Progress in time-dependent density-functional theory ME Casida, M Huix-Rotllant
Annual review of physical chemistry 63, 287-323, 2012
979 2012 Shape of multireference, equation-of-motion coupled-cluster, and density functional theory potential energy surfaces at a conical intersection S Gozem, F Melaccio, A Valentini, M Filatov, M Huix-Rotllant, N Ferré, ...
Journal of chemical theory and computation 10 (8), 3074-3084, 2014
209 2014 First-Principles Quantum Dynamics of Singlet Fission: Coherent versus Thermally Activated Mechanisms Governed by Molecular H Tamura, M Huix-Rotllant, I Burghardt, Y Olivier, D Beljonne
Physical review letters 115 (10), 107401, 2015
179 2015 The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry G Li Manni, I Fdez. Galván, A Alavi, F Aleotti, F Aquilante, J Autschbach, ...
Journal of Chemical Theory and Computation, 2023
140 2023 Density-functional methods for excited states N Ferré, M Filatov, M Huix-Rotllant
Springer International Publishing 368, 487, 2016
138 2016 Assessment of noncollinear spin-flip Tamm–Dancoff approximation time-dependent density-functional theory for the photochemical ring-opening of oxirane M Huix-Rotllant, B Natarajan, A Ipatov, CM Wawire, T Deutsch, ...
Physical Chemistry Chemical Physics 12 (39), 12811-12825, 2010
135 2010 Assessment of density functional theory for describing the correlation effects on the ground and excited state potential energy surfaces of a retinal chromophore model M Huix-Rotllant, M Filatov, S Gozem, I Schapiro, M Olivucci, N Ferré
Journal of chemical theory and computation 9 (9), 3917-3932, 2013
112 2013 Assessment of dressed time-dependent density-functional theory for the low-lying valence states of 28 organic chromophores M Huix-Rotllant, A Ipatov, A Rubio, ME Casida
Chemical Physics 391 (1), 120-129, 2011
103 2011 Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules A Nikiforov, JA Gamez, W Thiel, M Huix-Rotllant, M Filatov
The Journal of chemical physics 141 (12), 2014
98 2014 Concurrent effects of delocalization and internal conversion tune charge separation at regioregular polythiophene–fullerene heterojunctions M Huix-Rotllant, H Tamura, I Burghardt
The journal of physical chemistry letters 6 (9), 1702-1708, 2015
90 2015 Ensemble density functional theory method correctly describes bond dissociation, excited state electron transfer, and double excitations M Filatov, M Huix-Rotllant, I Burghardt
The Journal of chemical physics 142 (18), 184104, 2015
58 2015 UV-visible absorption spectrum of FAD and its reduced forms embedded in a cryptochrome protein K Schwinn, N Ferré, M Huix-Rotllant
Physical Chemistry Chemical Physics 22 (22), 12447-12455, 2020
57 2020 Ultrafast carbon monoxide photolysis and heme spin-crossover in myoglobin via nonadiabatic quantum dynamics K Falahati, H Tamura, I Burghardt, M Huix-Rotllant
Nature Communications 9 (1), 4502, 2018
57 2018 Impact of the Dynamic Electron Correlation on the Unusually Long Excited-State Lifetime of Thymine W Park, S Lee, M Huix-Rotllant, M Filatov, CH Choi
The Journal of Physical Chemistry Letters 12 (18), 4339-4346, 2021
45 2021 Many-body perturbation theory (MBPT) and time-dependent density-functional theory (TD-DFT): MBPT insights about what is missing in, and corrections to, the TD-DFT adiabatic … ME Casida, M Huix-Rotllant
Density-Functional Methods for Excited States, 1-60, 2016
44 2016 Stabilization of mixed Frenkel-charge transfer excitons extended across both strands of guanine–cytosine DNA duplexes M Huix-Rotllant, J Brazard, R Improta, I Burghardt, D Markovitsi
The journal of physical chemistry letters 6 (12), 2247-2251, 2015
41 2015 Assessment of density functional theory based ΔSCF (self-consistent field) and linear response methods for longest wavelength excited states of extended π-conjugated molecular … M Filatov, M Huix-Rotllant
The Journal of Chemical Physics 141 (2), 024112, 2014
40 2014 Description of conical intersections with density functional methods M Huix-Rotllant, A Nikiforov, W Thiel, M Filatov
Density-functional methods for excited states, 445-476, 2016
39 2016 Time‐Dependent Density Functional Theory M Huix‐Rotllant, N Ferré, M Barbatti
Quantum Chemistry and Dynamics of Excited States: Methods and Applications …, 2020
34 2020 High‐Energy Long‐Lived Mixed Frenkel–Charge‐Transfer Excitons: From Double Stranded (AT) n to Natural DNA I Vayá, J Brazard, M Huix‐Rotllant, AK Thazhathveetil, FD Lewis, ...
Chemistry–A European Journal 22 (14), 4904-4914, 2016
33 2016 
Nicolas FerréAix-Marseille UniversitéEmail verificata su univ-amu.fr