| Using principal component analysis for neural network high-dimensional potential energy surface B Casier, S Carniato, T Miteva, N Capron, N Sisourat The Journal of Chemical Physics 152 (23), 2020 | 13 | 2020 |
| Solving the Schrödinger Equation in the Configuration Space with Generative Machine Learning B Herzog, B Casier, S Lebègue, D Rocca Journal of Chemical Theory and Computation 19 (9), 2484-2490, 2023 | 12 | 2023 |
| Assessing the accuracy of machine learning thermodynamic perturbation theory: Density functional theory and beyond B Herzog, M Chagas da Silva, B Casier, M Badawi, F Pascale, T Bucko, ... Journal of Chemical Theory and Computation 18 (3), 1382-1394, 2022 | 10 | 2022 |
| Keto–enol tautomerism in micro-hydrated acetylacetone: An atoms-in-molecules study B Casier, N Sisourat, S Carniato, N Capron Theoretical Chemistry Accounts 137, 1-10, 2018 | 6 | 2018 |
| Probing keto–enol tautomerism using photoelectron spectroscopy N Capron, B Casier, N Sisourat, MN Piancastelli, M Simon, S Carniato Physical Chemistry Chemical Physics 17 (30), 19991-19996, 2015 | 6* | 2015 |
| Hybrid localized graph kernel for machine learning energy‐related properties of molecules and solids B Casier, M Chagas da Silva, M Badawi, F Pascale, T Bučko, S Lebègue, ... Journal of Computational Chemistry 42 (20), 1390-1401, 2021 | 2 | 2021 |
| Ionization energies of hydrogen-bonded dimers with the outer-valence Green’s function method B Casier, S Carniato, T Miteva, N Sisourat, N Capron Chemical Physics 541, 111031, 2021 | | 2021 |
| Étude AIM et expérience pompe-sonde de la réaction de tautomérie céto-énolique dans l’acétylacétone B Casier Sorbonne université, 2019 | | 2019 |
| Développement d’une méthode Full-CI sélective par Machine Learning B Casier | | |
| Machine Learning Development for a Smart Selective Full-CI Method B Casier | | |
Dario RoccaQC Ware Corporation, Palo AltoE-mail megerősítve itt: qcware.com
