our 1st publication on the subject in 2012 [J. Chem. Theory Comput. 8:1037, 2012] cited 206 times to date (Oct 2020). This activity has become predominant in my group since then, up to the point that most of my PhD and Post-Doctorate collaborators over the past 7 years have been working on that subject. This theoretical activity is systematically coupled with non-linear SFG spectroscopies (Sum Frequency Generation) that we extract and inter- pret from DFT-MD simulations and which results are coupled to SFG experiments. To that end, we have developed numerous collaborations with the international top-leaders of SFG spectrosco- pies in the past 7-years. 2 ANR (the french research funding agency) have been funded on that subject (ANR-DFG DYNAWIN 2015-2019, ANR SLIMCAT 2015-2018), the Paris-Saclay LABEX CHARM3AT as well as the Paris-Saclay 2MIB Doctoral School have funded this research. About 30 papers have been published to date on that subject, with some papers cited numerous times (e.g. (Oct 2020) J. Chem. Theory Comput. 8:1037, 2012, cited 206 times; J. Phys. Chem. Letters, 4:83, 2013, cited 103 times; J. Phys. Chem. Letters 8:3133, 2017, cited 42 times; Phys. Chem. Chem. Phys. 20:5190, 2018, cited 40 times; PNAS 116:1520, 2019, cited 23 times). Most of my invitations to present our works in international conferences have been related to that subject over the past 5 years.
      In this topic, in collaboration with Prof. Y.R. Shen, pioneer of SFG experiments, we have demon- strated the existence at any aqueous interface of only two interfacial regions that are SFG-active, i.e. the BIL (Binding Interfacial Layer) and the DL (Diffuse Layer). We have developed the theo- retical method to extract these two layers from MD simulations and hence unambigously calculate and interpret the SFG spectra of these two separate layers. See our seminal paper in collaboration with Prof Y.R. Shen [Phys. Chem. Chem. Phys. 20:5190, 2018, cited 40 times (Oct 2020)]. This method has in particular been applied in our recent publications in collaboration with the groups of Profs Bonn (Germany) and Borguet (USA) to reveal the interfacial organization of liquid water at the interface with silica from the detailed comprehension of phase resolved and time-dependent SFG signals. See [PNAS 116:1520, 2019, cited 23 times (Oct 2020)] and [JACS 142:6991, 2020].
      We have furthermore, for the 1st time in the literature, demonstrated that the air/liquid water ̊ interface has a very thin 3.0 A BIL-skin made of a very specific and original 2D-HBond-Network that is at the origin of the SFG signal recorded in the literature, see [J. Phys. Chem. Letters 8:3133, 2017, cited 42 times (Oct 2020)] and [J. Chem. Phys. 148:174701, 2018, cited 10 times (Oct 2020)]. The PhD thesis of Dr S. Pezzotti (NNT 2019SACLE008) has furthermore shown that there is a universal structural order of BIL-water in terms of horizontal ordering (i.e. the 2D-HBond-Network) at hydrophobic interfaces and vertical ordering at hydrophilic interfaces (made of solid/water-BIL HBonds), with a continuous transition in between these two extreme organizations depending on the degree of hydrophilicity/hydrophobicity of the interface, depending on the morphology of the interface as well as on the solution pH and electrolytes concentration. The current PhD work of W. Chen (PhD started in Oct 2019) is following up on this topic to reveal the systematic associated SFG marker bands. All these works will be published in 2021.
      Beyond structures and spectroscopies, we have also advanced the knowledge on chemical reactivities at aqueous interfaces, for the water splitting at cobalt oxyde aqueous interfaces (PhD of Dr F. Creazzo 2016-20) and for the peptide bond formation in prebiotic conditions at the air-water interface (PhD of Dr F. Siro Brigiano 2016-20), where chemical reactivity has been modeled through advanced DFT-MD metadynamics techniques.
      The topic of the structural and spectroscopic characterization of aqueous interfaces is continuing in my group with a new challenge that we take up, i.e. the molecular comprehension of electrochemi- cal reactions at aqueous interfaces in operando/in situ conditions, in relation with SFG, X-Ray and difference THz-IR experimental spectroscopies that probe these interfaces in electrochemical con- ditions. The associated experiments are in particular obtained by three collaborators in Germany, Prof P. Petersen (Univ Bochum, in situ SFG), Prof O. Magnussen (Univ Kiel, in situ X-Ray) and Prof M. Havenith (Univ Bochum, in situ difference THz-IR), and in collaboration with the electro- chemistry groups of Prof K. Tschulick (Univ Bochum) and Prof F. Maroun/Ph. Allongue (Institut Polytechnique de Paris). Beyond the challenges in modeling in situ SFG/X-Ray/THz-IR spectra from DFT-MD simulations, there are challenges in including the electrode potential in DFT-MD simulations. My group is currently working on that subject for aqueous electrolytic gold interfaces in electrochemical conditions.
    • For the past 5 years, my group has pioneered original theoretical methods that couple graph theory and artificial intelligence from theoretical computer sciences with MD simulations, creating an innovative bi-disciplinary research in France. This chal- lenging research has started 5 years ago through the Paris-Saclay LABEX CHARM3AT with a close collaboration with Prof D. Barth’s group at the University of Versailles. A Research Engineer in Informatics has been recruited in 2017 in my group, an expert in graph theory (Dr S. Bougueroua) who can co-lead this research activity in my group. We have developed graph theory algorithms in order to provide original theoretical methods for the following topics: 1) Analyze MD trajectories and extract the underlying conformational dynamics in terms of 2D-molecular graphs. This has been published in [J. Chem. Phys. 149:184102, 2018] and has been shown to be applicable to chemically reactive trajectories as well as conformational H-Bond trajectories. 2) Predict minima on potential energy surfaces directly from 2D-graphs. This is a very challenging objective for which we have developed preliminary algorithms within the past 2 years. A PhD student has just been recruited in Oct 2020 from the Paris-Saclay Doctoral School in informatics to advance this subject (I am co-director for the PhD). 3) Reveal the molecular motions in anharmonic vibrational modes, see the proof-of-principle for the graphs of vibrations in [Faraday Discussions 217:67, 2019].

    Collaborations

    With theoreticians :

    • Interfaces
      • M. Sprik (Cambridge, UK),
      • M. Sulpizi (Mainz, Germany),
      • G. Murdachaew (University of Helsinki, Finland),
      • D. Costa (ENSCP, Paris),
      • P. Raybaud (IFPEN, Lyon), L. Joly (ILM, Lyon)
    • Graph Theory/Deep learning/Machine learning
      • D. Barth (University Versailles, Paris-Saclay)
      • A. Clark (Washington State University)
    • Anharmonic Vibrational Spectroscopy
      • R.B. Gerber (Israel & California Irvine-USA & Finland),
      • J. Hirst & N. Besley (Nottingham, UK),
      • D. Borgis & R. Vuilleumier (ENS, Paris),
      • B. Kirchner (Bonn, Germany, new collaboration in 2019)
    • Chemical Reactivity
      • I. Tavernelli (EPFL, Switzerland),
      • F. Martin (Madrid, Spain),
      • R.B. Gerber (Israel & California Irvine-USA & Finland),
      • R. Vuilleumier (ENS, Paris),
      • M.A. Hervé du Penhoat (University Paris 6, IMPMC, Paris)

    With experimentalists:

    • Interfaces
      • Y.R.~Shen (University of California at Berkeley, USA),
      • E. Backus & M. Bonn (Max Planck Institute, Mainz, Germany),
      • E. Borguet (Temple University, USA),
      • P. Petersen (Bochum University, Germany)
    • Vibrational Spectroscopy
      • J.M. Lisy (Urbana-Champaign, USA),
      • E. Backus & M. Bonn (Max Planck Institute, Mainz, Germany),
      • Y.R.~Shen (University of California at Berkeley, USA),
      • E. Borguet (Temple University, USA), M. Havenith (Bochum University, Germany),
      • P. Petersen (Bochum University, Germany),
      • A. Rijs & J. Oomens (FELIX Nijmegen, The Netherlands),
      • L. Snoek (Oxford, UK),
      • I. Compagnon (ILM, Lyon),
      • P. Maitre (LCP, Orsay),
      • G. Ohanessian (Ecole Polytechnique, Paris),
      • G. Grégoire & J.P. Schermann (LPL, Villetaneuse)
    • Interfaces & electrochemistry
      • F. Maroun/P. Allongue (Institut Polytechnique de Paris, France),
      • K. Tschulik (Bochum University, Germany)
    • Chemical Reactivity
      • P. Moretto-Capelle (University Toulouse, LCAR),
      • V. Vaida [Boulder, USA]

    Supervisions

    14 Post-Doc researchers  supervised since 2005

    • Burak Ozdamar, (1/2020-1/2022), Aqueous interfaces, funded by Genopole under scheme 'Post-Doc de retour'.
    • Daria Galimberti, (3/2016-8/2019), Non-linear vibrational spectroscopy at ionic liquid/air interface , ANR DYNAWIN funding.
    • V. Brites, (2/2012-7/2014), DFT-MD Spectroscopy and collisional reactivity of strongly anharmonic ionic clusters in relation with IR-PD experiments, ANR SPIONCLUS funding.
    • M.L. Bonnet, (10/2012-9/2013), DFT-MD & DFTB-MD Spectroscopy of strongly anharmonic ionic clusters in relation with IR-MPD experiments, ANR SPIONCLUS funding.
    • B. Tatsis,(3/2011-6/2013), Modelling electrospray ionisation processes of biomolecules, funded by CEA-Saclay and IUF-M-P. Gaigeot contract.
    • A. Sediki, (19/2009-8/2010), Anharmonic vibrational spectroscopy of gas phase peptides in relation with IR-MPD experiments, Temporary Assistant Professor position.
    • D. Bonhommeau,(9/2008-2/2010), Modelling electrospray ionisation processes of biomolecules, funded by Genopole.
    • Y. Moreau, Force field developments, funded by PRES UniverSud Collaborative scheme.
      (9/2008-8/2009)
    • A. Cimas-Samaniego, (5/2007-2/2009), Anharmonic spectroscopy of phosphorylated peptides by ab initio Car-Parrinello molecular dynamics simulations, funded by ANR PROBIO.
    • R. Spezia, (2/2005-6/2006), Ab initio molecular dynamics of the chemical reactivity of cobalt ions with peptides, funded by Tox-Nuc CNRS-CEA Program.
    • Cl. Gutlé,(9/2004-8/2006), Chemical reactivity of ions and biomolecules from ab initio molecular dynamics simulations, gas and liquid phase, Temporary Assistant Professor.
    • C. Marinica,(9/2004-11/2006), Car-Parrinello molecular dynamics simulations and dynamical anharmonic vibrational spectroscopy of peptides, funded by ATIGE-M.P. Gaigeot.
    • M. Souaille, (3/2004-9/2005), Developemnt of a classical molecular dynamics code, MDVRY, funded by ATIGE-M.P. Gaigeot.
    • C. Stia, (9/2004-8/2005), Coulombic explosion in liquid water: investigations by Car-Parrinello MD and TD-DFT-MD simulations, funded by 'Ville de Paris-Call 2005'.

