| 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 | 377 | 1996 |
| 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 | 194 | 1993 |
| 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 | 179 | 2014 |
| 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 | 168 | 2016 |
| 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 | 166 | 2002 |
| 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 | 144 | 2014 |
| 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), 2006 | 143 | 2006 |
| 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 | 131 | 2015 |
| 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 | 113 | 2013 |
| 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 | 101 | 1992 |
| 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 | 92 | 2014 |
| 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 | 85 | 2018 |
| 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 | 85 | 2010 |
| 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 | 81 | 2007 |
| 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 | 70 | 2003 |
| 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 | 70 | 2002 |
| 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 | 65 | 2016 |
| Resolving the benzophenone DNA-photosensitization mechanism at QM/MM level E Dumont, M Wibowo, D Roca-Sanjuán, M Garavelli, X Assfeld, A Monari The journal of physical chemistry letters 6 (4), 576-580, 2015 | 65 | 2015 |
| 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 | 63 | 2012 |
| 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 Hébraud, A Monari, X Assfeld Physical Chemistry Chemical Physics 14 (36), 12496-12504, 2012 | 63 | 2012 |
