List of works - Javier Segarra-Martí

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

scientific article published on 29 October 2014

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

scientific article published in June 2012

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

scientific article

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

scientific article published on 03 September 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).

scientific article published in December 2015

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

scientific article published on 16 August 2016

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

scientific article published in January 2018

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

scientific article

Excitation of nucleobases from a computational perspective I: reaction paths

scientific article published on January 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

scientific article published on 01 April 2018

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

scientific article published on 05 April 2018

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

scientific article published on 04 April 2018

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

scientific article published on 01 December 2019

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

scientific article published on June 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

scientific article (publication date: 12 November 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

scientific article published in August 2015

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

scientific article published on 26 April 2016

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

scientific article published on 26 July 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

scientific article published in December 2012

Photocrosslinking between nucleic acids and proteins: general discussion

scientific article published on 04 April 2018

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

scientific article published on 17 May 2017

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

scientific article published in January 2015

Resolving Ultrafast Photoinduced Deactivations in Water-Solvated Pyrimidine Nucleosides.

scientific article published on 27 March 2017

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

scientific article published on 3 April 2018

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

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

scientific article published in 2023

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

scientific article published on 31 January 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

scientific article published on 23 January 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.

scientific article published on 20 February 2018

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

scientific article published on 30 January 2019

List of works by Javier Segarra-Martí