    3 Current PhD students

    • Ylène Aboulfarth, (2020-2023), PhD funded by the Doctoral School STIC 'Sciences et Technologies de l'Information et de la Communication' Paris-Saclay,
      'Graph Theory and exploration of potential energy surfaces', Bi-disciplinary research, Co-PI with Prof D.Barth
    • Vladimir Chantitch, ( 2020-2023), PhD funded by the Doctoral School 'Chemical Sciences' 2MIB Paris-Saclay,
      'Structural and dynamical caracterisation of GlycoAminoGlycans (GAGs) by coupled therory and experiments', Co-PI with Dr J.Y.Salpin
    • Wanlin Chen, (2019-2022), PhD funded by the Doctoral School 'Chemical Sciences' 2MIB Paris-Saclay,
      'AIMD/DFT-MD modelling of nanometric solid-water interfaces for materials design'

    13 Past PhD students

    • Flavio Siro-Brigiano, (2016-2020), PhD funded by Doctoral School 'Chemical Sciences' 2MIB Paris-Saclay,
      'Reactivity at aqueous interfaces by DFT-MD simulations',
      Defended on the 14th December 2020. NNT 2020UPASA001.
    • Fabrizio Creazzo, (2016-2020),PhD funded by LABEX CHARMMMAT,
      'Oxygen evolution reaction at cobalt oxides/water interfaces: heterogeneous electrocatalysis by DFT-MD and metadynamics simulations'.
      Defended on the 3rd July 2020. NNT 2020UPASE012.
    • Louis Potier, (2015-2019), PhD funded by ANR-SLIMCAT.
      'DFT-MD simulations of aluminum oxide/liquid water interfaces for heterogeneous catalysis.'.
      Defended on the 19th Dec 2019. NNT 2019SACLE032.
    • Simone Pezzotti, (2015-2019), PhD funded by ANR-DYNAWIN.
      'DFT-MD simulations and theoretical SFG spectroscopy to characterize H-Bonded networks at aqueous interfaces: from hydrophobic to hydrophilic environments.'
      Defended on the 20th May 2019. NNT 2019SACLE008.
    • Jérôme Mahé,(2014-2017), PhD funded by Doctoral School 'Sciences et Ingénierie', University of Evry.
      'Far infrared/Tera-Hertz spectroscopy in the gas phase: experiments and theory'
      Defended on the 8th Dec 2017. NNT 2017SACLE043.
    • Sana Bougueroua,(2014-2017), PhD funded by LABEX Excellence Center CHARMMMAT. Joint PhD with the Team 'Algorithm and Graph Theory' at the University of Versailles-Paris (UVSQ).
      'Algorithmes pour l'analyse et la prédiction des conformations des systèmes moléculaires en phase gazeuse'.PIs: Prof D. Barth (UVSQ), Prof M.P. Gaigeot (UEVE).
      Defended on the 13th Dec 2017. NNT 2017SACLV099.
    • Sacha Abadie,(2012-2016), PhD funded by ANR-NSF SPIONCLUS.
      'Vibrational excitation of molecules in the gas phase or embedded in matrices by ab initio molecular dynamics.'
      Defended on the 14th Dec 2016. NNT 2016SACLE057.
    • Morgane Laplaud-Pfeiffer, PhD funded by the Doctoral School of ENS Ecole Normale Supérieure de Cachan.
      'Structure, dynamics, reactivity and spectroscopy at solid oxydes-liquid water interfaces.'
      Defended on the 16th Sept 2016. 2016SACLE022.
    • Ana Martin Somer, Joint PhD Spain-France (50%-50%), funded by Spain.
      'Chemical reactivity of doubly charged molecular systems by ab initio molecular dynamics simulations'.
      Defended on the 17th October 2014 (in Spain).
    • Alexandre Quemet,PhD funded by CEA-Saclay.
      'Contribution à la compréhension des réactions ion-gaz dans la cellule de collision réaction des ICP-MS : application à la résolution d'interférences isobariques et poly atomiques pour l'analyse des actinides et des produits de fission'.
      Defended on 1st October 2012.
    • P. Lopez-Tarifa, Joint PhD Spain-France (50%-50%), funded by Spain.
      'TD-DFT of the Coulomb explosion of biomolecules'.
      Defended on the 31st Jan 2011 (in Spain).
    • F. Bellencontre, PhD funded by ATIGE-MP Gaigeot.
      'Contributions to the development of a polarisable force field for the vibrational spectroscopy of biomolecules'.
      Defended on the 20th June 2008.
    • M. Martinez, PhD funded by Doctoral School University Paris 6.
      'Ab initio Simulations of biomolecules. Vibrational modes for IR spectroscopy.'
      Defended on the 27th November 2006.

    43 undergraduate students supervised since 2000

    • Aminata Diallo, M2 'Algorithmique et Modélisation à l'Interface des Sciences', University Paris-Saclay (6 months, 2021)
    • Nitik Bhatia, M1 in Chemistry SERP+ International Track, University Paris-Saclay (1 1/2 months, 2021)
    • YaxinQu, M1 in Materials 'Sciences et Génie des Matériaux', University Paris-Saclay (4 months, 2021)
    • Yassine Naim, M1 in Materials 'Sciences et Génie des Matériaux', University Paris-Saclay (4 months, 2021)
    • Bachira Assimak, M1 in Materials 'Sciences et Génie des Matériaux', University Paris-Saclay (2 months, 2021)
    • Victorien Anne, L3 Physics, University Evry val d'Essonne (3 weeks, 2021)
    • D. Taffner, M2 Advanced Materials, Ecole Polytechnique, (4 months, 2020)
    • L. Richaud-Malbranche, M2 in Analytical Chemistry, University Evry val d'Essonne, Univ Paris-Saclay (6 months, 2020)
    • V. Chantich, M2 Magistère in Chemistry, Master Chimie voie Fr\'ed\'eric Joliot Curie, University Paris-Saclay (6 months, 2020)
    • D. Louaas, 4th year at the Ecole Centrale Lyon Engineer School(6 months, 2020)
    • D. Louaas, 3rd year at the Ecole Centrale Lyon Engineer School(3 months, 2019)
    • G. Singh Sahota, M2 Serp+/Erasmus Mundus in Chemistry, University Paris-Saclay (6 months, 2019)
    • V. Chantich, M1 Magistère in Chemistry, Master Chimie voie Fr\'ed\'eric Joliot Curie, University Paris-Saclay (5 months, 2019)
    • C. Gatines, M1 in Materials 'Sciences et Génie des Matériaux', University Paris-Saclay (5 months, 2019)
    • L. Richaud-Malbranche, M1 in Analytical Chemistry, University Evry val d'Essonne, Univ Paris-Saclay (3 months, 2019)
    • S. Abraham, M1 Molecular Chemistry, Ecole Polytechnique Paris-Saclay (4 months, 2017)
    • H. Decat & N. Balti, L3 Physics, University Evry val d'Essonne (3 weeks, 2017)
    • D. Beeri, Master in Physics, Ruhr University of Bochum, Germany (2 months, 2016)
    • F. Creazzo, M2 Physics, University of Messina, Italy (2 months, 2016)
    • V. Macewicz, M2 Material Sciences, University Paris-Saclay, France (6 months, 2016
    • F. Amendola, M1 Material Sciences, University Paris-Saclay, France (3 months, 2016
    • A. Gueye, L3 Physics, University Evry val d'Essonne (3 weeks, 2016)
    • S. Pezzotti, M2 Chemistry, University of Rome, Italy (2 months, 2015)
    • C. Kalai, M2 Chemistry: Frontiers in Chemistry, University Paris VII Diderot (6 months, 2015)
    • A. Gomis & C. Samb, L3 Physics, University Evry val d'Essonne (3 weeks, 2015)
    • J. Mahé, M2 Chemistry, University Paris Sud Orsay (6 months, 2014), internship funded by the Excellence program LABEX CHARMMMAT
    • K. Goshe, M2 SerpChem Erasmus Mundus, University Paris Sud Orsay (6 months, 2013)
    • M. Laplaud, M2 Chemistry, Spécialité CAPT Chimie Analytique, Physique et Théorique, University Paris 6, Tutorat bibliographique UE Modélisation multi-échelle des systèmes complexes (1 semaine, 2011)
    • M. Laplaud, Etudiante M1 ENS Cachan/Magistère in Chemistry Orsay, Co-supervised with Dr M. Sulpizi University de Cambridge, UK (3 months, 2010)
    • C. Heard, Student from the University of Cambridge-UK, Final Year of Chemistry (Part III Chemistry), co-supervised with Dr M. Miller (University of Cambridge) (6 months, 2009-10)
    • Y. Geha, M2 Physique Fondamentale, Modélisation statistique et algorithmique, University Paris 6 (5 months, 2009)
    • B. Piton, M2 Physique Fondamentale, Modélisation statistique et algorithmique, University Paris 6 (4 months, 2008)
    • P. Ly & C. Ngo, L3 Physics, University Paris 6 (2 weeks, 2008)
    • M. Koita, M1 Physics PCAV, University Evry (2 months, 2008)
    • V.M. Guérin, 'Introduction aux calculs de chimie quantique et dynamique quantique, L3 ENS-Cachan (1 months, 2006)
    • N. Bigaouette, 'Développements théoriques: distributions de Wigner', M1 Physics, University Paris 6 (1 months, 2005)
    • M. Martinez, 'Dynamique moléculaire de fragments de biomolécules : structure de solvatation et spectres vibrationnels', DEA Modélisation Dynamique et Statistique des Systèmes Complexes, University Paris 6 (4 months, 2003)
    • T. Cézard, 'Dynamique moléculaire de petits peptides', Maîtrise de biophysique, University Paris 6 (2 months, 2003)
    • T. Cézard, 'Dynamique moléculaire, principes et applications aux acides nucléiques', stage de bibliographie pour Maîtrise de biophysique, University Paris 6 (2003)
    • S. Gilbert, 'Equations de la dynamique moléculaire', stage de bibliographie pour Maîtrise de biophysique, University Paris 6 (2002)
    • S. Féréol, 'Propriétés structurales et vibrationnelles d'épingles à cheveux d'ARN. Expériences et calculs ab initio', DEA de biophysique, University Paris 6 (2 months, 2001)
    • M. Aoues, 'Contribution à l'analyse structurale de la tétraboucle CUUG par des calculs ab initio', Maîtrise de biophysique, University Paris 6 (2 months, 2000)
    • C. Kadri, H. Ismaël, 'Analyse de l'hydratation des bases de l'ADN par calculs ab initio', Maîtrise de chimie-physique, University Paris 6 (2 months, 2000)
    • B. Boscher, 'Hydratation des acides nucléiques, aspects structuraux des couches de solvatation', stage de bibliographie pour Maîtrise de biophysique Paris 6 (2000)

    Teaching for the last 5 years.

