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Molcas8: New capabilities for multiconfigurational quantum chemical calculations across the periodic tableDeciphering 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.Assessment of the Potential Energy Hypersurfaces in Thymine within Multiconfigurational Theory: CASSCF vs. CASPT2.Multiple Decay Mechanisms and 2D-UV Spectroscopic Fingerprints of Singlet Excited Solvated Adenine-Uracil Monophosphate.Excitation of nucleobases from a computational perspective I: reaction paths.Resolving Ultrafast Photoinduced Deactivations in Water-Solvated Pyrimidine Nucleosides.Ab initio determination of the ionization potentials of water clusters (H2O)n (n = 2-6).Complete-active-space second-order perturbation theory (CASPT2//CASSCF) study of the dissociative electron attachment in canonical DNA nucleobases caused by low-energy electrons (0-3 eV).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.Converging many-body correlation energies by means of sequence extrapolation.Photophysics of Deoxycytidine and 5-Methyldeoxycytidine in Solution: A Comprehensive Picture by Quantum Mechanical Calculations and Femtosecond Fluorescence Spectroscopy.UV-induced long-lived decays in solvated pyrimidine nucleosides resolved at the MS-CASPT2/MM level.Computing the Absorption and Emission Spectra of 5-Methylcytidine in Different Solvents: A Test-Case for Different Solvation Models.On the photophysics and photochemistry of the water dimer.Probing deactivation pathways of DNA nucleobases by two-dimensional electronic spectroscopy: first principles simulations.Multiconfigurational Second-Order Perturbation Theory with Frozen Natural Orbitals Extended to the Treatment of Photochemical Problems.Resolving the Singlet Excited State Manifold of Benzophenone by First-Principles Simulations and Ultrafast Spectroscopy.On the N1-H and N3-H Bond Dissociation in Uracil by Low Energy Electrons: A CASSCF/CASPT2 Study.UV-Light-Induced Vibrational Coherences: The Key to Understand Kasha Rule Violation in trans-AzobenzeneFrom White to Red: Electric-Field Dependent Chromaticity of Light-Emitting Electrochemical Cells based on Archetypal PorphyrinsSpectroscopic fingerprints of DNA/RNA pyrimidine nucleobases in third-order nonlinear electronic spectraLight induced charge and energy transport in nucleic acids and proteins: general discussionLight induced damage and repair in nucleic acids and proteins: general discussionPhotocrosslinking between nucleic acids and proteins: general discussionThe highly excited-state manifold of guanine: calibration for nonlinear electronic spectroscopy simulationsHighlights from the Faraday discussion on photoinduced processes in nucleic acids and proteinsA theoretical study of the intramolecular charge transfer in 4-(dimethylamino)benzethyneCan the Hexagonal Ice-like Model Render the Spectroscopic Fingerprints of Structured Water? Feedback from Quantum-Chemical ComputationsOn the hexagonal ice-like model of structured water: Theoretical analysis of the low-lying excited statesTowards the understanding at the molecular level of the structured-water absorption and fluorescence spectra: a fingerprint of π-stacked waterCOBRAMM 2.0 — A software interface for tailoring molecular electronic structure calculations and running nanoscale (QM/MM) simulationsUltrafast and radiationless electronic excited state decay of uracil and thymine cations: computing the effects of dynamic electron correlationModeling multidimensional spectral lineshapes from first principles: application to water-solvated adenineMolecular Vertical Excitation Energies Studied with First-Order RASSCF (RAS[1,1]): Balancing Covalent and Ionic Excited StatesModern quantum chemistry with [Open]Molcas
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description
hulumtues
@sq
onderzoeker
@nl
researcher
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հետազոտող
@hy
name
Javier Segarra-Martí
@ast
Javier Segarra-Martí
@en
Javier Segarra-Martí
@es
Javier Segarra-Martí
@nl
Javier Segarra-Martí
@sl
type
label
Javier Segarra-Martí
@ast
Javier Segarra-Martí
@en
Javier Segarra-Martí
@es
Javier Segarra-Martí
@nl
Javier Segarra-Martí
@sl
prefLabel
Javier Segarra-Martí
@ast
Javier Segarra-Martí
@en
Javier Segarra-Martí
@es
Javier Segarra-Martí
@nl
Javier Segarra-Martí
@sl
P106
P21
P31
P496
0000-0002-2076-3406