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ANR project: Code decision (reference) : ANR-16-CE29-0008
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Infrared spectroscopy from electrostatic embedding QM/MM: local normal mode analysis of blue-light-induced infrared spectra of arabidopsis thaliana plant cryptochrome

Miquel Huix-Rotllant , Karno Schwinn , Nicolas Ferré
Physical Chemistry Chemical Physics, 2021, 23, pp.1666. ⟨10.1039/D0CP06070D⟩
Journal articles hal-03066310v1
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Theoretical insights into the formation and stability of radical oxygen species in cryptochrome

Padmabati Mondal , Miquel Huix-Rotllant
Physical Chemistry Chemical Physics, 2019, 21, pp.8874-8882. ⟨10.1039/C9CP00782B⟩
Journal articles hal-02088383v1
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Ultrafast carbon monoxide photolysis and heme spin-crossover in myoglobin via nonadiabatic quantum dynamics

Konstantin Falahati , Hiroyuki Tamura , Irene Burghardt , Miquel Huix-Rotllant
Nature Communications, 2018, 9 (1), ⟨10.1038/s41467-018-06615-1⟩
Journal articles hal-02079618v1
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Article Analytic energy, gradient, and hessian of electrostatic embedding QM/MM based on electrostatic potential tted atomic charges scaling linearly with the MM subsystem size

Miquel Huix-Rotllant , Nicolas Ferré
Journal of Chemical Theory and Computation, 2020, 17, pp.538-548. ⟨10.1021/acs.jctc.0c01075⟩
Journal articles hal-03015736v1
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UV-visible absorption spectrum of FAD and its reduced forms embedded in a cryptochrome protein

Karno Schwinn , Nicolas Ferré , Miquel Huix-Rotllant
Physical Chemistry Chemical Physics, 2020, 22, pp.12447-12455. ⟨10.1039/D0CP01714K⟩
Journal articles hal-02722600v1