    M2 Level

    • Theory on molecular dynamics simulations, M2 Polymères et Biomatériaux, UEVE, creation (2020-)
    • Molecular Modelling, M2 Erasmus Mundus SerpChem and SERP+ Chemistry, UPSAY, & previously at University Paris Sud Orsay (teaching in english), Cours, creation (2009-)
    • Advanced Solid State Physics, M2 Materials, International Master, UPSAY, Cours + TD, creation (2017-2020)
    • Molecular Simulations, M2 Materials, UPSAY, Cours & TD on computers, creation (2015-2020)

    M1 Level

    • Solid State Physics, M1 Materials, UPSAY, Cours \& TD, creation (2015-)

    L3 Level

    • Statistical Thermodynamics, L3 Physics & Materials, UEVE, Cours & TD, creation (2014-)

    L1 Level

    • General Physics, Cours \& TD and organisation/managing of all TDs, L1 Natural Sciences SDV, UEVE, creation (2020-)

    Supplementary teaching for Doctoral Schools

    • Label de Chimie Théorique de la région parisienne, [M2 and Doctoral School Program in central Paris], since 2008: 'Ab initio molecular dynamics simulations and applications'

    118 papers, 3 book chapters, 4 prefaces, 2 popularizing, 3 interviews, since 1997

      2021  
    1. S. Pezzotti, A. Serva, F. Sebastiani, F. Siro Brigiano, D.R. Galimberti, L. Potier, S. Alfarano, G. Schwaab, M. Havenith, M.-P. Gaigeot.Molecular fingerprints of hydrophobicity at aqueous interfaces from theory and vibrational spectroscopies. J. Phys. Chem. Letters (2021)
      DOI: 10.1021/acs.jpclett.1c00257
    2. M.-P. Gaigeot. Some opinions on MD-based vibrational spectroscopy of gas phase molecules and their assembly: an overview of what has been achieved and where to go. Spectrochimica Acta A 260:119864-883 (2021)
      DOI: 10.1016/j.saa.2021.119864
    3. .R. Alfarano, S. Pezzotti, F. Sebastiani, S. Funke, C. Hoberg, I. Kolling, C.Y. Ma, K. Mauelshagen, T. Ockelmann, G. Schwaab, L. Fu, J.B. Brubach, P. Roy; K. Tschulik, M.-P. Gaigeot, M. Havenith, Stripping off of the Hydration Shells in the Double Layer Formation: Water Networks Matter.
      DOI:10.26434/chemrxiv.13721179
      2020  
    1. O. Kroutil, S. Pezzotti, M.-P. Gaigeot, M. Predota, Phase-sensitive vibrational SFG spectra from simple classical force-fields molecular dynamics simulations. J. Phys. Chem. C. 124:15253-263 (2020)
      DOI:10.1021/acs.jpcc.0c03576
    2. V. Conti Nibali, S. Pezzotti, F. Sebastiani, D.R. Galimberti, G. Schwaab, M. Heyden, M.-P. Gaigeot, M. Havenith, Wrapping up hydrophobic hydration. J. Phys. Chem. Letters 11:4809-4816 (2020)
      DOI: 10.1021/acs.jpclett.0c00846
    3. A. Tuladhar, S. Dewan, S. Pezzotti, F. Siro-Brigiano, F. Creazzo, M.-P. Gaigeot, E. Borguet, Ions Tune Interfacial Water Structure and Modulate Hydrophobic Interactions at Silica Surfaces. J. Am. Chem. Soc. 142:6991-7000 (2020)
      DOI: 10.1021/jacs.9b13273
    4. E. Maggiore, D.R. Galimberti, M. Tommasini, M.-P. Gaigeot, P.M. Ossi, The contribution of surfaces to the Raman spectrum of snow. Appl. Surf. Sci. 515:146029-10 (2020)
      DOI: 10.1016/j.apsusc.2020.146029
    5. F. Creazzo, S. Pezzotti, S. Bougueroua, A. Serva, J. Sponer, F. Saija, G. Cassone, M.-P. Gaigeot, Enhanced conductivity of water at the electrified air-water interface: a DFT-MD characterization. Phys. Chem. Chem. Phys., 22:10438-446 (2020)
      DOI: 10.1039/C9CP06970D
    6. S. Bakels, M.-P. Gaigeot, A.M. Rijs, Gas phase spectroscopy of neutral peptides : Insights from the far IR domain. Chem. Rev. 120: 3233-3260 (2020)
      DOI: 10.1021/acs.chemrev.9b00547
      2019  
    1. M.-A. Hervé du Penhoat, A. Hamila, M.-P. Gaigeot, R. Vuilleumier, K. Fujji, A. Yokoya, M.-F. Politis Ab initio molecular dynamics simulations to interpret the molecular fragmentation induced in deoxyribose by synchrotron soft X-rays. Quantum Beam Sci. 3:24 (2019)
      DOI: 10.3390/qubs3040024
    2. S. Pezzotti, D. R. Galimberti, M.-P. Gaigeot, Deconvolution of BIL-SFG and DL-SFG Spectroscopic Signals Reveal Order/Disorder of Water at the Elusive Aqueous Silica Interface. Phys. Chem. Chem. Phys. 21:22188-22202 (2019)
      DOI: 10.1039/C9CP02766
    3. Y. Fang, D. Lesnicki, K.J. Wall, M.-P. Gaigeot, M. Sulpizi, V. Vaida, V.H. Grassian, Heterogeneous Interactions between Gas-Phase Pyruvic Acid and Hydroxylated Silica Surfaces: A Combined Experi- mental and Theoretical Study. J. Phys. Chem. A. 123:983-991 (2019)
      DOI: 10.1021/acs.jpca.8b10224
    4. D. R. Galimberti, S. Bougueroua, J. Mahé, M. Tommasini, A. M. Rijs, M.-P. Gaigeot, Conformational assignment of gas phase peptides and their H-Bonded complexes using far-IR/THz: IR-UV ion dip experiment, DFT-MD spectroscopy, and Graph Theory for modes assignment. Faraday Discussions, ’Advances in ion spectroscopy: From astrophysics to biology’ 217:67 (2019)
      DOI: 10.1039/C8FD00211H
    5. S. Bakels, E. M. Meijer, M. Greuell, S. B. A. Porskamp, G. Rouwhorst, J. Mahé, M.-P. Gaigeot, A. M. Rijs, Interactions of aggregating peptides probed by IR-UV action spectroscopy. Faraday Discussions ’Advances in ion spectroscopy: From astrophysics to biology’, 217:322 (2019)
      DOI: 10.1039/C8FD00208H
    6. J.D. Cyran, M.A. Donovan, D. Vollmer, F. Siro-Brigiano, S. Pezzotti, D.R. Galimberti, M.-P. Gaigeot, M. Bonn, E.H.G. Backus, Molecular Hydrophobicity at a Hydrophilic Surface. PNAS 116:1520-1525 (2019)
      DOI: 10.1073/pnas.1819000116
    7. F. Creazzo, D.R. Galimberti, S. Pezzotti, M.-P. Gaigeot DFT-MD of the (110)-Co3O4 cobalt oxide semiconductor in contact with liquid water, preliminary chemical and physical insights into the elec- trochemical environment. J. Chem. Phys. 150:041721-18 (2019)
      DOI: 10.1063/1.5053729
      2018  
    1. Roles of Hydration for Inducing Decomposition of 2-Deoxy-D-ribose by Ionization of Oxygen K-Shell Electrons. 
K. Fujii, Y. Izumi, A. Narita, K.K. Ghose, P. Lopez-Tarifa, A. Touati, R. Spezia, R. Vuilleumier, M.-P. Gaigeot, M.-F. Politis, M.-A. Hervé du Penhoat, A.Yokoya. 
Radiat. Res. 189 (3), 264-272, 2018

      DOI : 10.1667/RR14225.1
    2. Structural definition of BIL and DL: a new universal methodology to rationalize non-linear X2(ω) SFG signals at charged interfaces, including X3(ω) contributions.
S. Pezzotti, D.R Galimberti, Y.R. Shen, M.-P. Gaigeot
Phys. Chem. Chem. Phys. 20, 5190-5199, 2018

      DOI :10.1039/C7CP06110B
    3. Combining ab-initio and classical molecular dynamics simulations to unravel the structure of the 2D-HB-network at the air-water interface. Serva A, Pezzotti S, Bougueroua S, Galimberti DR, Gaigeot M-P. Journal of Molecular Structure 2018.
      DOI : 10.1016/j.molstruc.2018.03.074
    4. Graph theory for automatic structural recognition in molecular dynamics simulations. Bougueroua S, Spezia R, Pezzotti S, Vial S, Quessette F, Barth D, Gaigeot MP. Journal of Chemical Physics 2018.
      DOI:10.1063/1.5045818
    5. 2D-HB-Network at the air-water interface: A structural and dynamical characterization by means of ab initio and classical molecular dynamics simulations. Pezzotti S, Serva A, Gaigeot M-P. Journal of Chemical Physics 2018.
      DOI:10.1063/1.5018096
    6. Proton Collision on Deoxyribose Originating from Doubly Ionized Water Molecule Dissociation. Penhoat M-AH, Moraga NR, Gaigeot M-P, Vuilleumier R, Tavernelli I, Politis M-F. Journal of Physical Chemistry A 2018.
      DOI:10.1021/acs.jpca.8b04787
    7. What the Diffuse Layer (DL) Reveals in Non-Linear SFG Spectroscopy. Pezzotti S, Galimberti DR, Shen YR, Gaigeot M-P. Minerals 2018.
      DOI:10.3390/min8070305
    8. Molecular Hydrophobicity at a Hydrophilic Surface. Cyran J.D., Donovan M.A., Vollmer D., Siro-Brigiano F., Pezzotti S., Galimberti D.R., Gaigeot M.P., BonnM., Backus E.H.G. PNAS, 2018.
      DOI:10.1073/pnas.1819000116
    9. Influence of argon and D2 tagging on the hydrogen bond network in Cs+(H2O)3; kinetic trapping below 40 K. Esser, Tim K and Knorke, Harald and Siro-Brigiano, Flavio and Galimberti, Daria Ruth and Asmis, Knut R and Gaigeot, Marie-Pierre and Lisy, James M. Phys. Chem. Chem. Phys., 20:28476-28486, 2018
      DOI: 10.1039/C8CP06020G
      2017  
    1. Mapping gas phase dipeptide motions in the far-infrared and terahertz domain. 
J. Mahé, D.J. Bakker, S. Jaeqx, A.M. Rijs, M.-P. Gaigeot. 
Phys. Chem. Chem. Phys., 19(21), 13778-13787, 2017

      DOI: 10.1039/C7CP00369B
    2. Anharmonic, dynamic and functional level effects in far-infrared spectroscopy: Phenol derivatives.
 D.J. Bakker, Q. Ong, A. Dey, J. Mahé, M.-P. Gaigeot, A.M. Rijs
J. Mol. Spectrosc., 342, 4-16, 2017

