Florent Réal
Florent Réal
Laboratoire PhLAM
Email verificata su univ-lille1.fr
Titolo
Citata da
Citata da
Anno
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), 214302, 2007
722007
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
672008
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
572009
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
552010
On the universality of the long-/short-range separation in multiconfigurational density-functional theory. II. Investigating actinide species
E Fromager, F Réal, P Wåhlin, U Wahlgren, HJA Jensen
The Journal of chemical physics 131 (5), 054107, 2009
542009
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
422009
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
372013
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), 044509, 2012
352012
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
282008
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
272013
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), 114502, 2013
242013
Ab initio simulation of photoluminescence: Bi3+ in Y2O3 (S6 site)
J Schamps, JP Flament, F Real, I Noiret
Optical Materials 24 (1-2), 221-230, 2003
242003
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), 094305, 2015
222015
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
212016
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
202014
Improvement of the ab initio embedded cluster method for luminescence properties of doped materials by taking into account impurity induced distortions: The example …
F Réal, B Ordejón, V Vallet, JP Flament, J Schamps
The Journal of chemical physics 131 (19), 194501, 2009
202009
Ab initio embedded cluster study of the excitation spectrum and Stokes shifts of -doped
F Réal, V Vallet, JP Flament, J Schamps
The Journal of chemical physics 127 (10), 104705, 2007
202007
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
192015
In silico prediction of atomic static electric-dipole polarizabilities of the early tetravalent actinide ions: Th 4+(5 f 0), Pa 4+(5 f 1), and U 4+(5 f 2)
F Réal, V Vallet, C Clavaguéra, JP Dognon
Physical Review A 78 (5), 052502, 2008
192008
Influence of the geometry of a hydrogen bond on conformational stability: a theoretical and experimental study of ethyl carbamate
M Goubet, RA Motiyenko, F Réal, L Margulès, TR Huet, P Asselin, ...
Physical Chemistry Chemical Physics 11 (11), 1719-1728, 2009
182009
Il sistema al momento non può eseguire l'operazione. Riprova più tardi.
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