about
Molcas8: New capabilities for multiconfigurational quantum chemical calculations across the periodic tableUltrafast photochemistry of anabaena sensory rhodopsin: experiment and theory.Mechanism of excited state deactivation of indan-1-ylidene and fluoren-9-ylidene malononitriles.Using the computer to understand the chemistry of conical intersections.Excitation Energies of Canonical Nucleobases Computed by Multiconfigurational Perturbation Theories.Assessment of Approximate Coupled-Cluster and Algebraic-Diagrammatic-Construction Methods for Ground- and Excited-State Reaction Paths and the Conical-Intersection Seam of a Retinal-Chromophore Model.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 n-Electron Valence State Perturbation Theory for Vertical Excitation Energies.Initial excited-state dynamics of an N-alkylated indanylidene-pyrroline (NAIP) rhodopsin analog.Toward an understanding of the retinal chromophore in rhodopsin mimics.Probing vibrationally mediated ultrafast excited-state reaction dynamics with multireference (CASPT2) trajectories.Bicycle-pedal isomerization in a rhodopsin chromophore model.Bond torsion affects the product distribution in the photoreaction of retinal model chromophores.Theory and Simulation of the Ultrafast Double-Bond Isomerization of Biological Chromophores.A QM/MM study of the initial excited state dynamics of green-absorbing proteorhodopsin.Dynamic Electron Correlation Effects on the Ground State Potential Energy Surface of a Retinal Chromophore Model.Space and Time Evolution of the Electrostatic Potential During the Activation of a Visual Pigment.Mechanistic origin of the vibrational coherence accompanying the photoreaction of biomimetic molecular switches.Directionality of Double-Bond Photoisomerization Dynamics Induced by a Single Stereogenic Center.A surface hopping algorithm for nonadiabatic minimum energy path calculations.A conical intersection controls the deactivation of the bacterial luciferase fluorophore.The molecular mechanism of thermal noise in rod photoreceptors.Fast excited-state deactivation in N(5)-ethyl-4a-hydroxyflavin pseudobase.The ultrafast photoisomerizations of rhodopsin and bathorhodopsin are modulated by bond length alternation and HOOP driven electronic effects.Structure of the photochemical reaction path populated via promotion of CF(2)I(2) into its first excited state.Guiding a divergent reaction by photochemical control: bichromatic selective access to levulinates and butenolides.Electronic structures of octahedral Ni(II) complexes with "click" derived triazole ligands: a combined structural, magnetometric, spectroscopic, and theoretical study.15N photo-CIDNP MAS NMR analysis of reaction centers of Chloracidobacterium thermophilum.The Origin of Bond Selectivity and Excited-State Reactivity in Retinal Analogues.SORCI for photochemical and thermal reaction paths: A benchmark studyCoherent photoisomerization and quantum yield of biomimetic molecular switchesComputational Photobiology and BeyondMatrix isolation and computational studies of the CF2I radicalSpectroscopic Properties of Lumiflavin: A Quantum Chemical StudyA comprehensive benchmark of the XMS-CASPT2 method for the photochemistry of a retinal chromophore modelEvidence for a vibrational phase-dependent isotope effect on the photochemistry of visionDifferent hydrogen bonding environments of the retinal protonated Schiff base control the photoisomerization in channelrhodopsin-2Ir(III)-PC(sp3)P Bifunctional Catalysts for Production of H2 by Dehydrogenation of Formic Acid: Experimental and Theoretical StudyRhodopsins carrying modified chromophores – the ‘making of’, structural modelling and their light-induced reactivityAb Initio Investigation of Photochemical Reaction Mechanisms: From Isolated Molecules to Complex Environments
P50
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P50
description
researcher
@en
wetenschapper
@nl
հետազոտող
@hy
name
Igor Schapiro
@ast
Igor Schapiro
@en
Igor Schapiro
@es
Igor Schapiro
@nl
type
label
Igor Schapiro
@ast
Igor Schapiro
@en
Igor Schapiro
@es
Igor Schapiro
@nl
prefLabel
Igor Schapiro
@ast
Igor Schapiro
@en
Igor Schapiro
@es
Igor Schapiro
@nl
P1053
C-7335-2014
P106
P1153
14051021800
P21
P31
P496
0000-0001-8536-6869