      DOI: 10.1016/j.jms.2017.02.004
    3. Combining static and dynamical approaches for infrared spectra calculations of gas phase molecules and clusters.
 D.R. Galimberti, A. Milani, M. Tommasini, C. Castiglioni, M.-P. Gaigeot. 
J. Chem. Theor. Comput., 13(8), 3802-3813, 2017

      DOI: 10.1021/acs.jctc.7b00471
    4. Static vs dynamic DFT prediction of IR spectra of flexible molecules in the condensed phase: The (ClCF2CF(CF3)OCF2CH3) liquid as a test case.
 D.R. Galimberti, A. Milani, M.-P. Gaigeot, S. Radice, C. Tonelli, R. Picozzi, C. Castiglioni, Spectrochim. Acta A, 183, 195-203, 2017

      DOI: 10.1016/j.saa.2017.04.013
    5. 2D H-Bond network as topmost skin to the air-water interface. 
S. Pezzotti, D.R. Galimberti, M.-P. Gaigeot
. J. Phys. Chem. Lett., 8, 3133-3141, 2017

      DOI: 10.1021/acs.jpclett.7b01257
    6. Fingerprints of Inter- and Intra-molecular Hydrogen Bonding in Saligenin-Water Clusters Revealed by Mid- and Far- Infrared Spectroscopy

. D.J. Bakker, A. Dey, D.P. Tabor, Q. Ong, J. Mahé, M.-P. Gaigeot, E.L. Sibert III, A.M. Rijs Phys. Chem. Chem. Phys., 19,20343-20358, 2017

      DOI: 10.1039/c7cp01951c
      2016  
    1. Post-transition state dynamics in gas phase reactivity: importance of bifurcations and rotational activation. 
A. Martin-Somer, M. Yanez, W.L. Hase, M.-P. Gaigeot, R. Spezia. 
J. Chem. Theor. Comput., 12(3), 974-982, 2016

      DOI: 10.1021/acs.jctc.5b01135
    2. Gas phase vibrational spectroscopy of the protonated water pentamer: the role of isomers and nuclear quantum effects. 
M.R. Fagiani, H. Knorke, T.K. Esser, N. Heine, C.T. Wolke, S. Gewinner, W. Schollkopf, M.-P. Gaigeot, R. Spezia, M.A. Johnson, K.R. Asmis
. Phys. Chem. Chem. Phys., 18, 26743-26754, 2016

      DOI: 10.1039/C6CP05217G
    3. pK(a) at quartz/electrolyte interfaces.
 M. Pfeiffer-Laplaud, M.-P. Gaigeot, M. Sulpizi
. J. Phys. Chem. Lett., 7(16), 3229-3234, 2016

      DOI: 10.1021/acs.jpclett.6b01422
    4. Adsorption of singly charged Ions at the hydroxylated (0001) alpha-quartz/water interface. 
M. Pfeiffer-Laplaud, M.-P. Gaigeot
. J. Phys. Chem. C, 120(9), 4866-4880, 2016

      DOI: 10.1021/acs.jpcc.5b10947
    5. Electrolytes at the hydroxylated (0001) alpha-quartz/water interface : location and structural effects on interfacial silanols by DFT-based MD.
M. Pfeiffer-Laplaud, M.-P. Gaigeot
. J. Phys. Chem. C, 120(26), 14034-14047,2016

      DOI: 10.1021/acs.jpcc.6b01819
    6. Water orientation and hydrogen-bond structure at the fluorite/water interface.
 R. Khatib, E.H.G. Backus, M. Bonn, M. J. Perez-Haro, M.-P. Gaigeot, M. Sulpizi
Sci. Rep., 6, 24287, 2016

      DOI: 10.1038/srep24287
      2015  
    1. Stalking higher energy conformers on the potential energy surface of charged species. 
V. Brites, A. Cimas, R. Spezia, N. Sieffert, J.M. Lisy, M.-P. Gaigeot. 
J. Chem. Theor. Comput., 11, 871-883, 2015
      DOI: 10.1021/ct5008197
    2. Investigation of the fragmentation of core-ionised deoxyribose : a study as a function of the tautomeric form.
 M.A.H. du Penhoat, K. Kamol Ghose, M.-P. Gaigeot, R. Vuilleumier, K. Fujii, A. Yokoya, M.-F. Politis. 
Phys. Chem. Chem. Phys., 17, 32375-32383, 2015
      DOI: 10.1039/c5cp05196g
    3. Infrared predissociation vibrational spectroscopy of Li+(H2O)3,4 Ar0,1 reanalyzed using Density Functional Theory Molecular Dynamics. 
V. Brites, J.M. Lisy, M.-P. Gaigeot. 
J. Phys. Chem. A, 119, 2468-2474, 2015
      DOI: 10.1021/jp508699m
    4. Dynamics and thermodynamics of decay in charged clusters. 
M.A. Miller, D.A. Bonhommeau, C.P. Moerland, S.J. Gray, M.-P. Gaigeot
. Mol. Phys., 113, 17, 2428-2434, 2015
      
DOI: 10.1080/00268976.2015.1037805
    5. Can far-IR action spectroscopy and BOMD simulations be conformation selective. 
J. Mahé, S. Jaeqx, A.M. Rijs, M.-P. Gaigeot
. Phys. Chem. Chem. Phys., 17, 25905-25914, 2015
      DOI: 10.1039/C5CP01518A
    6. The bi-modal acidity at the amorphous silica/water interface.
 M. Pfeiffer-Laplaud, D. Costa, F. Tielens, M.-P. Gaigeot, M. Sulpizi. 
J.Phys.Chem.C, 119, 27354-27362, 2015
      DOI: 10.1021/acs.jpcc.5b02854
      2014  
    1. O-H anharmonic vibrational motions in Cl- … (CH3OH)1-2 ionic clusters. Combined IRPD experiments and AIMD simulations.
J.P. Beck, A. Cimas, J.M. Lisy, M.-P. Gaigeot
. Spectrochim. Acta A, 119, 12-17, 2014
      DOI: 10.1016/j.saa.2013.05.073
    2. High energy conformers of M+(APE)(H2O)0-1Ar0-1 clusters revealed by combined IR-PD and DFT-MD anharmonic vibrational spectroscopy.
V. Brites, A.L. Nicely, N. Sieffert, M.-P. Gaigeot, J.M. Lisy
. Phys. Chem. Chem. Phys., 16(26), 13086-13095, 2014

      DOI: 10.1039/c4cp01275e
    3. MDMC2: A molecular dynamics code for investigating the fragmentation dynamics of multiply charged clusters.
D.A. Bonhommeau, M.-P. Gaigeot
. Comput. Phys. Commun., 185(2), 684-694, 2014

      DOI: 10.1016/j.cpc.2013.10.015
    4. Time-dependent Density Functional Theory molecular dynamics simulation of doubly charged uracil in gas phase.
P. Lopez-Tarifa, M.-A.H. du Penhoat, R. Vuilleumier, M.-P. Gaigeot, U. Rothlisberger, I. Tavernelli, A. Le Padellec, J.-P. Champeaux, M. Alcami, P. Moretto-Capelle, F. Martin, M.-F. Politis
. Cent. Eur. J. Phys., 12(2), 97-102, 2014

      DOI: 10.2478/s11534-014-0428-0
    5. A RRKM study and a DFT assessment on gas-phase fragmentation of formamide-M2+ (M = Ca, Sr).
A. Martin-Somer, M.-P. Gaigeot, M. Yanez, R. Spezia
. Phys. Chem. Chem. Phys., 16(28), 14813-14825, 2014

      DOI: 10.1039/c4cp01756k
    6. MCMC2 (version 1.1) : A Monte Carlo code for multiply-charged clusters.
D.A. Bonhommeau, M. Lewerenz, M.-P. Gaigeot. 
Comput. Phys. Commun., 185(3), 1188-1191, 2014

      DOI: 10.1016/j.cpc.2013.09.026
    7. Density Functional Theory across chemistry, physics and biology Introduction.
T. van Mourik, M. Buhl, M.-P. Gaigeot. 
Philos. T. R. Soc. A, 372(2011, SI), 20120488, 2014

      DOI: 10.1098/rsta.2012.0488
    8. Gas-phase peptide structures unraveled by far-IR spectroscopy : combining IR-UV ion-dip experiments with Born-Oppenheimer Molecular Dynamics Simulations.
S. Jaeqx, J. Oomens, A. Cimas, M.-P. Gaigeot, A.M. Rijs. 
Angew. Chemie. Int. Edit., 53(14), 3663-3666, 2014

      DOI: 10.1002/anie.201311189
    9. Modeling proton-induced damage on 2-deoxy-D-ribose. Conformational analysis.
M.A.H. du Penhoat, P. Lopez-Tarifa, K.K. Ghose, Y. Jeanvoine, M.-P. Gaigeot, R. Vuilleumier, M.-F. Politis, M.C. Bacchus-Montabonel
. J. Mol. Model., 20(5), 2221, 2014

      DOI: 10.1007/s00894-014-2221-9
    10. Liquid-solid interfaces : structure and dynamics from spectroscopy and simulations. Preface.
M.-P.Gaigeot, M. Sulpizi. 
J. Phys.-Condens. Mat., 26(24), 240301, 2014

      DOI: 10.1088/0953-8984/26/24/240301
    11. The amorphous silica-liquid water interface studied by ab initio molecular dynamics (AIMD) : local organization in global disorder.
A. Cimas, F. Tielens, M. Sulpizi, M.-P. Gaigeot, D. Costa
. J. Phys.-Condens. Mat., 26(24), 244106, 2014

      DOI: 10.1088/0953-8984/26/24/244106
    12. Unimolecular fragmentation induced by low energy collision : statistically or dynamically driven.
A. Martin-Somer, M. Yanez, M.-P. Gaigeot, R. Spezia. 
J. Phys. Chem. A, 118, 10882-10893, 2014 

      DOI: 10.1021/jp5076059
    13. Distinguishing isobaric phosphate and sulfated carbohydrates by coupling of mass spectrometry with gas phase vibrational spectroscopy.
B. Schindler, J. Joshi, A. Allouche, D. Simon, S. Chambert, V. Brites, M.-P. Gaigeot, I. Compagnon
. Phys. Chem. Chem. Phys., 16, 22131-22138, 2014

      DOI: 10.1039/C4CP02898H
    14. First and second deprotonation of H2SO4 on wet hydroxylated (0001) alpha-quartz.
G. Murdachaew, M.-P. Gaigeot, L. Halonen, R.B. Gerber. 
Phys. Chem. Chem. Phys., 16, 22287-22298, 2014
      
DOI: 10.1039/C4CP02752C
      2013  
    1. Anharmonic vibrations of N-H in Cl- (N-methylacetamide)(1)(H2O)(0-2)Ar-2 cluster ions. Combined IRPD experiments and BOMD simulations.
J.P. Beck, M.-P. Gaigeot, J.M. Lisy
Phys. Chem. Chem. Phys., 15(39), 16736-16745, 2013

