| 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 | 115 | 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 | 102 | 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 | 101 | 2014 |
| 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 | 91 | 2013 |
| 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 | 79 | 2015 |
| 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 | 62 | 2016 |
| 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 | 62 | 2011 |
| 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 | 60 | 2011 |
| 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 | 57* | 2012 |
| 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 | 56 | 2014 |
| Understanding DNA under oxidative stress and sensitization: the role of molecular modeling A Monari, E Dumont Frontiers in chemistry 3, 43, 2015 | 51 | 2015 |
| 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 | 48 | 2012 |
| 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 | 48 | 2011 |
| Theoretical evidence of photo-induced charge transfer from DNA to intercalated ruthenium (II) organometallic complexes A Chantzis, T Very, C Daniel, A Monari, X Assfeld Chemical Physics Letters 578, 133-137, 2013 | 46 | 2013 |
| 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 | 45 | 2015 |
| 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 | 44 | 2016 |
| Benzophenone and DNA: Evidence for a double insertion mode and its spectral signature E Dumont, A Monari The Journal of Physical Chemistry Letters 4 (23), 4119-4124, 2013 | 44 | 2013 |
| A QM/MM study of the absorption spectrum of harmane in water solution and interacting with DNA: the crucial role of dynamic effects T Etienne, T Very, EA Perpète, A Monari, X Assfeld The Journal of Physical Chemistry B 117 (17), 4973-4980, 2013 | 44 | 2013 |
| Interaction of palmatine with DNA: an environmentally controlled phototherapy drug E Dumont, A Monari The Journal of Physical Chemistry B 119 (2), 410-419, 2015 | 41 | 2015 |
| 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 | 41 | 2014 |
Xavier AssfeldDepartment of theoretical physic and theoretical chemistry, Université de LorraineVerified email at univ-lorraine.fr
