| 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 | 156 | 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 | 140 | 2016 |
| 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 | 132 | 2014 |
| 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 | 113 | 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 | 102 | 2013 |
| Benzophenone ultrafast triplet population: revisiting the kinetic model by surface-hopping dynamics M Marazzi, S Mai, D Roca-Sanjuán, MG Delcey, R Lindh, L González, ... The Journal of Physical Chemistry Letters 7 (4), 622-626, 2016 | 94 | 2016 |
| 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 | 83 | 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 | 69 | 2018 |
| 3, 5-Bis (ethynyl) pyridine and 2, 6-bis (ethynyl) pyridine spanning two Fe (Cp*)(dppe) units: role of the nitrogen atom on the electronic and magnetic couplings K Costuas, O Cador, F Justaud, S Le Stang, F Paul, A Monari, ... Inorganic Chemistry 50 (24), 12601-12622, 2011 | 69 | 2011 |
| Understanding DNA under oxidative stress and sensitization: The role of molecular modeling E Dumont, A Monari Frontiers in chemistry 3, 43, 2015 | 66 | 2015 |
| Molecular basis of SARS-CoV-2 infection and rational design of potential antiviral agents: modeling and simulation approaches A Frances-Monerris, C Hognon, T Miclot, C Garcia-Iriepa, I Iriepa, ... Journal of proteome research 19 (11), 4291-4315, 2020 | 64 | 2020 |
| Spectral properties of polypyridyl Ruthenium complex intercalated in DNA: theoretical insights on the surroundings effect for [Ru (dppz)(bpy) 2] 2+ T Very, S Despax, P Hébraud, A Monari, X Assfeld Phys. Chem. Chem. Phys., 2012 | 63* | 2012 |
| 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, 2011 | 61 | 2011 |
| 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 | 59 | 2016 |
| Probing the reactivity of singlet oxygen with purines E Dumont, R Grüber, E Bignon, C Morell, Y Moreau, A Monari, JL Ravanat Nucleic acids research 44 (1), 56-62, 2016 | 57 | 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 | 57 | 2015 |
| Theoretical Study of New Ruthenium-Based Dyes for Dye-Sensitized Solar Cells A Monari, X Assfeld, M Beley, PC Gros The Journal of Physical Chemistry A 115 (15), 3596-3603, 2011 | 56 | 2011 |
| Photophysical properties of ruthenium (II) polypyridyl DNA intercalators: effects of the molecular surroundings investigated by theory T Véry, D Ambrosek, M Otsuka, C Gourlaouen, X Assfeld, A Monari, ... Chemistry–A European Journal 20 (40), 12901-12909, 2014 | 52 | 2014 |
| Heteroleptic Pyridyl‐Carbene Iron Complexes with Tuneable Electronic Properties T Duchanois, T Etienne, M Beley, X Assfeld, EA Perpète, A Monari, ... European Journal of Inorganic Chemistry 2014 (23), 3747-3753, 2014 | 51 | 2014 |
| Improved treatment of surrounding effects: UV/vis absorption properties of a solvated Ru (II) complex A Chantzis, T Very, A Monari, X Assfeld Journal of Chemical Theory and Computation 8 (5), 1536-1541, 2012 | 50 | 2012 |
Xavier AssfeldDepartment of theoretical physic and theoretical chemistry, Université de LorraineVerified email at univ-lorraine.fr