      DOI: 10.1039/c3cp52418c
    2. Ultrafast damage following radiation-induced oxidation of uracil in aqueous solution.
 P. Lopez-Tarifa, M.-P. Gaigeot, R. Vuilleumier, I. Tavernelli, M. Alcami, F. Martin, M.A. Hervé du Penhoat, M.-F. Politis
Angew. Chemie. Int. Edit., 52, 3160-3163, 2013

      DOI: 10.1002/anie.201208038
    3. Dissociation of HCl into ions on wet hydroxylated (0001) alpha-Quartz.
G. Murdachaew, M.-P. Gaigeot, L. Halonen, R.B. Gerber
. J. Phys. Chem. Lett., 4(20), 3500-3507, 2013

      DOI: 10.1021/jz4017969
    4. Formation of the OOH(.) radical at steps of the boehmite surface and its inhibition by gallic acid : A theoretical study including DFT-based dynamics.
T. Ribeiro, A. Motta, P. Marcus, M.-P. Gaigeot, X. Lopez, D. Costa
J. Inorg. Biochem., 128(SI), 164-173, 2013

      DOI: 10.1016/j.jinorgbio.2013.07.024
    5. Reactivity of lanthanoid mono-cations with ammonia: a combined inductively coupled plasma mass spectrometry, and computational investigation. 
A. Quemet, P. Vitorge, A. Cimas, S. Liu, J.-Y. Salpin, C. Marsden, J. Tortajada, L. Gagliardi, R. Spezia, M.-P. Gaigeot, R. Brennetot
Int. J. Mass Spectrom., 334, 27-37, 2013
      DOI: 10.1016/j.ijms.2012.10.005
    6. MCMC2: a Monte Carlo code for multiply-charged clusters. D.A. Bonhommeau, M.-P. Gaigeot Comput. Phys. Commun., 184(3), 873-884, 2013
      DOI: 10.1016/j.cpc.2012.10.023
    7. Ultrafast damage following radiation-induced oxidation of uracil in aqueous solution. P. Lopez-Tarifa, M.-P. Gaigeot, R. Vuilleumier, I. Tavernelli, M. Alcami, F. Martin, M.A. Hervé du Penhoat, M.-F. Politis Angew. Chemie. Int., 52, 3160-3163, 2013
      DOI: 10.1002/ange.201208038 
    8. Liquid methanol from DFT and DFT/MM Molecular Dynamics Simulations. N. Sieffert, M. Bühl, M.-P. Gaigeot, C.A. Morrison J. Chem. Theory. Comput., 9, 106, 2013
      DOI: 10.1021/ct300784x
    9. VSFG spectrum of the liquid water-vapor interface from Density Functional Theory based Molecular Dynamics Simulations. L. Sulpizi, M. Salanne, M. Sprik, M.-P. Gaigeot. J. Phys. Chem. Lett., 4, 83-87, 2013
      DOI: 10.1021/jz301858g
    10. O-H anharmonic vibrational motions in Cl- … (CH3OH)1-2 ionic clusters. Combined IRPD experiments and AIMD simulations. J. P. Beck, A. Cimas, J. M. Lisy, M.-P. Gaigeot Spectrochim. Acta A, in press, 2013. 
      DOI: 10.1016/j.saa.2013.05.073 
      2012  
    1. Charge localization in multiply charged clusters and their electrical properties : Some insights into electrospray droplets. D.A. Bonhommeau, R. Spezia, M.-P. Gaigeot J. Chem. Phys., 136(18), 184503-10, 2012
    2. Liquid-solid interfaces : structure and dynamics from spectroscopy and simulations PREFACE. M.-P. Gaigeot, M. Sulpizi J. Phys.-Condens. Mat., 24(12), 120301-2, 2012
    3. Oxide/water interfaces: how the surface chemistry modifies interfacial water properties. M.-P. Gaigeot, M. Sprik, M. Sulpizi J. Phys.-Condens. Mat., 24(12), 124106, 2012
    4. The Silica-Water interface : How the silanols determine the surface acidity and modulate the water properties. M. Sulpizi, M.-P. Gaigeot, M. Sprik J. Chem. Theory Comput., 8(3), 1037-1047, 2012
    5. Improving anharmonic infrared spectra using semiclassically prepared molecular dynamics simulations. N.T. Van-Oanh, C. Falvo, F. Calvo, D. Lauvergnat, M. Basire, M.-P. Gaigeot, P. Parneix Phys. Chem. Chem. Phys., 14(7), 2381-2390, 2012
    6. Varying the charge of small cations in liquid water : Structural, transport and thermodynamical properties. F. Martelli, R. Vuilleumier, J.-P. Simonin, R. Spezia J. Chem. Phys., 137(16), 164501, 2012 (IF 2011 = 3,333) Structure and stability of charged clusters M.A. Miller, D.A. Bonhommeau, C.J. Heard, Y. Shin, R. Spezia, M.-P. Gaigeot J. Phys.-Cond. Matter., 24(28), 284130, 2012
    7. AIMD of the AlOOH boehmite/water interface : role of steps in interfacial Grotthus proton transfers. A. Motta, M.-P. Gaigeot, D. Costa J. Phys. Chem. C, 116(23), 12514-12514, 2012
    8. AIMD evidence of inner sphere adsorption of glycine on a stepped AlOOH surface. A. Motta, M.-P. Gaigeot, D. Costa J. Phys. Chem. C, 116(44), 23418-23427, 2012
      2011  
    1. Ultrafast nonadiabatic fragmentation dynamics of doubly charged Uracil in a gas phase. P. Lopez-Tarifa, M.-A.H. du Penhoat, R. Vuilleumier, M.-P. Gaigeot, I. Tavernelli, A. Le Padellec, J.-P. Champeaux, M. Alcami, P. Moretto-Capelle, F. Martin, M.-F. Politis Phys. Rev. Lett., 107(2), 023202-4, 2011
    2. Modeling the infrared and circular dichroism spectroscopy of a bridged cyclic diamide. M.-P. Gaigeot, N.A. Besley, J.D. Hirst J. Phys. Chem. B, 115(18), 5526-5535, 2011
    3. N–H+ vibrational anharmonicities directly revealed from DFT-based molecular dynamics simulations on the Ala7H+ protonated peptide. A. Sediki, L.C. Snoek, M.-P. Gaigeot Int. J. Mass Spectrom., 308(2-3), Eyer Special Issue, 281-288, 2011
    4. Collision induced dissociation of protonated Urea with N2 : Effects of rotational energy on reactivity and energy transfer via chemical dynamics simulations. Y. Jeanvoine, M.-P. Gaigeot, W.L. Hase, K. Song, R. Spezia Int. J. Mass Spectrom., 308(2-3), Eyer Special Issue, 289-298, 2011
    5. Environmental effects on vibrational properties of carotenoids : Experiments and calculations on peridinin. D. Bovi, A. Mezzetti, R. Vuilleumier, M.-P. Gaigeot, B. Chazallon, R. Spezia, L. Guidoni Phys. Chem. Chem. Phys., 13(47), 20954-20964, 2011
    6. Vibrational spectroscopy of biomolecules by mixed Quantum/Classical Molecular Dynamics. D. Bovi, R. Spezia, A. Mezzetti, R. Vuilleumier, M.-P. Gaigeot, L. Guidoni Eur. Biophys. J. Biophys., 40(supplement 1), 102-102, 2011
      2010  
    1. Theoretical investigation of the ultrafast dissociation of ionised biomolecules immersed in water : direct and indirect effects. M.-P. Gaigeot, P. Lopez-Tarifa, F. Martin, M. Alcami, R. Vuilleumier, I. Tavernelli, M. A. Hervé du Penhoat, M.-F. Politis Mutat. Res-Rev. Mutat., 704(1-3), 45-53, 2010
    2. Theoretical investigation of the ultrafast dissociation of core-ionized biomolecules immersed in liquid water. C.R. Stia, M.-P. Gaigeot, R. Vuilleumier, O.A. Fojon, M. A. Hervé du Penhoat, M.-F. Politis Eur. Phys. J. D, 60(1), 77-83, 2010
    3. Theoretical spectroscopy of floppy peptides at room temperature. A DFTMD perspective : gas and aqueous phase. M.-P. Gaigeot Phys. Chem. Chem. Phys., 12(14), 3336-3359, 2010
    4. DFT-MD and vibrational anharmonicities of a phosphorylated amino acid. Success and failure. A. Cimas, M.-P. Gaigeot Phys. Chem. Chem. Phys., 12(14), 3501, 2010
    5. Density Functional Theory based molecular dynamics study of hydration and electronic properties of aqueous La3+. C. Terrier, P. Vitorge, M.-P. Gaigeot, R. Spezia, R. Vuilleumier J. Chem. Phys., 133(4), 044509-10, 2010
    6. Infrared spectroscopy of the Alanine dipeptide analog in liquid water with DFT-MD. Direct evidence for PII-beta conformations. M.-P. Gaigeot Phys. Chem. Chem. Phys., 12(35), 10198-10209, 2010
    7. Proton transfer from the inactive gas-phase nicotine structure to the bioactive aqueous phase structure. M.-P. Gaigeot, A. Cimas, M. Seydou, J.-Y. Kim, S. Lee, J.-P. Schermann J. Am. Chem. Soc., 132(51), 18067-18077, 2010
    8. Cu2+ binding chalcogen-chalcogen bridges : A problematic case for DFT study. Y. Jeanvoine, R. Spezia J. Mol. Struct. (Theochem), 954(1-3), 7-15, 2010
    9. An ab initio Molecular Dynamics study on the hydrolisis of Po(IV) aquaion in water. R. Ayala, R. Spezia, R. Vuilleumier, J.M. Martinez, R.R. Pappalardo, E. Sanchez Marcos J. Phys. Chem. B, 114(40), 12866-12874, 2010
    10. Temperature effects on Lanthanoids(III) hydration structure and dynamics. M. Duvail, P. Vitorge, R. Spezia Chem. Phys. Lett., 498(1-3), 90-96, 2010
    11. The hydration of lanthanide-chloride salts : A quantum chemical and classical molecular dynamics simulation study. C. Beuchat, D. Hagberg, R. Spezia, L. Gagliardi J. Phys. Chem. B, 114(47), 15590–15597, 2010
    12. Evidence of different stoichiometries for the limiting carbonate complexes across the lanthanide(III) series. V. Philippini, T. Vercouter, P. Vitorge J. Solution Chem., 39(6), 747-769, 2010
    13. Corrigendum to “Understanding reactions with O2 for 90Sr measurements by ICP-MS with collision-reaction cell” by Favre et al. [Int. J. Mass Spectrom. 289 (2010) 177] R. Brennetot, P. Vitorge Int. J. Mass Spectrom., 293(1-3), 56-56, 2010
    14. Protein backbone dynamics simulations using Coarse-Grained bonded potentials and simplified hydrogen bonds. T. Ha-Duong J. Chem. Theory Comput., 6(3), 761-773, 2010
    15. Cobalt toxicity : Chemical and radiological combined effects on HaCaT keratinocyte cell line. N. Gault, C. Sandre, J.-L. Poncy, C. Moulin, J.-L. Lefaix, C. Bresson Toxicol. in vitro, 24(1), 92-98, 2010
      2009  
    1. MDVRY : a polarizable classical molecular dynamics package for biomolecules.M. Souaille, H. Loirat, D. Borgis, M.-P. GaigeotComput. Phys. Commun., 180(2), 276-301, 2009
    2. Vibrational spectra of small protonated peptides from finite temperature MD simulations and IRMPD spectroscopy.A. Cimas, T.D. Vaden, T. S. J. A. de Boer, L.C. Snoek, M.-P. Gaigeot, J. Chem. Theor. Comput., 5(4), 1068-1078, 2009
    3. Ionization and fragmentation of water clusters by fast highly charged ions.L. Adoui, A. Cassimi, B. Gervais, L. Guillaume, S. Legendre, P. Lopez-Tarifa, M.-F. Politis, M.A. Hervé du Penhoat, R. Vuilleumier, M.-P. Gaigeot, I. Tavernelli, M. Alcami, F. MartinJ. Phys. B : At. Mol. Opt. Phys., 42(7), 075101, 2009
    4. Unravelling the conformational dynamics of the aqueous Alanine dipeptide with first principle molecular dynamics.M.-P. Gaigeot, J. Phys. Chem. B, 113(30), 10059-10062, 2009
    5. Molecular dynamics and room temperature vibrational properties of deprotonated phosphorylated serine.A. Cimas, P. Maitre, G. Ohanessian, M.-P. Gaigeot, J. Chem. Theor. Comput., 5(9), 2388-2400, 2009
    6. What first principles molecular dynamics can tell us about EXAFS spectroscopy of radioactive heavy metal cations in water.M. Duvail, P. d’Angelo, M.-P. Gaigeot, P. Vitorge, R. SpeziaRadiochim. Acta, 97(7), 339-346, 2009
      2008  
    1. Time dependent density functional theory molecular dynamics simulations of liquid water radiolysis.I. Tavernelli, M.-P. Gaigeot, R. Vuilleumier, C. Stia, M.A. Hervé du Penhoat, M.-F. PolitisChemPhysChem, 9(14), 2099-2103, 2008
    2. Alanine polypeptide structural fingerprints at room temperature : what can be gained from non harmonic Car-Parrinello molecular dynamics simulations.M.-P. GaigeotJ. Phys. Chem. A., 112(51), 13507-13517, 2008
    3. Solvation effects on structure and dynamics of Co(III)-Cysteine complexes in water : a DFT-based Molecular Dynamics Study.R. Spezia, C. Bresson, C. Den Auwer, M.-P. GaigeotJ. Phys. Chem. B, 112(20), 6490-6499, 2008

