Lista de obras - Javier Segarra-Martí - Dominio Público Uruguay

A theoretical study of the intramolecular charge transfer in 4-(dimethylamino)benzethyne

artículo científico publicado en 2014

Ab initio determination of the ionization potentials of water clusters (H2O)n (n = 2-6).

artículo científico publicado en 2012

Assessment of the Potential Energy Hypersurfaces in Thymine within Multiconfigurational Theory: CASSCF vs. CASPT2.

artículo científico publicado en 2016

COBRAMM 2.0 — A software interface for tailoring molecular electronic structure calculations and running nanoscale (QM/MM) simulations

artículo científico publicado en 2018

Can the Hexagonal Ice-like Model Render the Spectroscopic Fingerprints of Structured Water? Feedback from Quantum-Chemical Computations

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).

artículo científico publicado en 2015

Computing the Absorption and Emission Spectra of 5-Methylcytidine in Different Solvents: A Test-Case for Different Solvation Models.

artículo científico publicado en 2016

Converging many-body correlation energies by means of sequence extrapolation.

artículo científico publicado en 2018

Deciphering the photochemical mechanisms describing the UV-induced processes occurring in solvated guanine monophosphate

artículo científico publicado en 2015

Excitation of nucleobases from a computational perspective I: reaction paths

artículo científico publicado en 2015

From White to Red: Electric-Field Dependent Chromaticity of Light-Emitting Electrochemical Cells based on Archetypal Porphyrins

article by Michael D. Weber et al published 11 August 2016 in Advanced Functional Materials

Highlights from the Faraday discussion on photoinduced processes in nucleic acids and proteins

artículo científico publicado en 2018

Light induced charge and energy transport in nucleic acids and proteins: general discussion

artículo científico publicado en 2018

Light induced damage and repair in nucleic acids and proteins: general discussion

artículo científico publicado en 2018

Modeling multidimensional spectral lineshapes from first principles: application to water-solvated adenine

artículo científico publicado en 2019

Modeling the high-energy electronic state manifold of adenine: Calibration for nonlinear electronic spectroscopy

artículo científico publicado en 2015

Modern quantum chemistry with [Open]Molcas

scientific article published on 01 June 2020

Molcas8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

artículo científico publicado en 2015

Molecular Vertical Excitation Energies Studied with First-Order RASSCF (RAS[1,1]): Balancing Covalent and Ionic Excited States

scientific article published on 13 June 2019

Multiconfigurational Second-Order Perturbation Theory with Frozen Natural Orbitals Extended to the Treatment of Photochemical Problems

artículo científico publicado en 2015

Multiple Decay Mechanisms and 2D-UV Spectroscopic Fingerprints of Singlet Excited Solvated Adenine-Uracil Monophosphate.

artículo científico publicado en 2016

On the N1-H and N3-H Bond Dissociation in Uracil by Low Energy Electrons: A CASSCF/CASPT2 Study

artículo científico publicado en 2012

On the hexagonal ice-like model of structured water: Theoretical analysis of the low-lying excited states

On the photophysics and photochemistry of the water dimer

artículo científico publicado en 2012

Photocrosslinking between nucleic acids and proteins: general discussion

artículo científico publicado en 2018

Photophysics of Deoxycytidine and 5-Methyldeoxycytidine in Solution: A Comprehensive Picture by Quantum Mechanical Calculations and Femtosecond Fluorescence Spectroscopy.

artículo científico publicado en 2017

Probing deactivation pathways of DNA nucleobases by two-dimensional electronic spectroscopy: first principles simulations

artículo científico publicado en 2015

Resolving Ultrafast Photoinduced Deactivations in Water-Solvated Pyrimidine Nucleosides.

artículo científico publicado en 2017

Resolving the Singlet Excited State Manifold of Benzophenone by First-Principles Simulations and Ultrafast Spectroscopy.

artículo científico publicado en 2018

Spectroscopic fingerprints of DNA/RNA pyrimidine nucleobases in third-order nonlinear electronic spectra

Spectroscopic signatures of quantum effects: general discussion

scientific article published on 01 December 2019

The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry

artículo científico publicado en 2023

The effect of solvent relaxation in the ultrafast time-resolved spectroscopy of solvated benzophenone.

artículo científico publicado en 2018

The highly excited-state manifold of guanine: calibration for nonlinear electronic spectroscopy simulations

Towards the understanding at the molecular level of the structured-water absorption and fluorescence spectra: a fingerprint of π-stacked water

