Antonio Monari
Antonio Monari
Laboratoire de Chimie et Physique Théoriqes (LPCT)
Adresse e-mail validée de univ-lorraine.fr
TitreCitée parAnnée
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
882014
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, 2012
832012
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
742014
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
622016
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
562015
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
562011
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
52*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
522011
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
462011
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
452012
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
422016
Understanding DNA under oxidative stress and sensitization: the role of molecular modeling
A Monari, E Dumont
Frontiers in chemistry 3, 43, 2015
392015
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
392014
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
392013
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
392013
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
382013
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
372015
Full configuration interaction study of the metal-insulator transition in model systems: LiN linear chains (N= 2, 4, 6, 8)
V Vetere, A Monari, GL Bendazzoli, S Evangelisti, B Paulus
The Journal of chemical physics 128 (2), 024701-024701-8, 2008
372008
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
362014
Interaction of palmatine with DNA: an environmentally controlled phototherapy drug
E Dumont, A Monari
The Journal of Physical Chemistry B 119 (2), 410-419, 2014
342014
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