Bastien Casier
Maître de conférences
CNU : SECTION 31 - CHIMIE THEORIQUE, PHYSIQUE, ANALYTIQUE
Laboratoire / équipe
Publications
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"citationRef_s":"<i>2èmes Journées Plénières du GDR IAMAT 2024</i>, Groupement de Recherche \"Intelligence Artificielle en sciences des MATériaux\" (GDR 2123), Jul 2024, Toulouse (FR), France",
"citationFull_s":"Elohan Veillon, Astrid Klipfel, Bastien Casier, Zied Bouraoui, Adlane Sayede. An ab-initio screening pipeline to evaluate metrics used in generative ML models for materials. <i>2èmes Journées Plénières du GDR IAMAT 2024</i>, Groupement de Recherche \"Intelligence Artificielle en sciences des MATériaux\" (GDR 2123), Jul 2024, Toulouse (FR), France. <a target=\"_blank\" href=\"https://univ-artois.hal.science/hal-04646126v1\">⟨hal-04646126⟩</a>",
"title_s":["An ab-initio screening pipeline to evaluate metrics used in generative ML models for materials"],
"authFullName_s":["Elohan Veillon","Astrid Klipfel","Bastien Casier","Zied Bouraoui","Adlane Sayede"],
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"citationRef_s":"<i>Journées Scientifiques ThéMoSia, Université Paris Cité</i>, Jun 2023, Paris, France",
"citationFull_s":"Bastien Casier, Elohan Veillon, Adlane Sayede. FCInet: A classification neural network to describe the configuration interaction space. <i>Journées Scientifiques ThéMoSia, Université Paris Cité</i>, Jun 2023, Paris, France. <a target=\"_blank\" href=\"https://univ-artois.hal.science/hal-04385761v1\">⟨hal-04385761⟩</a>",
"title_s":["FCInet: A classification neural network to describe the configuration interaction space"],
"authFullName_s":["Bastien Casier","Elohan Veillon","Adlane Sayede"],
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"citationRef_s":"<i>Journal of Chemical Theory and Computation</i>, 2023, 19 (9), pp.2484-2490. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.jctc.2c01216\">⟨10.1021/acs.jctc.2c01216⟩</a>",
"citationFull_s":"Basile Herzog, Bastien Casier, Sébastien Lebègue, Dario Rocca. Solving the Schrödinger Equation in the Configuration Space with Generative Machine Learning. <i>Journal of Chemical Theory and Computation</i>, 2023, 19 (9), pp.2484-2490. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.jctc.2c01216\">⟨10.1021/acs.jctc.2c01216⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04684996v1\">⟨hal-04684996⟩</a>",
"title_s":["Solving the Schrödinger Equation in the Configuration Space with Generative Machine Learning"],
"authFullName_s":["Basile Herzog","Bastien Casier","Sébastien Lebègue","Dario Rocca"],
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"citationRef_s":"<i>Journal of Chemical Theory and Computation</i>, 2022, 18 (3), pp.1382-1394. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.jctc.1c01034\">⟨10.1021/acs.jctc.1c01034⟩</a>",
"citationFull_s":"Basile Herzog, Maurício Chagas da Silva, Bastien Casier, Michael Badawi, Fabien Pascale, et al.. Assessing the Accuracy of Machine Learning Thermodynamic Perturbation Theory: Density Functional Theory and Beyond. <i>Journal of Chemical Theory and Computation</i>, 2022, 18 (3), pp.1382-1394. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.jctc.1c01034\">⟨10.1021/acs.jctc.1c01034⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-04685015v1\">⟨hal-04685015⟩</a>",
"title_s":["Assessing the Accuracy of Machine Learning Thermodynamic Perturbation Theory: Density Functional Theory and Beyond"],
"authFullName_s":["Basile Herzog","Maurício Chagas da Silva","Bastien Casier","Michael Badawi","Fabien Pascale","Tomáš Bučko","Sébastien Lebègue","Dario Rocca"],
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"citationRef_s":"<i>Chemical Physics</i>, 2021, 541, pp.111031. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.chemphys.2020.111031\">⟨10.1016/j.chemphys.2020.111031⟩</a>",
"citationFull_s":"Bastien Casier, Stéphane Carniato, Tsveta Miteva, Nicolas Sisourat, Nathalie Capron. Ionization energies of hydrogen-bonded dimers with the outer-valence Green’s function method. <i>Chemical Physics</i>, 2021, 541, pp.111031. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.chemphys.2020.111031\">⟨10.1016/j.chemphys.2020.111031⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-03962820v1\">⟨hal-03962820⟩</a>",
"title_s":["Ionization energies of hydrogen-bonded dimers with the outer-valence Green’s function method"],
"authFullName_s":["Bastien Casier","Stéphane Carniato","Tsveta Miteva","Nicolas Sisourat","Nathalie Capron"],