Two-dimensional electronic spectroscopy as a tool for tracking molecular conformations in DNA/RNA aggregates

artículo científico publicado en 2018

UV-Light-Induced Vibrational Coherences: The Key to Understand Kasha Rule Violation in trans-Azobenzene

article

UV-induced long-lived decays in solvated pyrimidine nucleosides resolved at the MS-CASPT2/MM level.

artículo científico publicado en 2018

Ultrafast and radiationless electronic excited state decay of uracil and thymine cations: computing the effects of dynamic electron correlation

artículo científico publicado en 2019

Lista de obras de Javier Segarra-Martí

A theoretical study of the intramolecular charge transfer in 4-(dimethylamino)benzethyne

Ab initio determination of the ionization potentials of water clusters (H2O)n (n = 2-6).

Assessment of the Potential Energy Hypersurfaces in Thymine within Multiconfigurational Theory: CASSCF vs. CASPT2.

COBRAMM 2.0 — A software interface for tailoring molecular electronic structure calculations and running nanoscale (QM/MM) simulations

Can the Hexagonal Ice-like Model Render the Spectroscopic Fingerprints of Structured Water? Feedback from Quantum-Chemical Computations

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).

Computing the Absorption and Emission Spectra of 5-Methylcytidine in Different Solvents: A Test-Case for Different Solvation Models.

Converging many-body correlation energies by means of sequence extrapolation.

Deciphering the photochemical mechanisms describing the UV-induced processes occurring in solvated guanine monophosphate

Excitation of nucleobases from a computational perspective I: reaction paths

From White to Red: Electric-Field Dependent Chromaticity of Light-Emitting Electrochemical Cells based on Archetypal Porphyrins

Highlights from the Faraday discussion on photoinduced processes in nucleic acids and proteins

Light induced charge and energy transport in nucleic acids and proteins: general discussion

Light induced damage and repair in nucleic acids and proteins: general discussion

Modeling multidimensional spectral lineshapes from first principles: application to water-solvated adenine

Modeling the high-energy electronic state manifold of adenine: Calibration for nonlinear electronic spectroscopy

Modern quantum chemistry with [Open]Molcas

Molcas8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

Molecular Vertical Excitation Energies Studied with First-Order RASSCF (RAS[1,1]): Balancing Covalent and Ionic Excited States

Multiconfigurational Second-Order Perturbation Theory with Frozen Natural Orbitals Extended to the Treatment of Photochemical Problems

Multiple Decay Mechanisms and 2D-UV Spectroscopic Fingerprints of Singlet Excited Solvated Adenine-Uracil Monophosphate.

On the N1-H and N3-H Bond Dissociation in Uracil by Low Energy Electrons: A CASSCF/CASPT2 Study

On the hexagonal ice-like model of structured water: Theoretical analysis of the low-lying excited states

On the photophysics and photochemistry of the water dimer

Photocrosslinking between nucleic acids and proteins: general discussion

Photophysics of Deoxycytidine and 5-Methyldeoxycytidine in Solution: A Comprehensive Picture by Quantum Mechanical Calculations and Femtosecond Fluorescence Spectroscopy.

Probing deactivation pathways of DNA nucleobases by two-dimensional electronic spectroscopy: first principles simulations

Resolving Ultrafast Photoinduced Deactivations in Water-Solvated Pyrimidine Nucleosides.

Resolving the Singlet Excited State Manifold of Benzophenone by First-Principles Simulations and Ultrafast Spectroscopy.

Spectroscopic fingerprints of DNA/RNA pyrimidine nucleobases in third-order nonlinear electronic spectra

Spectroscopic signatures of quantum effects: general discussion

The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry

The effect of solvent relaxation in the ultrafast time-resolved spectroscopy of solvated benzophenone.

The highly excited-state manifold of guanine: calibration for nonlinear electronic spectroscopy simulations

Towards the understanding at the molecular level of the structured-water absorption and fluorescence spectra: a fingerprint of π-stacked water

Two-dimensional electronic spectroscopy as a tool for tracking molecular conformations in DNA/RNA aggregates

UV-Light-Induced Vibrational Coherences: The Key to Understand Kasha Rule Violation in trans-Azobenzene

UV-induced long-lived decays in solvated pyrimidine nucleosides resolved at the MS-CASPT2/MM level.

Ultrafast and radiationless electronic excited state decay of uracil and thymine cations: computing the effects of dynamic electron correlation