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Xavier Assfeld
Xavier Assfeld
Department of theoretical physic and theoretical chemistry, Université de Lorraine
Adresă de e-mail confirmată pe univ-lorraine.fr
Titlu
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Citat de
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Quantum chemical computations on parts of large molecules: the ab initio local self consistent field method
X Assfeld, JL Rivail
Chemical physics letters 263 (1-2), 100-106, 1996
3651996
Solvent effects on the mechanism and selectivities of asymmetric Diels-Alder reactions
MF Ruiz-López, X Assfeld, JI García, JA Mayoral, L Salvatella
Journal of the American Chemical Society 115 (19), 8780-8787, 1993
1791993
Specific force field parameters determination for the hybrid ab initio QM/MM LSCF method
N Ferré, X Assfeld, JL Rivail
Journal of computational chemistry 23 (6), 610-624, 2002
1622002
Toward a quantitative assessment of electronic transitions’ charge-transfer character
T Etienne, X Assfeld, A Monari
Journal of chemical theory and computation 10 (9), 3896-3905, 2014
1522014
Time-dependent density functional theory investigation of the absorption, fluorescence, and phosphorescence spectra of solvated coumarins
D Jacquemin, EA Perpète, G Scalmani, MJ Frisch, X Assfeld, I Ciofini, ...
The Journal of chemical physics 125 (16), 164324, 2006
1362006
A new record excited state 3 MLCT lifetime for metalorganic iron (II) complexes
L Liu, T Duchanois, T Etienne, A Monari, M Beley, X Assfeld, S Haacke, ...
Physical Chemistry Chemical Physics 18 (18), 12550-12556, 2016
1352016
New insight into the topology of excited states through detachment/attachment density matrices-based centroids of charge
T Etienne, X Assfeld, A Monari
Journal of Chemical Theory and Computation 10 (9), 3906-3914, 2014
1292014
An Iron‐Based Photosensitizer with Extended Excited‐State Lifetime: Photophysical and Photovoltaic Properties
T Duchanois, T Etienne, C Cebrián, L Liu, A Monari, M Beley, X Assfeld, ...
European Journal of Inorganic Chemistry 2015 (14), 2469-2477, 2015
1082015
Theoretical modeling of large molecular systems. Advances in the local self consistent field method for mixed quantum mechanics/molecular mechanics calculations
A Monari, JL Rivail, X Assfeld
Accounts of chemical research 46 (2), 596-603, 2013
1022013
Experimental and theoretical study of the influence of the solvent on asymmetric diels—alder reactions
C Cativiela, JI Garcia, JA Mayoral, AJ Royo, L Salvatella, X Assfeld, ...
Journal of physical organic chemistry 5 (5), 230-238, 1992
911992
A theoretical study of Ru (II) polypyridyl DNA intercalators: structure and electronic absorption spectroscopy of [Ru (phen) 2 (dppz)] 2+ and [Ru (tap) 2 (dppz)] 2+ complexes …
D Ambrosek, PF Loos, X Assfeld, C Daniel
Journal of inorganic biochemistry 104 (9), 893-901, 2010
802010
Lipid peroxidation in membranes: the peroxyl radical does not “float”
J Garrec, A Monari, X Assfeld, LM Mir, M Tarek
The Journal of Physical Chemistry Letters 5 (10), 1653-1658, 2014
782014
The geometries, absorption and fluorescence wavelengths of solvated fluorescent coumarins: A CIS and TD-DFT comparative study
D Jacquemin, EA Perpète, X Assfeld, G Scalmani, MJ Frisch, C Adamo
Chemical physics letters 438 (4-6), 208-212, 2007
782007
An Experimental and Theoretical Study of the 13C and 31P Chemical Shielding Tensors in Solid O-Phosphorylated Amino Acids
MJ Potrzebowski, X Assfeld, K Ganicz, S Olejniczak, A Cartier, ...
Journal of the American Chemical Society 125 (14), 4223-4232, 2003
682003
Application of the local self-consistent-field method to core-ionized and core-excited molecules, polymers, and proteins: True orthogonality between ground and excited states
N Ferré, X Assfeld
The Journal of chemical physics 117 (9), 4119-4125, 2002
682002
NHC-based iron sensitizers for DSSCs
T Duchanois, L Liu, M Pastore, A Monari, C Cebrián, Y Trolez, M Darari, ...
Inorganics 6 (2), 63, 2018
662018
Spectral properties of polypyridyl ruthenium complexes intercalated in DNA: theoretical insights into the surrounding effects of [Ru (dppz)(bpy) 2] 2+
T Very, S Despax, P Hebraud, A Monari, X Assfeld
Physical Chemistry Chemical Physics 14 (36), 12496-12504, 2012
632012
Spectral properties of self-assembled squaraine–tetralactam: a theoretical assessment
D Jacquemin, EA Perpète, AD Laurent, X Assfeld, C Adamo
Physical chemistry chemical physics 11 (8), 1258-1262, 2009
632009
A QM/MM study on the spinach plastocyanin: redox properties and absorption spectra
A Monari, T Very, JL Rivail, X Assfeld
Computational and Theoretical Chemistry 990, 119-125, 2012
612012
Interfacial charge separation and photovoltaic efficiency in Fe (II)–carbene sensitized solar cells
M Pastore, T Duchanois, L Liu, A Monari, X Assfeld, S Haacke, PC Gros
Physical Chemistry Chemical Physics 18 (40), 28069-28081, 2016
572016
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