| Theoretical investigation of the energies and geometries of photoexcited uranyl (VI) ion: A comparison between wave-function theory and density functional theory F Réal, V Vallet, C Marian, U Wahlgren The Journal of chemical physics 127 (21), 2007 | 91 | 2007 |
| An investigation of the accuracy of different DFT functionals on the water exchange reaction in hydrated uranyl (VI) in the ground state and the first excited state P Wåhlin, C Danilo, V Vallet, F Réal, JP Flament, U Wahlgren Journal of Chemical Theory and Computation 4 (4), 569-577, 2008 | 75 | 2008 |
| Benchmarking Electronic Structure Calculations on the Bare UO22+ Ion: How Different are Single and Multireference Electron Correlation Methods? F Réal, ASP Gomes, L Visscher, V Vallet, E Eliav The Journal of Physical Chemistry A 113 (45), 12504-12511, 2009 | 72 | 2009 |
| On the universality of the long-/short-range separation in multiconfigurational density-functional theory. II. Investigating f actinide species E Fromager, F Réal, P Wåhlin, U Wahlgren, HJA Jensen The Journal of chemical physics 131 (5), 2009 | 66 | 2009 |
| Quantum chemical and molecular dynamics study of the coordination of Th (IV) in aqueous solvent F Réal, M Trumm, V Vallet, B Schimmelpfennig, M Masella, JP Flament The Journal of Physical Chemistry B 114 (48), 15913-15924, 2010 | 62 | 2010 |
| Towards systematically improvable models for actinides in condensed phase: the electronic spectrum of uranyl in Cs 2 UO 2 Cl 4 as a test case ASP Gomes, CR Jacob, F Réal, L Visscher, V Vallet Physical Chemistry Chemical Physics 15 (36), 15153-15162, 2013 | 55 | 2013 |
| Aqueous chemistry of Ce (IV): estimations using actinide analogues R Marsac, F Réal, NL Banik, M Pédrot, O Pourret, V Vallet Dalton Transactions 46 (39), 13553-13561, 2017 | 54 | 2017 |
| An ab Initio Theoretical Study of the Electronic Structure of UO2+ and [UO2(CO3)3]5− F Ruipérez, C Danilo, F Réal, JP Flament, V Vallet, U Wahlgren The Journal of Physical Chemistry A 113 (8), 1420-1428, 2009 | 50 | 2009 |
| Modeling the hydration of mono-atomic anions from the gas phase to the bulk phase: The case of the halide ions F−, Cl−, and Br− M Trumm, YOG Martínez, F Réal, M Masella, V Vallet, B Schimmelpfennig The Journal of Chemical Physics 136 (4), 2012 | 46 | 2012 |
| Revisiting a many-body model for water based on a single polarizable site: From gas phase clusters to liquid and air/liquid water systems F Réal, V Vallet, JP Flament, M Masella The Journal of Chemical Physics 139 (11), 2013 | 38 | 2013 |
| Further insights in the ability of classical nonadditive potentials to model actinide ion–water interactions F Réal, M Trumm, B Schimmelpfennig, M Masella, V Vallet Journal of Computational Chemistry 34 (9), 707-719, 2013 | 37 | 2013 |
| On the multi-reference nature of plutonium oxides: PuO 2 2+, PuO 2, PuO 3 and PuO 2 (OH) 2 K Boguslawski, F Réal, P Tecmer, C Duperrouzel, ASP Gomes, Ö Legeza, ... Physical Chemistry Chemical Physics 19 (6), 4317-4329, 2017 | 33 | 2017 |
| First structural characterization of Pa (IV) in aqueous solution and quantum chemical investigations of the tetravalent actinides up to Bk (IV): the evidence of a curium break N lal Banik, V Vallet, F Réal, RM Belmecheri, B Schimmelpfennig, J Rothe, ... Dalton Transactions 45 (2), 453-457, 2016 | 33 | 2016 |
| Structural, dynamical, and transport properties of the hydrated halides: How do At− bulk properties compare with those of the other halides, from F− to I−? F Réal, A Severo Pereira Gomes, YO Guerrero Martínez, T Ayed, ... The Journal of chemical physics 144 (12), 2016 | 32 | 2016 |
| Ab initio study of the mechanism for photoinduced yl-oxygen exchange in uranyl (VI) in acidic aqueous solution F Réal, V Vallet, U Wahlgren, I Grenthe Journal of the American Chemical Society 130 (35), 11742-11751, 2008 | 31 | 2008 |
| Effective bond orders from two-step spin–orbit coupling approaches: The I2, At2, IO+, and AtO+ case studies R Maurice, F Réal, ASP Gomes, V Vallet, G Montavon, N Galland The Journal of Chemical Physics 142 (9), 2015 | 30 | 2015 |
| Electronic structure investigation of the evanescent AtO+ ion ASP Gomes, F Réal, N Galland, C Angeli, R Cimiraglia, V Vallet Physical Chemistry Chemical Physics 16 (20), 9238-9248, 2014 | 29 | 2014 |
| Standard free energy of the equilibrium between the trans-monomer and the cyclic-dimer of acetic acid in the gas phase from infrared spectroscopy M Goubet, P Soulard, O Pirali, P Asselin, F Réal, S Gruet, TR Huet, P Roy, ... Physical Chemistry Chemical Physics 17 (11), 7477-7488, 2015 | 28 | 2015 |
| Predictive simulations of ionization energies of solvated halide ions with relativistic embedded equation of motion coupled cluster theory Y Bouchafra, A Shee, F Réal, V Vallet, A Severo Pereira Gomes Physical review letters 121 (26), 266001, 2018 | 26 | 2018 |
| Ab initio simulation of photoluminescence: Bi3+ in Y2O3 (S6 site) J Schamps, JP Flament, F Réal, I Noiret Optical Materials 24 (1-2), 221-230, 2003 | 26 | 2003 |
Valérie ValletCNRS, Universite de Lille, Laboratoire de Physique des Lasers, Atomes et Molécules在 univ-lille.fr 的电子邮件经过验证
