Eric MICHOULIER
Présentation
-Molecular dynamics -Molecular dynamics with tensorial electronic friction -Parametrization of force field -Integration of polarization implicitly or explicitly -Semi-empirical electronic structure calculation, specifically at SCC-DFTB level -Define empirical parameters to calculate SCC-DFTB atomic charges -Ionization of systems -Excited charge transfer states To summarize, my interest is in the study of phenomena (reactivity, diffusion, interaction, parametrization) involving the modeling of molecular systems.Whether during my P2N (Physics, Numerical Physics) master's internship or during my doctoral research work, I worked on solving various problems requiring the understanding of physical phenomena as well as the use of different languages. programming, software to solve equations or process data. The scientific points of which I have acquired solid skills are the following:
Publications
Publications
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New generation of composite substrates based on a layer of LiTaO3 on silicon for surface acoustic waves componentsForum Acusticum, Dec 2020, Lyon, France. pp.2527-2533, ⟨10.48465/fa.2020.0157⟩ |
Theoretical description of interstellar ices from a multimethod approachAtelier-glaces : Les glaces astrophysiques: observations, modèles, expériences de laboratoires, Oct 2019, Paris, France |
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PAHs adsorbed on interstellar ice: Structures, energetics and IR spectra from a multi-method theoretical study256th ACS National Meeting, Aug 2018, Boston, United States |
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Adsorption of PAHs on interstellar ice viewed from molecular dynamicsAstrochemical conference KIDA2017, Sep 2017, Bordeaux, France |
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Adsorption of PAHs on interstellar ice viewed from molecular dynamicRéunion plénière – Forum jeunes chercheurs du GdR de Spectroscopie Moléculaire SPECMO, PhLAM laboratory, May 2017, Lille, France |
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Adsorption of PAHs on interstellar ice viewed from molecular dynamicsThe Astrochemical Week COST Action CM1401, Jan 2017, Faro, Portugal |
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Modélisation de l’adsorption et de la spectroscopie de HAPs à la surface de la glace interstellaireAnnual meeting of the GDR EMIE 2016, Sep 2016, Dinard, France |
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Modeling the adsorption of polycyclic carbonated molecules on interstellar ices7th International Meeting on Atomic and Molecular Physics and Chemistry (IMAMPC2016), Jun 2016, Le Havre, France |
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Modeling the adsorption of polycyclic carbonated molecules on interstellar ices25th International Symposium on Polycyclic Aromatic Compounds, ISPAC 2015, Sep 2015, Bordeaux, France |
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Characterization of the Thermal Dependence of SAW Stress Sensitivity10ème Congrès Français d'Acoustique, Apr 2010, Lyon, France |
Photochemistry of PAH in water ice and of PAH:water complexes. Reaction mechanisms and astrophysical implications.The Astrochemical Week COST Action CM1401, Jan 2017, Faro, Portugal. , 2017 |
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Theoretical study of Cl<sub>2</sub>-H<sub>2</sub>O interactionRéunion WP1 CLIMIBIO, Jun 2017, Lille, France. , 2017 |
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Adsorption of PAHs on interstellar ice viewed from molecular dynamicsCECAM workshop: Challenges in reaction dynamics of gas-surface interactions and methodological advances in dissipative and non-adiabatic processes, Jun 2017, Toulouse, France. , 2017 |
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PAHs adsorbed on interstellar ice: a multi-method theoretical studyAstroLille 2016 - Colloque bi-annuel du programme national INSU/PCMI, Oct 2016, Lille, France. , 2016 |
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Photochemistry of water:PAH complexes and ice mixtures: the role of molecular orientation in reactivityAstroLille 2016 - Colloque bi-annuel du programme national INSU/PCMI, Oct 2016, Lillle, France. , 2016 |
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Modeling of the reactivity of polycyclic carbonated molecules on grains for interstellar and atmospheric chemistryNext generation quantum based molecular dy-namics: challenges and perspectives, Jul 2015, Bremen, Germany. |
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Modeling of the reactivity of polycyclic carbonated molecules on grains for interstellar and atmospheric chemistryGDR EMIE - Réunion plénière 2015 , May 2015, Biaritz, France. |
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Influence de la glace d’eau sur les propriétés spectroscopiques et énergétiques d’hydrocarbures aromatiques polycycliquesChimie-Physique [physics.chem-ph]. Université de Lille 1 - Sciences et Technologies, 2017. Français. ⟨NNT : ⟩ |