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Photochemistry of thymine in solution and DNA revealed by an electrostatic embedding QM/MM combined with mixed-reference spin-flip TDDFT
Miquel Huix-Rotllant
,
Karno Schwinn
,
Vladimir Pomogaev
,
Maryam Farmani
,
Nicolas Ferré
Journal articles
hal-04047864v1
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On the fluorescence enhancement of arch neuronal optogenetic reporters
Leonardo Barneschi
,
Emanuele Marsili
,
Laura Pedraza-González
,
Daniele Padula
,
Luca de Vico
Journal articles
hal-03846130v1
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Stressing the differences in alizarin and purpurin dyes through UV-visible light absorption and 1 H-NMR spectroscopies
Roger-Charles Tissier
,
Baptiste Rigaud
,
Pierre Thureau
,
Miquel Huix-Rotllant
,
Maguy Jaber
Journal articles
hal-03817910v1
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Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory for Accurate X-ray Absorption Spectroscopy
Woojin Park
,
Marc Alías-Rodríguez
,
Daeheum Cho
,
Seunghoon Lee
,
Miquel Huix-Rotllant
Journal articles
hal-03790799v1
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Towards the engineering of a photon-only two-stroke rotary molecular motor
Michael Filatov
,
Marco Paolino
,
Robin Pierron
,
Andrea Cappelli
,
Gianluca Giorgi
Journal articles
hal-03834058v1
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Quantum dynamics simulations of the thermal and light-induced high-spin to low-spin relaxation in Fe(bpy)3 and Fe(mtz)6
Marc Alías-Rodríguez
,
Miquel Huix-Rotllant
,
Coen de Graaf
Journal articles
hal-03613227v1
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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 articles
hal-03247474v1
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Ultrafast intersystem crossing in xanthone from wavepacket dynamics
Marc Alías-Rodríguez
,
Coen de Graaf
,
Miquel Huix-Rotllant
Journal articles
hal-03425678v1
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Photochemistry of Thymine in Protic Polar Nanomeric Droplets Using Electrostatic Embeding TD-DFT/MM
Miquel Huix-Rotllant
Journal articles
hal-03364045v1
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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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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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Effcient analytic second derivative of electrostatic embedding QM/MM energy: normal mode analysis of plant cryptochrome
Karno Schwinn
,
Nicolas Ferré
,
Miquel Huix-Rotllant
Journal articles
hal-02395105v1
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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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Impact of the redox state of flavin chromophores on the UV–vis spectra, redox and acidity constants and electron affinities
Padmabati Mondal
,
Karno Schwinn
,
Miquel Huix-Rotllant
Journal articles
hal-02394980v1
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Theoretical insights into the formation and stability of radical oxygen species in cryptochromes
Padmabati Mondal
,
Miquel Huix-Rotllant
Journal articles
hal-02491554v1
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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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Analytic QM/MM atomic charge derivatives avoiding the scaling of coupled perturbed equations with the MM subsystem size
Karno Schwinn
,
Nicolas Ferré
,
Miquel Huix-Rotllant
Journal articles
hal-02262433v1
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Ultrafast photochemistry of free-base porphyrin: a theoretical investigation of B -\textgreater Q internal conversion mediated by dark states
Konstantin Falahati
,
Carsten Hamerla
,
Miquel Huix-Rotllant
,
Irene Burghardt
Journal articles
hal-02091908v1
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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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Sampling the protonation states: the pH-dependent UV absorption spectrum of a polypeptide dyad
Elisa Pieri
,
Vincent Ledentu
,
Miquel Huix-Rotllant
,
Nicolas Ferré
Journal articles
hal-02053144v1
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Ultrafast photochemistry of free-base porphyrin: A theoretical investigation of B → Q internal conversion mediated by dark states †