    Books

    1. M.-P. Gaigeot Chapter : Spectra of Large Molecules from Direct Dynamics For the book entitled "Vibrational Dynamics of Molecules", edited by Joel M. Bowman, In preparation in 2021,
      DOI : 10.1142/12305
      Worldscientific : 10.1142/12305
    2. M.-P. Gaigeot, M. Sulpizi, Chapter : Structure and dynamics at solid/liquid interfaces For the book entitled "Surface and Interface Science, Vol 7, Liquid and Biological Interfaces", edited by Klaus Wandelt, Wiley-VCH, In Press 2019
    3. M.-P. Gaigeot, M. Sulpizi, Chapter 8: Mineral-water interaction For the book entitled "Molecular Modeling of Geochemical Reactions: An Introduction", edited by James M. Kubicki, Wiley, 2016,
      ISBN: 978-1-118-84508-0.
    4. M.-P. Gaigeot, R. Spezia, Theoretical Methods for vibrational spectroscopy and collision induced dis- sociation in the gas phase Topics in Current Chemistry, Book entitled "IR Spectroscopic Techniques to Study Isolated Biomolecules", edited by A.M. Rijs and J. Oomens, Springer Series TCC 2015
      ISBN 978-3-319-19203-1,
      DOI:10.1007/978-3-319-19204-8
      Chapter 3, "Theoretical Methods for Vibrational Spectroscopy and Collision Induced Dissociation in the Gas Phase",
      DOI:10.1007/128 2014 620

    Prefaces to Guest Edited Issues

    1. J. Blumberger, M.-P. Gaigeot, M. Sulpizi, R. Vuilleumier Preface to Special Issue, Frontiers in molec- ular simulation of solvated ions, molecules and interfaces, Phys. Chem. Chem. Phys. 22:10393-396 (2020)
    2. M.-P. Gaigeot, M. Sulpizi Preface to Special Issue, J. Phys.: Condens. Matter, (2014), , Liquid-Solid interfaces: structure and dynamics from spectroscopy and simulations - II,
      DOI: 10.1088/0953-8984/26/24/240301
    3. T. van Mourik, M. Buhl, M.P. Gaigeot Density-functional theory across chemistry, physics and biology ; Preface to Theme Issue Edited by T. van Mourik, M. Buhl, M.P. Gaigeot (2013) Phil. Trans. Royal Soc. A.,
      DOI: 10.1098/rsta.2012.0488
    4. M.-P. Gaigeot, M. Sulpizi Preface to Special Issue, J. Phys.: Condens. Matter, 24:120301 (2012), Liquid-Solid interfaces: structure and dynamics from spectroscopy and simulations,
      DOI: 10.1088/0953-8984/24/12/120301

    Popularizing

    1. F. Creazzo, G. Cassone, D.R. Galimberti, S. Pezzotti, J. Sponer, M.-P. Gaigeot, Oxygen Evolution Reaction at the (110)-Co3O4 surface by collective contact matrix metadynamics DFT-MD simulations Article for "Les Grands Challenges GENCI Irene 2018-2019". Published in June 2019.
    2. M. Sulpizi, M. Sprik, M.-P. Gaigeot, Spectroscopie VSFG de l’interface eau liquide/air par simulations de dynamique mol ́eculaire ab initio de type DFT-MD Article for "Les Grands Challenges CINES 2010". Published in March 2011.

    Editor

    1. "Encyclopedia of Solid-Liquid Interfaces", Elsevier, Co-Editor with Profs Wandelt (Univ Bonn, Germany), Bussetti (Politecnico Milano, Italy), Mezger (Univ Vienna, Austria), Starr (Helmhotz-Zentrum Berlin, Germany), Bluhm (FHI-MPI, Germany), Andersson (Univ Flinders, Australia)
      In charge of the part "Theoretical description of solid-liquid interfaces" in the book. Works start in 2020.
    2. Theme Issue of the Philosophical Transactions of the RSCon ’Graph theory modeling in computational chemistry’, Co-editor with Prof A. Clark (Univ Washington, USA), Prof D. Barth (UVSQ, Univ Paris- Saclay, France). Works in 2020 for a publication in 2021.
    • 122 Lectures since 2001
    • 70 Invited lectures to International Conferences
    • 25 Invited lectures to National Conferences
    • 18 Lectures at International Conferences
    • 11 Lectures at National Conferences

    Only lectures given by M.-P. Gaigeot, for the last 10 years, are reported below, lectures given by her collaborators and students are not reported. The majority of lectures have been given through invitations.

      2020  

    10 Invitations to International Conferences.
    7 have been postponed to 2021 or 2022 because of the Covid-19 pandemic.

    • Pacifichem 2020, Symposium ’Structure and function of complex molecular clusters - challenges in theory and experiment’, Honolulu, Hawaii, USA, Dec 2020; postponed because of Covid-19 pandemic
    • IRMMW-THz 2020, 45th International Conference on Infrared, Millimeter, and Terahertz Waves, Buffalo NY, USA, Nov 2020; Maintained as a virtual conference held by visio
    • PsiK2020, Symposium ’Interfacial water: structures and dynamics’, EPFL, Lausanne, Switzerland, Sept 2020; postponed because of Covid-19 pandemic
    • WATOC-2020, 12th Triennial Conference of the World Association of Theoretical and Computational Chemists, Vancouver, Canada, August 2020; postponed because of Covid-19 pandemic
    • GRC Gordon Research Conference on Vibrational Spectroscopy, Bryant University in Smithfield, Rhode Island, USA, August 2020; postponed because of Covid-19 pandemic
    • GRC Gordon Research Conference on Water and Aqueous Solutions, Holderness School, New Hampshire, USA, July 2020; postponed because of Covid-19 pandemic
    • Workshop on physics and chemistry of solid/liquid interfaces for energy conversion and storage, ICTP International Centre for Theoretical Physics, Trieste, Italy, May 2020; postponed because of Covid-19 pandemic
    • American Chemical Society ACS, PHYS Division, Symposium ’Graph Theory Underpinning New Domains of Physical Chemistry’, Philadelphia, USA, March 2020; postponed because of Covid-19 pandemic
    • 2020 Mesilla Chemistry Workshop on Aqueous Solution/Oxide Interfaces, New Mexico, USA, Feb 2020
    • GRC Gordon Research Conference on Molecular and Ionic Clsuters, Ventura, California, USA, Jan 2020
      2019  

    7 Invitations to International Conferences.

    • American Chemical Society ACS, PHYS Division, Symposium ’Hydration from the gas to the condensed phase’, San Diego, USA, August 2019: ’Hydration revealed by DFT-MD simulations: from gas phase ionic clusters to mineral-water interfaces’
    • GRC Gordon Research Conference ’Dynamics at surfaces’, Salve Regina University, Newport, USA, July-Aug 2019: ’From horizontal to vertical ordering of water at aqueous interfaces from DFTMD simulations and coupled theoretical/experimental SFG spectroscopy’
    • Non Linear Optics Workshop, Fudan University, Shanghai, China, June 2019: ’From horizontal to vertical ordering of water at aqueous interfaces from DFTMD simulations and coupled theoretical/experimental SFG spectroscopy’
    • Faraday Discussions ’Advances in Ion Spectroscopy from Astrophysics to Biology’, York, UK, April 2019: ’Conformational assignment of gas phase peptides and their H-Bonded complexes using far IR/THz: IR-UV ion dip experiment, DFT-MD spectroscopy, and graph theory for mode assignment’
    • American Chemical Society ACS, PHYS Division, Symposium Frontiers in Vibrational Spectroscopy: Experiment & Theory, Orlando, USA, March-April 2019: ’Recent advances in THz/far-IR vibrational spectroscopy, synergy DFT-MD simulations and experiments’
    • American Physical Society APS, Division of Chemical Physics, Symposium Gas Phase Clusters-Experiment and Theory in Concert, Boston, USA, March 2019: ’Recent advances in THz/far-IR vibrational spectroscopy, synergy DFT-MD simulations and experiments’
    • American Physical Society APS, Division of Chemical Physics, Symposium Bridging the gap between theory and experiment in gas-phase spectroscopy, Boston, USA, March 2019
    • American Chemical Society ACS, PHYS Division, Symposium Frontiers in Vibrational Spectroscopy: Experiment & Theory, Orlando, USA, March-April 2019: ’Electrolytes at air-water and mineral-water interfaces: structure and SFG spectroscopy by AIMD/DFT-MD simulations’
    • American Physical Society APS, Division of Chemical Physics, Symposium Gas Phase Clusters-Experiment and Theory in Concert, Boston, USA, March 2019: ’Finite temperature gas phase anharmonic vibrational spectroscopy with DFT-based MD simulations’

