BC

Bastien Casier

Assistant Professor
9
Documents
Affiliations actuelles
  • Unité de Catalyse et Chimie du Solide - UMR 8181 (UCCS)
  • Unité de Catalyse et Chimie du Solide - Equipes du Site Artois (UCCS Artois)
Identifiants chercheurs

Domaines de recherche

Chimie théorique et/ou physique Intelligence artificielle [cs.AI] Science des matériaux [cond-mat.mtrl-sci]

Compétences

Computational chemistry Quantum chemistry Molecular dynamics Machine learning Electronic correlation Configuration interaction Density functional theory

Publications

Publications

Machine Learning Assisted Selective Configuration Interaction for Accurate Ground and Excited State Calculations

Bastien Casier , Maissa El Hamdi , Basile Herzog

Journal of Chemical Theory and Computation, In press, ⟨10.1021/acs.jctc.5c01652⟩

Article dans une revue hal-05491511v1
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Solving the Schrödinger Equation in the Configuration Space with Generative Machine Learning

Basile Herzog , Bastien Casier , Sébastien Lebègue , Dario Rocca

Journal of Chemical Theory and Computation, 2023, 19 (9), pp.2484-2490. ⟨10.1021/acs.jctc.2c01216⟩

Article dans une revue hal-04684996v1
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Assessing the Accuracy of Machine Learning Thermodynamic Perturbation Theory: Density Functional Theory and Beyond

Basile Herzog , Maurício Chagas da Silva , Bastien Casier , Michael Badawi , Fabien Pascale et al.

Journal of Chemical Theory and Computation, 2022, 18 (3), pp.1382-1394. ⟨10.1021/acs.jctc.1c01034⟩

Article dans une revue hal-04685015v1

Ionization energies of hydrogen-bonded dimers with the outer-valence Green’s function method

Bastien Casier , Stéphane Carniato , Tsveta Miteva , Nicolas Sisourat , Nathalie Capron

Chemical Physics, 2021, 541, pp.111031. ⟨10.1016/j.chemphys.2020.111031⟩

Article dans une revue hal-03962820v1
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Hybrid Localized Graph Kernel for Machine Learning Energy-related Properties of Molecules and Solids

Bastien Casier , Mauricio Chagas Da Silva , Michael Badawi , Fabien Pascale , Tomáš Bučko et al.

Journal of Computational Chemistry, 2021, 42 (20), pp.1390--1401. ⟨10.1002/jcc.26550⟩

Article dans une revue hal-03603262v1
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Using principal component analysis for neural network high-dimensional potential energy surface

Bastien Casier , Stéphane Carniato , Tsveta Miteva , Nathalie Capron , Nicolas Sisourat

The Journal of Chemical Physics, 2020, 152 (23), pp.234103. ⟨10.1063/5.0009264⟩

Article dans une revue hal-02947864v1

Correction: Probing keto–enol tautomerism using photoelectron spectroscopy

Nathalie Capron , Bastien Casier , Nicolas Sisourat , Maria Novella Piancastelli , Marc Simon et al.

Physical Chemistry Chemical Physics, 2018, 20 (1), pp.695-695. ⟨10.1039/c7cp90269g⟩

Article dans une revue hal-03965062v1
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Probing keto–enol tautomerism using photoelectron spectroscopy

Nathalie Capron , Bastien Casier , Nicolas Sisourat , Maria Novella Piancastelli , Marc Simon et al.

ChemPhysChem, 2015, 17 (30), pp.19991-19996. ⟨10.1039/C5CP02023A⟩

Article dans une revue hal-01198819v1