Equipe Chimie Théorique

Axe 1 : Théorie quantique des radicaux stables et photoinduits

Table des matières

Chercheurs principaux : N. Ferré, M. Barbatti, M. Huix-Rotllant

Descriptif : Développement de méthodes de la chimie quantique (structure électronique, dynamique quantique, méthodes hybrides quantiques/classiques, spectroscopie, etc.), pour simuler la réactivité et les propriétés des molécules magnétiques et molécules dans des états excités.

Publications associées

Impact of the Dynamic Electron Correlation on the Unusually Long Excited-State Lifetime of Thymine

Woojin Park, Seunghoon Lee, Miquel Huix-Rotllant, Michael Filatov, Cheol Ho Choi,
Journal of Physical Chemistry Letters, 12 4339-4346 (2021)

Frontiers in Multiscale Modeling of Photoreceptor Proteins

Maria-Andrea Mroginski, Suliman Adam, Gil S. Amoyal, Avishai Barnoy, Ana-Nicoleta Bondar, Veniamin A. Borin, Jonathan R. Church, Tatiana Domratcheva, Bernd Ensing, Francesca Fanelli, Nicolas Ferre, Ofer Filiba, Laura Pedraza-Gonzalez, Ronald Gonzaelez, Cristina E. Gonzalez-Espinoza, Rajiv K. Kar, Lukas Kemmler, Seung Soo Kim, Jacob Kongsted, Anna I. Krylov, Yigal Lahav, Michalis Lazaratos, Qays NasserEddin, Isabelle Navizet, Alexander Nemukhin, Massimo Olivucci, Jogvan Magnus Haugaard Olsen, Alberto Perez de Alba Ortiz, Elisa Pieri, Aditya G. Rao, Young Min Rhee, Niccolo Ricardi, Saumik Sen, Ilia A. Solov'yov, Luca De Vico, Tomasz A. Wesolowski, Christian Wiebeler, Xuchun Yang, Igor Schapiro,
Photochemistry and Photobiology, 97 243-269 (2021)

Equipe Chimie Théorique

Axe 1 : Théorie quantique des radicaux stables et photoinduits

Table des matières

Publications associées

Impact of the Dynamic Electron Correlation on the Unusually Long Excited-State Lifetime of Thymine

Frontiers in Multiscale Modeling of Photoreceptor Proteins

MLatom 2: An Integrative Platform for Atomistic Machine Learning

Mechanistic Aspects of the Photophysics of UVA Filters Based on Meldrum Derivatives

Ultrafast Spin Crossover Photochemical Mechanism in [Fe^II(2,2′-bipyridine)₃]²⁺] Revealed by Quantum Dynamics

Ultrafast carbon monoxide photolysis and heme spin-crossover in myoglobin via nonadiabatic quantum dynamics

Equipe Chimie Théorique

Axe 1 : Théorie quantique des radicaux stables et photoinduits

Table des matières

Publications associées

Impact of the Dynamic Electron Correlation on the Unusually Long Excited-State Lifetime of Thymine

Frontiers in Multiscale Modeling of Photoreceptor Proteins

MLatom 2: An Integrative Platform for Atomistic Machine Learning

Mechanistic Aspects of the Photophysics of UVA Filters Based on Meldrum Derivatives

Ultrafast Spin Crossover Photochemical Mechanism in [FeII(2,2′-bipyridine)3]2+] Revealed by Quantum Dynamics

Ultrafast carbon monoxide photolysis and heme spin-crossover in myoglobin via nonadiabatic quantum dynamics

Ultrafast Spin Crossover Photochemical Mechanism in [Fe^II(2,2′-bipyridine)₃]²⁺] Revealed by Quantum Dynamics