    3 Invitations to national Conference.

    • Institut d’Alembert, Ecole Normale Sup ́erieure Paris-Saclay, Workshop Interaction IDA-LAMBE, Nov 2019: ’Mod ́elisation `a diff ́erentes ́echelles et champs d’application’
    • GDR TheMS, Winter School, Universit ́e Paris Saclay, Nov 2019: ’Born-Oppenheimer DFT-MD simulations: brief review on the basic principles and current research achievements for gas phase molecules/clusters, liquids and inhomogeneous interfaces’
    • GDR SolvATE, 2emes Journ ́ees Scientifiques du GDR 2035 SolvATE, Ecole Normale Sup ́erieure de Lyon, Feb 2019: ’DFT-MD and Cl-MD of oxide-water interfaces reveal interfacial structures, and show the need to go beyond simplified Gouy-Chapman type 1D-models’
      2018  

    8 Invitations to International Conferences.

    • 8th SFG Symposium, Saitama, Japan, Oct 2018: ’Non linear SFG spectroscopy from DFT-MD simulations: chi2(w), chi3(w), hydrophobicity, hydrophilicity at oxide/water and air/water interfaces’
    • Thomas Young Center, Conference The Materials and Molecular Modelling Hub, London, UK, Sept 2018: ’Mineral/water and air/water interfaces from DFT-MD simulations: structure and non linear SFG spectroscopy’
    • Theoretical Chemistry Group Conference 2018, University of Sheffield, England, July 2018: ’Vibrational spectroscopy from DFT-MD simulations : from gas phase to solid/liquid interfaces, challenges’
    • Summer school on ’SolidLiquid Interfaces’, Mainz, Germany, June 2018: ’Modeling solid-liquid interfaces with AIMD simulations: structure, dynamics and SFG spectroscopy’
    • 9th International Meeting on Atomic and Molecular Physics and Chemistry IMAMPC, Berlin, Germany, June 2018: ’THz vibrational spectroscopy of gas phase peptides and clusters’
    • IBBI 2018 International Conference on Isolated Biomolecules and Biomolecular Interactions 2018, April 2018, Texel, The Netherlands: ’THz spectroscopic probing of gas phase molecules structures: combined IR-UV ion dip experiments and DFT-MD simulations’
    • Solid Liquid Interfaces: Challenging Molecular Aspects for Industrial Applications (SLIMAIA), ’Les rencontres scientifiques d’IFPEN ́energies nouvelles’, Rueil-Malmaison, France, March 2018: ’Mineral/water interfaces characterized by Ab Initio Molecular Dynamics: making the link between structure and SFG vibrational spectroscopy’
    • American Chemical Society ACS, GEOChemistry division, New Orleans, USA, March 2018, Invitation to the ’Molecular Processes at MineralWater Interfaces: Linking Theory and Experiments’ : ’Mineral/water interfaces characterized by Ab Initio Molecular Dynamics: making the link between structure and SFG vibrational spectroscopy’.

    3 Invitations to National Conferences.

    • Symposium France-Cor ́ee Programme PHC STAR, Experimental and Theoretical Advances in GasPhase Molecular Spectroscopy, Universit ́e Paris Sud Orsay, Oct 2018: ’Recent advances in THz vibrational spectroscopy, synergy DFT-MD simulations and experiments’
    • GDR Suie & EMIE, Colloque R ́eactivit ́e h ́et ́erog`ene et processus de nucl ́eation dans les milieux atmosph ́eriques, astrochimiques et en combustion, Lille, France, Mai 2018: ’Simulations DFT-MD d’interfaces oxyde/eau liquide et air/eau liquide en lien avec les exp ́eriences de spectroscopie SFG’
    • GDR SolvATE, 1res Journ ́ees Scientifiques du GDR 2035 SolvATE, Universit ́e de Lorraine, Nancy, France, Mai 2018: ’Hydrophobic aqueous interfaces by DFT-MD simulations and vSFG: 2-Dimentional H-Bond networks’ (pr ́esent ́e par S. Pezzotti en l’absence de M.P. Gaigeot)

    2 International Conferences.

    • Workshop on Computational Electrochemistry, CECAM Conference, Aalto University, Finland, July 2018: ’Oxide/water interfaces characterized by Ab Initio Molecular Dynamics simulations: making the link between structure and SFG spectroscopy, and beyond’
    • American Chemical Society ACS, PHYSical division, New Orleans, USA, March 2018, Symposium Understanding the Complexity of the Nano/Bio Interface with Experiments & Computations: ’Air/water and mineral/water interfaces characterized by Ab initio molecular dynamics, and related prebiotic’
      2017  

    7 Invitations to International Conferences.

    • 22nd International Conference on Horizons in Hydrogen Bond Research HBOND2017, Jyvaskyla, Finland, Sept 2017: ’Vibrational probing of hydrogen bonds in complex systems: from gas phase peptides probed in the far IR/THz to interfaces probed by non linear SFG spectroscopy. DFT-based MD simulations for spectroscopy.’
    • Goldschmidt 2017, Paris, France, August 2017: ’Water at Silica/ and Alumina/Liquid Water Interfaces Investigated by DFTMD Simulations: Structure & SFG Vibrational Signatures Revealed’.
    • International Workshop on Nonlinear Optics at Interfaces (Follow up of the Telluride version, in China), Dalian, China, July 2017: ’Silica/water & air/water interfaces investigated by DFT-MD simulations. Structure and SFG spectroscopy revealed in detail. New concepts of BIL & DL: definitions & applications.’
    • International Symposium on Molecular Beams, Nijmegen, The Netherlands, June 2017 : ’Far-IR/THz vibrational spectroscopy of neutral gas phase peptides: combined IR-UV ion dip experiments and DFT-MD simulations.’
    • American Physical Society APS, Division of Chemical Physics, New Orleans, USA, March 2017, Invited talk: ’Water at silica/liquid water interfaces investigated by DFT-MD simulations: structural organisation and SFG vibratinal signatures’
    • Workshop Experimental and computational approaches to understanding aqueous interfaces, Philadelphia, March 2017, Invited Talk: ’Ab initio MD modeling of aqueous interfaces’
    • Gordon Research Conference GRC Gaseous Ions: Structures, Energetics and Reactions, Ventura, USA, Feb 2017, Plenary Lecture: (tentative title) ’Anharmonic vibrational spectroscopy by ab initio MD simulations, a route to farIR and terahertz signatures in the gas phase’

    2 International Conferences.

    • American Chemical Society ACS, GEOChemistry division, San Francisco, USA, April 2017: ’Silica/water interfaces investigated by DFT-MD simulations: structure and SFG spectroscopy revealed in detail’
    • American Chemical Society ACS, PHYSical division, San Francisco, USA, April 2017: ’Non-linear SFG spectroscopy of mineral/water interfaces containing electrolytes & Tera-Hertz spectroscopy in liquid water : DFT-MD theoretical perspective’
      2016  

    6 Invitations to International Conferences.

    • 52nd Symposium on Theoretical Chemistry (STC 2016), Bochum, Germany, Sept 2016, Invited Lecture:’Ab Initio Molecular Dynamics and nonlinear SFG spectroscopy at aqueous interfaces’
    • Gordon Research Conference GRC Vibrational Spectroscopy, University of New England, USA, July 2016, Plenary Lecture: ’Vibrational spectroscopy with ab initio molecular dynamics simulations: from gas phase to solid/liquid interfaces’
    • Goldschmidt 2016, Yokohama, Japan, June 2016: ’Electrolytes at the (0001) alpha-quartz/water interface investigated by DFT-MD simulations’.
    • German Science Foundation (DFG) Research Unit FOR 1376 ”Elementary steps in Electrocatalysis: Theory meets experiment”, Castle Reisensburg, Germany, May 2016, Invited lecture, ’Electrolytes at the (0001) alpha-quartz/water interface investigated by DFT-MD simulations’
    • ACS American Chemical Society, San Diego, USA, March 2016, Symposium Decoding the spectroscopic signatures of large amplitude motions: Challenges and opportunities for theory and experiment, Plenary Lecture: ’Far-IR spectra of neutral gas phase peptides: signatures from combined experiment and theory ’ - Gordon Research Conference GRC Molecular and Ionic Clusters, Ventura, USA, January 2016, Plenary Lecture in Session ’Dynamics in Clusters’: ’DFT-MD simulations for anharmonic vibrational spectroscopy of gas phase molecules and clusters’
    •  

      2015  

    5 Invitations to International Conferences.

    • Simulation of molecular systems for chemistry, materials and biology, Polytecnic School of Milan, Italy, July 2015: Doctoral School Courses. Invited for the Course on ”Molecular dynamics from first principles. Applications from gas phase molecules to solid-liquid interfaces ”, 5h courses
    • 13th International Fischer Symposium, Meeting on nanoscale electrochemistry, Germany, June 2015: invited for a plenary lacture, “Structure, pka, and vibrational spectroscopy of oxide/water interfaces, including electrolytes, from first principles DFT-MD simulations”
    • Graduate School Solvation Science-Summer School, RESOLV Cluster of Excellence, Bochum, Germany, May 2015: invited for a plenary lecture, ’Solvation and vibrational spectroscopy at solid oxyde/liquid water interfaces from AIMD simulations’
    • Sum Frequency Generation Spectroscopy for Science, DFG symposium, Frankfurt, Germany, May 2015: invited for a plenary lecture, ’Structure and vibrational spectra of solid-liquid and liquid-air interfaces, including electrolytes, with DFT-based molecular dynamics simulations’
    • APS American Physical Society, Division of Chemical Physics, Symposium on the Solvation of Ions and Electrons, San Antonio, USA, March 2015: invited for a plenary lecture, ’Solvation and vibrational spectroscopy at solid oxyde/liquid water interfaces from AIMD simulations’.