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"citationRef_s":"<i>Journal of Computational Chemistry</i>, 2021, 42 (20), pp.1390--1401. <a target=\"_blank\" href=\"https://dx.doi.org/10.1002/jcc.26550\">⟨10.1002/jcc.26550⟩</a>",
"citationFull_s":"Bastien Casier, Mauricio Chagas Da Silva, Michael Badawi, Fabien Pascale, Tomáš Bučko, et al.. Hybrid Localized Graph Kernel for Machine Learning Energy-related Properties of Molecules and Solids. <i>Journal of Computational Chemistry</i>, 2021, 42 (20), pp.1390--1401. <a target=\"_blank\" href=\"https://dx.doi.org/10.1002/jcc.26550\">⟨10.1002/jcc.26550⟩</a>. <a target=\"_blank\" href=\"https://hal.univ-lorraine.fr/hal-03603262v1\">⟨hal-03603262⟩</a>",
"title_s":["Hybrid Localized Graph Kernel for Machine Learning Energy-related Properties of Molecules and Solids"],
"authFullName_s":["Bastien Casier","Mauricio Chagas Da Silva","Michael Badawi","Fabien Pascale","Tomáš Bučko","Sébastien Lebègue","Dario Rocca"],
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"citationRef_s":"<i>The Journal of Chemical Physics</i>, 2020, 152 (23), pp.234103. <a target=\"_blank\" href=\"https://dx.doi.org/10.1063/5.0009264\">⟨10.1063/5.0009264⟩</a>",
"citationFull_s":"Bastien Casier, Stéphane Carniato, Tsveta Miteva, Nathalie Capron, Nicolas Sisourat. Using principal component analysis for neural network high-dimensional potential energy surface. <i>The Journal of Chemical Physics</i>, 2020, 152 (23), pp.234103. <a target=\"_blank\" href=\"https://dx.doi.org/10.1063/5.0009264\">⟨10.1063/5.0009264⟩</a>. <a target=\"_blank\" href=\"https://hal.sorbonne-universite.fr/hal-02947864v1\">⟨hal-02947864⟩</a>",
"title_s":["Using principal component analysis for neural network high-dimensional potential energy surface"],
"authFullName_s":["Bastien Casier","Stéphane Carniato","Tsveta Miteva","Nathalie Capron","Nicolas Sisourat"],
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"citationRef_s":"Chimie-Physique [physics.chem-ph]. Sorbonne Université, 2019. Français. <a target=\"_blank\" href=\"https://www.theses.fr/2019SORUS052\">⟨NNT : 2019SORUS052⟩</a>",
"citationFull_s":"Bastien Casier. Étude AIM et expérience pompe-sonde de la réaction de tautomérie céto-énolique dans l’acétylacétone. Chimie-Physique [physics.chem-ph]. Sorbonne Université, 2019. Français. <a target=\"_blank\" href=\"https://www.theses.fr/2019SORUS052\">⟨NNT : 2019SORUS052⟩</a>. <a target=\"_blank\" href=\"https://theses.hal.science/tel-03406142v1\">⟨tel-03406142⟩</a>",
"title_s":["Étude AIM et expérience pompe-sonde de la réaction de tautomérie céto-énolique dans l’acétylacétone","AIM Study and pumb-probe experiment for the keto-enol reaction in acetylacetone"],
"authFullName_s":["Bastien Casier"],
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"producedDateY_i":2019
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"citationRef_s":"<i>Physical Chemistry Chemical Physics</i>, 2018, 20 (1), pp.695-695. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/c7cp90269g\">⟨10.1039/c7cp90269g⟩</a>",
"citationFull_s":"Nathalie Capron, Bastien Casier, Nicolas Sisourat, Maria Novella Piancastelli, Marc Simon, et al.. Correction: Probing keto–enol tautomerism using photoelectron spectroscopy. <i>Physical Chemistry Chemical Physics</i>, 2018, 20 (1), pp.695-695. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/c7cp90269g\">⟨10.1039/c7cp90269g⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-03965062v1\">⟨hal-03965062⟩</a>",
"title_s":["Correction: Probing keto–enol tautomerism using photoelectron spectroscopy"],
"authFullName_s":["Nathalie Capron","Bastien Casier","Nicolas Sisourat","Maria Novella Piancastelli","Marc Simon","Stéphane Carniato"],
"halId_s":"hal-03965062",
"docType_s":"ART",
"producedDateY_i":2018
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"citationRef_s":"<i>ChemPhysChem</i>, 2015, 17 (30), pp.19991-19996. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/C5CP02023A\">⟨10.1039/C5CP02023A⟩</a>",
"citationFull_s":"Nathalie Capron, Bastien Casier, Nicolas Sisourat, Maria Novella Piancastelli, Marc Simon, et al.. Probing keto–enol tautomerism using photoelectron spectroscopy. <i>ChemPhysChem</i>, 2015, 17 (30), pp.19991-19996. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/C5CP02023A\">⟨10.1039/C5CP02023A⟩</a>. <a target=\"_blank\" href=\"https://hal.sorbonne-universite.fr/hal-01198819v1\">⟨hal-01198819⟩</a>",
"title_s":["Probing keto–enol tautomerism using photoelectron spectroscopy"],
"authFullName_s":["Nathalie Capron","Bastien Casier","Nicolas Sisourat","Maria Novella Piancastelli","Marc Simon","Stéphane Carniato"],
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"producedDateY_i":2015
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