about
Molcas8: New capabilities for multiconfigurational quantum chemical calculations across the periodic tableAllosteric pathways in imidazole glycerol phosphate synthase.Modelling time-resolved two-dimensional electronic spectroscopy of the primary photoisomerization event in rhodopsin.Tracking conformational dynamics of polypeptides by nonlinear electronic spectroscopy of aromatic residues: a first-principles simulation studyReengineering rate-limiting, millisecond enzyme motions by introduction of an unnatural amino acid.Disentangling Peptide Configurations via Two-Dimensional Electronic Spectroscopy: Ab Initio Simulations Beyond the Frenkel Exciton HamiltonianDeciphering the photochemical mechanisms describing the UV-induced processes occurring in solvated guanine monophosphateModeling the high-energy electronic state manifold of adenine: Calibration for nonlinear electronic spectroscopy.Oxomanganese complexes for natural and artificial photosynthesis.Spectral tuning of ultraviolet cone pigments: an interhelical lock mechanismAllosteric Communication Disrupted by a Small Molecule Binding to the Imidazole Glycerol Phosphate Synthase Protein-Protein Interface.Allosteric Pathways in the PPARγ-RXRα nuclear receptor complex.Electrostatic effects on proton coupled electron transfer in oxomanganese complexes inspired by the oxygen-evolving complex of photosystem II.Multiple Decay Mechanisms and 2D-UV Spectroscopic Fingerprints of Singlet Excited Solvated Adenine-Uracil Monophosphate.Tracking the primary photoconversion events in rhodopsins by ultrafast optical spectroscopy.Theoretical Investigation of the Mechanism of Acid-Catalyzed Oxygenation of a Pd(II)-Hydride To Produce a Pd(II)-Hydroperoxide.Two-Dimensional Electronic Spectroscopy of Benzene, Phenol, and Their Dimer: An Efficient First-Principles Simulation Protocol.Excited state evolution of DNA stacked adenines resolved at the CASPT2//CASSCF/Amber level: from the bright to the excimer state and back.Structural-functional role of chloride in photosystem IIS1-state model of the O2-evolving complex of photosystem IIDissecting Dynamic Allosteric Pathways Using Chemically Related Small-Molecule Activators.Solution NMR and computational methods for understanding protein allostery.Characterization of an amorphous iridium water-oxidation catalyst electrodeposited from organometallic precursors.The geometric effect in palladium-gold catalysis. Is the coupling the rate-determining step in the vinyl-acetate synthesis?Acetylene cyclotrimerization by early second-row transition metals in the gas phase. A theoretical study.The effect of solvent relaxation in the ultrafast time-resolved spectroscopy of solvated benzophenone.Two-dimensional electronic spectroscopy as a tool for tracking molecular conformations in DNA/RNA aggregates.Fine Tuning of Retinal Photoinduced Decay in Solution.Characterization of Protein Tyrosine Phosphatase 1B Inhibition by Chlorogenic Acid and Cichoric Acid.Protospacer Adjacent Motif-Induced Allostery Activates CRISPR-Cas9.UV-induced long-lived decays in solvated pyrimidine nucleosides resolved at the MS-CASPT2/MM level.Spectral lineshapes in nonlinear electronic spectroscopy.Probing deactivation pathways of DNA nucleobases by two-dimensional electronic spectroscopy: first principles simulations.Resolving the Singlet Excited State Manifold of Benzophenone by First-Principles Simulations and Ultrafast Spectroscopy.Ultrafast Carotenoid to Retinal Energy Transfer in Xanthorhodopsin Revealed by the Combination of Transient Absorption and Two-Dimensional Electronic SpectroscopyTheoretical Model of the Protochlorophyllide Oxidoreductase from a Hierarchy of ProtocolsTowards Accurate Simulation of Two-Dimensional Electronic SpectroscopyNoncollinear Spins Provide a Self-Consistent Treatment of the Low-Spin State of a Biomimetic Oxomanganese Synthetic Trimer Inspired by the Oxygen Evolving Complex of Photosystem IISpectroscopic fingerprints of DNA/RNA pyrimidine nucleobases in third-order nonlinear electronic spectraUltraviolet vision: photophysical properties of the unprotonated retinyl Schiff base in the Siberian hamster cone pigment
P50
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P50
description
hulumtues
@sq
onderzoeker
@nl
researcher
@en
հետազոտող
@hy
name
Ivan Rivalta
@ast
Ivan Rivalta
@en
Ivan Rivalta
@es
Ivan Rivalta
@nl
Ivan Rivalta
@sl
type
label
Ivan Rivalta
@ast
Ivan Rivalta
@en
Ivan Rivalta
@es
Ivan Rivalta
@nl
Ivan Rivalta
@sl
prefLabel
Ivan Rivalta
@ast
Ivan Rivalta
@en
Ivan Rivalta
@es
Ivan Rivalta
@nl
Ivan Rivalta
@sl
P1053
A-3579-2012
P106
P1153
11739651000
P21
P31
P3829
P4450
ivan-rivalta
P496
0000-0002-1208-602X