    1 Invitation to National Conference.

    • Journes éSurfaces Interfaces (JSI), Toulouse, France, Jan 2015: invited for a plenary lecture, ”Oxyde/liquid water interfaces: from interfacial structure to SFG vibrational spectroscopy”

    1 International Conference.

    • Pacifichem, Chemistry in the Pacific, Hawaii, USA, Dec 2015: Session ’Developments in Spectroscopic Investigation of Intermolecular Interactions and Dynamics of Molecular Clusters’ : ’Stalking higher energy conformers on the potential energy surface of charged species’
      2014  

    5 Invitations to International Conferences.

    • ACS (American Chemical Society) Meeting, San Francisco, USA, Aug 2014: Invitation to the symposium ”Modeling and simulations of electrochemical interfaces and materials for energy storage” organised by K. Leung & O. Borodin, COMP Computational Division, “Structure, pKa, and vibrational signatures of oxide/water interfaces, including electrolytes, from first principles DFT-MD simulations”
    • Telluride Science Research Center (TSRC) workshop on “Spectroscopy and Dynamics of Coupled Anharmonic Vibrations of Floppy Molecular Systems”, July 2014: ’DFT-MD simulations and vibrational spectroscopy’
    • International Center for Materials Research (ICMR), Workshop ”Ab-initio description of charged systems and solid/liquid interfaces for semiconductors and electrochemistry”, University of California, Santa-Barbara, July 2014: ’Simulating vibrational spectra at solid-liquid interfaces, including electrolytes, with DFT-based MD simulations’.
    • Electronic Structure: Principles and Applications (ESPA-2014), Badajoz, Spain, July 2014, Plenary Lecture (40’), “Vibrational anharmonic spectroscopy with DFT-MD simulations: from gas phase to solid-liquid & liquid-air interfaces”
    • ACS (American Chemical Society) Meeting, Dallas, USA, March 2014: Invitation to the symposium for the 70th birthday of Prof R.B. Gerber, ”DFT-MD simulations for vibrational spectroscopy: a little insight into finite temperature spectroscopy and anharmonicities”, PHYS Physical Division

    1 Invitation to National Conference.

    • GDR ModMat Mod ́elisation des Matériaux, Atelier “de l’atome au code industriel”, Marseille, Dec 2014: ’Interfaces oxydes/eau liquide: structure, pKa, vibrations’

    1 International Conference.

    • ACS (American Chemical Society) Meeting, Dallas, USA, March 2014: ”Structure, dynamics and vibrational signatures of water at oxide/water interfaces, including electrolytes, from DFT-MD simulations”, GEOC Geochemistry Division
      2013  

    3 Invitations to International Conferences.

    • ICAVS7 7th International Conference on Advanced Vibrational Spectroscopy, Kobe, Japan, August 2013: ’DFT-MD for vibrational spectroscopy: IRMPD in the gas phase, IR in the liquid phase and SFG at interfaces’
    • ScotChem meeting “Modelling the Chemistry and Biochemistry of Condensed Phases”, University of Saint Andrews, Scotland, June 2013: ’Applications of DFT-based MD simulations for vibrational spectroscopy: an overview for gas phase, liquid phase and solid/liquid interfaces.’
    • FELIX kick-off meeting, Nijmegen, The Netherlands, May 2013: ’Theoretical investigations by DFT-MD on IR-MPD & IR-PD spectroscopies and CID-MS/MS processes’

    2 Invitations to National Conferences.

    • Atelier des GDR ModMat et Co-DFT sur La Modelisation des Oxydes, Institut Henri Poincarre, Paris, Sept 2013: ’Oxide/water interfaces: structure, dynamics, chemical reactivity and pKa acidities from DFT-MD simulations’
    • Journee scientifique de la Federation de Chimie Physique Paris Saclay, Orsay, Feb 2013: ’Simulations de spectres vibrationnels par DFT-MD: Phases gazeuse (IR-MPD, IR-PD) et liquide (IR), Interfaces solide/liquide et liquide/air (VSFG)’

    2 International Conferences.

    • ACS (American Chemical Society) Meeting, New orleans, USA, April 2013: ’Oxide/water interfaces: structure, dynamics, chemical reactivity and pKa acidities from DFT-MD simulations’, PHYS Division
    • ACS (American Chemical Society) Meeting, New orleans, USA, April 2013: ’Organisation of water at oxide/water interfaces from DFT-MD simulations. Consequences on the adsorption of peptide molecules at the solid/liquid interface’, GEOC Geochemistry Division

    1 National Conference.

    • Reunion pleniere du GDR 3532 ModMat (Modelisation des Materiaux), Marseille, Feb 2013: 'Interfaces entre des solides d’oxydes et l’eau liquide etudiees par dynamiques moleculaires DFT-MD’
      2012  

    3 Invitations to International Conferences.

    • MRS (Material Research Society), Symposium Advanced Multiscale Materials Simulation-Toward Inverse Materials Computation, Boston USA, Nov 2012: ’Water interfaces from first principles: Structure and Spectroscopy’.
    • Conference “Anharmonicity in medium-sized molecules and clusters”, Marne la Vallee, France, April 2012: ’DFT-based molecular dynamics (DFT-MD) simulations applied to the anharmonic vibrational spectroscopy of floppy peptides and ionic clusters in the gas phase.’
    • Gordon Research Conference, Molecular & Ionic Clusters, Ventura, USA, January 2012, Hot Topic Talk: ’Colliding ions with molecular clusters: modeling cluster ion formation’

    1 Invitation to National Conference.

    • Atelier ’Temperature’ du GDR EMIE, Cabourg, France, Oct 2012: ’Temperature et spectroscopie vibrationnelle de molecules et complexes moleculaires en phase gazeuse. Approches DFT-MD pour l’IR-MPD et l’IR-PD.’

    2 International Conferences.

    • ACS (American Chemical Society) Meeting, San Diego, USA, March 2012: ’Oxide/water interfaces: How the surface chemistry modifies interfacial water properties’, Materials Division
    • ACS (American Chemical Society) Meeting, San Diego, USA, March 2012: ’DFT-based molecular dynamics (DFT-MD) simulations: Anharmonic vibrational spectroscopy of polypeptides in the gas phase and immersed in liquid water’, PHYS Division

    1 National Conference.

    • 'Journees de Modelisation', ENS & ENSCP-Paris, France, 2012 : 'Dynamiques DFT-MD d'interfaces solides d’oxydes/eau liquide: pKa, organisation de l’eau à l’interface, spectrtoscopies vibrationnelles à l’interface, reactivite chimique'
      2011  

    4 Invitations to International Conferences.

    • Third French Chinese Workshop in Theoretical Chemistry, Organised at La Colle sur Loup, Oct 2011: “Anharmonic vibrational spectroscopy and chemical reactivity with DFT-MD simulations”
    • CPMD-2011 Conference “Extending the limits of ab initio Molecular Dynamics Simulations for Materials Science and Biophysics”, Barcelona, Spain, Sept 2011: ”DFT-based molecular dynamics simulations applied to vibrational spectroscopy. Illustrations on floppy polypeptides in the gas phase and immersed in the liquid phase, and on solid-liquid interfaces”
    • WATOC-2011, Ninth Triennial Conference of the World Association of Theoretical and Computational Chemists, Spain, July 2011: “Anharmonic spectroscopy with DFT-based MD”
    • CECAM Workshop “Vibrational Spectroscopy of Complex Systems”, ENS Paris, May 2011: ’DFT-based molecular dynamics (DFT-MD) simulations applied to vibrational spectroscopy of floppy polypeptides in the gas phase and immersed in the liquid phase’

    3 Invitations to National Conferences.

    • Atelier “Modelisation gros grains de systèmes biologiques”, Paris, Nov 2011: “Un modèle très gros grains de nano-gouttes chargees pour l’etude des processus d’electronebullisation en spectrometrie de masse”
    • Ecole RFCT (Reseau Franc ̧ais de Chimie Theorique) “Spectroscopie in Silico”, Dourdan, Nov 2011: “Effet de l’environnement sur les proprietes spectroscopiques”
    • Journee “Atelier Mouvements de Grande Amplitude” GDR Specmo, Orsay, Nov 2011: “Simulations ab initio de dynamique moleculaire DFT-MD, apports pour les mouvements de grande amplitude & spectroscopie vibrationnelle anharmonique”

    1 International Conference.

    • ACS (American Chemical Society) Meeting, Anaheim, USA, March 2011: ’DFT-based molecular dynamics (DFT-MD) simulations applied to vibrational spectroscopy of floppy polypeptides in the gas phase and immersed in the liquid phase’, PHYS Division

    ANR Grants

    • ANR 2015, Program ’Construction of European research network’, Gly-MS
      Period 2016-2018
    • ANR 2014 Internationale France-Allemagne ANR-DFG, Bilateral ANR-DFG funding, DY- NAWIN
      Period 2015-2019
    • ANR 2014 Défi Sociétal 'Stimuler le renouveau industriel', Societal Challenge 'Stimulate Industrial Renewal', SLIMCAT
      Period 2015-2018
    • ANR 2011 Programme Blanc International, Bilateral ANR-NSF funding, SPIONCLUS
      Period 2012-2015
    • ANR 2006 Programme Blanc for fundamental research, PROBIO
      Period 2006-2009

    ATIGE Grants

    • ATIGE 'Action Thématique Incitative de Genopole 2004'
    • Period 2004-2007

    CNRS Grants

    • PICS/IEA-CNRS (Programme International de Coop ́eration Scientifique, International Pro- gram for Scientific Cooperation, funded by CNRS)
    • Period 2018-2020

    LABEX Excellence Program Grants

    • Post-Doctoral funding from LABEX CHARM3AT
      Period 2018-2019
    • PhD funding from LABEX CHARM3AT
      Period 2016-2019
    • PhD funding from LABEX CHARM3AT
      Period 2014-2017
    • Master M2 Internship funding from LABEX CHARM3AT
      Period 2015
    • Master M2 Internship funding from LABEX CHARM3AT
      Period 2014

    PhD grants from Doctoral Schools

    • PhD, Doctoral School STIC ’Sciences et Technologies de l’Information et de la Communica- tion’, University Paris-Saclay
      Period 2020-2023
    • PhD, Doctoral School 2MIB ’Chemical Sciences’, University Paris-Saclay
      Period 2020-2023
    • PhD, Doctoral School 2MIB ’Chemical Sciences’, University Paris-Saclay
      Period 2019-2022
    • PhD, Doctoral School ’Sciences & Ing ́enierie’, University of Evry
      Period 2014-2017
    • PhD, Doctoral School STIC ’Sciences et Technologies de l’Information et de la Communication’, University Paris-Saclay
      Period 2014-2017
    • PhD, ENS Ecole Normale Sup ́erieure de Cachan, Doctoral Program
      Period 2012-2015

    Post-Doctoral grants from diverse French national funding schemes

    • Post-Doc funding from Genopole ’Post-Doc de retour’
      Period 2020-2022
    • co-funded by CEA-Saclay/University of Evry
      Period 2011
    • funding from Genopole ’Post-Doc de retour’
      Period 2008-2010
    • Collaborative funding scheme PRES UniverSud
      Period 2007
    • Ville de Paris
      Period 2005

    Miscalleneous

    • Partner in ’Projet d’Avenir du Département de Chimie Université Paris-Saclay’ MOMEN-TOM 2017
    • France-Berkeley Fund 2015
    • Partenariat Hubert Curien PHC Alliance France-UK 2009-2010
    • PICASSO funding visit scheme France-Spain 2007
    • Participant to the European COST-Action 2007-2011
    • HPC-Europa Collaborative Short Visit Schemes,
    • Member of ECOS-Sud (A0E204-Argentina)
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