| A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks PF Loos, A Scemama, A Blondel, Y Garniron, M Caffarel, D Jacquemin Journal of chemical theory and computation 14 (8), 4360-4379, 2018 | 305 | 2018 |
| A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Medium Sized Molecules PF Loos, F Lipparini, M Boggio-Pasqua, A Scemama, D Jacquemin Journal of Chemical Theory and Computation 16 (3), 1711-1741, 2020 | 192 | 2020 |
| Reference energies for double excitations PF Loos, M Boggio-Pasqua, A Scemama, M Caffarel, D Jacquemin Journal of chemical theory and computation 15 (3), 1939-1956, 2019 | 176 | 2019 |
| Using perturbatively selected configuration interaction in quantum Monte Carlo calculations E Giner, A Scemama, M Caffarel Canadian Journal of Chemistry 91 (9), 879-885, 2013 | 163 | 2013 |
| Quantum package 2.0: An open-source determinant-driven suite of programs Y Garniron, T Applencourt, K Gasperich, A Benali, A Ferté, J Paquier, ... Journal of chemical theory and computation 15 (6), 3591-3609, 2019 | 159 | 2019 |
| The Quest For Highly Accurate Excitation Energies: A Computational Perspective PF Loos, A Scemama, D Jacquemin The Journal of Physical Chemistry Letters 11 (6), 2374-2383, 2020 | 149 | 2020 |
| Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory Y Garniron, A Scemama, PF Loos, M Caffarel The Journal of chemical physics 147 (3), 2017 | 143 | 2017 |
| QUESTDB: a database of highly-accurate excitation energies for the electronic structure community M Véril, A Scemama, M Caffarel, F Lipparini, M Boggio-Pasqua, ... arXiv preprint arXiv:2011.14675, 2020 | 136 | 2020 |
| Selected configuration interaction dressed by perturbation Y Garniron, A Scemama, E Giner, M Caffarel, PF Loos The Journal of Chemical Physics 149 (6), 2018 | 131 | 2018 |
| Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions E Giner, A Scemama, M Caffarel The Journal of Chemical Physics 142 (4), 2015 | 104 | 2015 |
| A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Exotic Molecules and Radicals PF Loos, A Scemama, M Boggio-Pasqua, D Jacquemin arXiv preprint arXiv:2003.04183, 2020 | 84 | 2020 |
| Communication: Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule M Caffarel, T Applencourt, E Giner, A Scemama The Journal of Chemical Physics 144 (15), 2016 | 76 | 2016 |
| Perturbatively selected configuration-interaction wave functions for efficient geometry optimization in quantum Monte Carlo M Dash, S Moroni, A Scemama, C Filippi Journal of chemical theory and computation 14 (8), 4176-4182, 2018 | 74 | 2018 |
| Maximum probability domains from Quantum Monte Carlo calculations A Scemama, M Caffarel, A Savin Journal of Computational Chemistry 28 (1), 442-454, 2007 | 72 | 2007 |
| Excitation energies from diffusion Monte Carlo using selected configuration interaction nodes A Scemama, A Benali, D Jacquemin, M Caffarel, PF Loos The Journal of Chemical Physics 149 (3), 2018 | 69 | 2018 |
| Modeling charge resonance in cationic molecular clusters: combining DFT-tight binding with configuration interaction M Rapacioli, F Spiegelman, A Scemama, A Mirtschink Journal of chemical theory and computation 7 (1), 44-55, 2011 | 68 | 2011 |
| Deterministic construction of nodal surfaces within quantum Monte Carlo: the case of FeS A Scemama, Y Garniron, M Caffarel, PF Loos American Chemical Society, 2018 | 62 | 2018 |
| Electron pair localization function: a practical tool to visualize electron localization in molecules from quantum Monte Carlo data. A Scemama, P Chaquin, M Caffarel The Journal of chemical physics 121 (4), 1725, 2004 | 61 | 2004 |
| Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries M Dash, J Feldt, S Moroni, A Scemama, C Filippi Journal of chemical theory and computation 15 (9), 4896-4906, 2019 | 60 | 2019 |
| Theoretical study of the structure and properties of polyynes and monocyano-and dicyanopolyynes: Predictions for long chain compounds A Scemama, P Chaquin, MC Gazeau, Y Bénilan The Journal of Physical Chemistry A 106 (15), 3828-3837, 2002 | 52 | 2002 |
Michel CaffarelCNRS-Université de ToulouseVerified email at irsamc.ups-tlse.fr