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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
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
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
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 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
Journal articles
hal-02722600v1
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