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Ensemble density functional theory method correctly describes bond dissociation, excited state electron transfer, and double excitations.Assessment of Density Functional Theory for Describing the Correlation Effects on the Ground and Excited State Potential Energy Surfaces of a Retinal Chromophore Model.Assessment of noncollinear spin-flip Tamm-Dancoff approximation time-dependent density-functional theory for the photochemical ring-opening of oxirane.Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules.Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection.Concurrent Effects of Delocalization and Internal Conversion Tune Charge Separation at Regioregular Polythiophene-Fullerene Heterojunctions.Photophysics of acetophenone interacting with DNA: why the road to photosensitization is open.An Effective Procedure for Analyzing Molecular Vibrations in Terms of Local Fragment Modes.High-Energy Long-Lived Mixed Frenkel-Charge-Transfer Excitons: From Double Stranded (AT)n to Natural DNA.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 Approximation.Description of Conical Intersections with Density Functional Methods.Theoretical study of the photochemical generation of triplet acetophenone.Assessment of dressed time-dependent density-functional theory for the low-lying valence states of 28 organic chromophoresUltrafast carbon monoxide photolysis and heme spin-crossover in myoglobin via nonadiabatic quantum dynamicsSampling the protonation states: the pH-dependent UV absorption spectrum of a polypeptide dyadPopulation of triplet states in acetophenone: A quantum dynamics perspectiveTheoretical Study of the Photochemical Initiation in Nitroxide-Mediated PhotopolymerizationTriplet state photochemistry and the three-state crossing of acetophenone within time-dependent density-functional theoryCharacterization of optical spectra of interacting systems: Application to oxide-supported metal clustersUltrafast photochemistry of free-base porphyrin: a theoretical investigation of B → Q internal conversion mediated by dark statesFirst-Principles Quantum Dynamics of Singlet Fission: Coherent versus Thermally Activated Mechanisms Governed by MolecularπStackingStabilization of Mixed Frenkel-Charge Transfer Excitons Extended Across Both Strands of Guanine–Cytosine DNA DuplexesAssessment of density functional theory based ΔSCF (self-consistent field) and linear response methods for longest wavelength excited states of extended π-conjugated molecular systemsAnalytic QM/MM atomic charge derivatives avoiding the scaling of coupled perturbed equations with the MM subsystem sizeTheoretical insights into the formation and stability of radical oxygen species in cryptochromesUV-visible absorption spectrum of FAD and its reduced forms embedded in a cryptochrome protein
P50
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description
researcher ORCID ID = 0000-0002-2131-7328
@en
wetenschapper
@nl
name
Miquel Huix-Rotllant
@ast
Miquel Huix-Rotllant
@en
Miquel Huix-Rotllant
@es
Miquel Huix-Rotllant
@nl
type
label
Miquel Huix-Rotllant
@ast
Miquel Huix-Rotllant
@en
Miquel Huix-Rotllant
@es
Miquel Huix-Rotllant
@nl
prefLabel
Miquel Huix-Rotllant
@ast
Miquel Huix-Rotllant
@en
Miquel Huix-Rotllant
@es
Miquel Huix-Rotllant
@nl
P108
P106
P21
P31
P496
0000-0002-2131-7328