Konstantin Falahati
,
Carsten Hamerla
,
Miquel Huix-Rotllant
,
Irene Burghardt
Journal articles
hal-02079633v1
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Population of triplet states in acetophenone: A quantum dynamics perspective
Miquel Huix-Rotllant
,
Irene Burghardt
,
Nicolas Ferré
Journal articles
hal-01409023v1
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An Effective Procedure for Analyzing Molecular Vibrations in Terms of Local Fragment Modes
Miquel Huix-Rotllant
,
Nicolas Ferré
Journal articles
hal-01409046v1
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Photophysics of Acetophenone Interacting with DNA: Why the Road to Photosensitization is Open
Miquel Huix-Rotllant
,
Elise Dumont
,
Nicolas Ferré
,
Antonio Monari
Journal articles
hal-01234430v1
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Concurrent Effects of Delocalization and Internal Conversion Tune Charge Separation at Regioregular Polythiophene-Fullerene Heterojunctions
Miquel Huix-Rotllant
,
Hiroyuki Tamura
,
Irene Burghardt
Journal articles
hal-01415153v1
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First-Principles Quantum Dynamics of Singlet Fission: Coherent versus Thermally Activated Mechanisms Governed by Molecular pi Stacking
Hiroyuki Tamura
,
Miquel Huix-Rotllant
,
Irene Burghardt
,
Yoann Olivier
,
David Beljonne
Journal articles
hal-01415152v1
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Ensemble density functional theory method correctly describes bond dissociation, excited state electron transfer, and double excitations
Michael Filatov
,
Miquel Huix-Rotllant
,
Irene Burghardt
Journal articles
hal-01415154v1
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Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules
Alexander Nikiforov
,
José A. Gámez
,
Walter Thiel
,
Miquel Huix-Rotllant
,
Michael Filatov
Journal articles
hal-01415166v1
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Triplet state photochemistry and the three-state crossing of acetophenone within time-dependent density-functional theory
Miquel Huix-Rotllant
,
Nicolas Ferré
Journal articles
hal-01415165v1
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Theoretical Study of the Photochemical Initiation in Nitroxide-Mediated Photopolymerization
Miquel Huix-Rotllant
,
Nicolas Ferré
Journal articles
hal-01415173v1
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Assessment of density functional theory based Delta SCF (self-consistent field) and linear response methods for longest wavelength excited states of extended pi-conjugated molecular systems
Michael Filatov
,
Miquel Huix-Rotllant
Journal articles
hal-01415171v1
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Approximate density functional theory for complex photoreactions in biological systems
Nicolas Ferré
,
Miquel Huix-Rotllant
,
Michael Filatov
,
Samer Gozem
,
Igor Schapiro
Abstracts of Papers of the American Chemical Society, 2014, 247
Journal articles
hal-01415164v1
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Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection
Samer Gozem
,
Federico Melaccio
,
Alessio Valentini
,
Michael Filatov
,
Miquel Huix-Rotllant
Journal articles
hal-01415167v1
|
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Assessment of Density Functional Theory for Describing the Correlation Effects on the Ground and Excited State Potential Energy Surfaces of a Retinal Chromophore Model
Miquel Huix-Rotllant
,
Michael Filatov
,
Samer Gozem
,
Igor Schapiro
,
Massimo Olivucci
Journal articles
hal-01415177v1
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Theoretical study of the photochemical generation of triplet acetophenone
Miquel Huix-Rotllant
,
Didier Siri
,
Nicolas Ferré
Journal articles
hal-01415176v1
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Assessment of dressed time-dependent density-functional theory for the low-lying valence states of 28 organic chromophores
Miquel Huix-Rotllant
,
Andrei Ipatov
,
Angel Rubio
,
Mark E. Casida
Journal articles
hal-01415195v1
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Assessment of noncollinear spin-flip Tamm–Dancoff approximation time-dependent density-functional theory for the photochemical ring-opening of oxirane
Miquel Huix-Rotllant
,
Bhaarathi Natarajan
,
Andrei Ipatov
,
C. Muhavini Wawire
,
Thierry Deutsch
Journal articles
hal-01657927v1
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