Publicaciones (59) Publicaciones de JAVIER SEGARRA MARTI

2024

  1. XMS-CASPT2//XMS-CASPT2 and XMS-CASPT2//CASSCF at comparison: The impact of dynamic correlation in the excited state optimization of nitronaphthalene

    Journal of Chemical Physics, Vol. 161, Núm. 1

2023

  1. Characterizing Conical Intersections in DNA/RNA Nucleobases with Multiconfigurational Wave Functions of Varying Active Space Size

    Journal of Chemical Theory and Computation, Vol. 19, Núm. 22, pp. 8258-8272

  2. Control of ultrafast XUV-induced dynamics in amino acids by halogen functionalization

    2023 Conference on Lasers and Electro-Optics Europe and European Quantum Electronics Conference, CLEO/Europe-EQEC 2023

  3. Nonlinear spectroscopies

    Theoretical and Computational Photochemistry: Fundamentals, Methods, Applications and Synergy with Experimental Approaches (Elsevier), pp. 417-445

  4. The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

    Journal of Chemical Theory and Computation, Vol. 19, Núm. 20, pp. 6933-6991

2022

  1. 3-Methylation alters excited state decay in photoionised uracil

    Physical Chemistry Chemical Physics, Vol. 24, Núm. 44, pp. 27038-27046

2021

  1. Modelling Photoionisation in Isocytosine: Potential Formation of Longer-Lived Excited State Cations in its Keto Form

    ChemPhysChem, Vol. 22, Núm. 21, pp. 2172-2181

  2. Modelling Photoionisation in Isocytosine: Potential Formation of Longer-Lived Excited State Cations in its Keto Form

    Chemphyschem : a European journal of chemical physics and physical chemistry, Vol. 22, Núm. 21, pp. 2140

  3. Modelling Photoionisations in Tautomeric DNA Nucleobase Derivatives 7H-Adenine and 7H-Guanine: Ultrafast Decay and Photostability

    Photochem, Vol. 1, Núm. 2, pp. 287-301

  4. Molecular excited state calculations with adaptive wavefunctions on a quantum eigensolver emulation: Reducing circuit depth and separating spin states

    Physical Chemistry Chemical Physics, Vol. 23, Núm. 46, pp. 26438-26450

  5. Photochemistry, chemiluminescence and dark photochemistry: Computational advances (2018-2019)

    Photochemistry (Royal Society of Chemistry), pp. 24-70

2020

  1. First-principles characterization of the singlet excited state manifold in DNA/RNA nucleobases

    Physical Chemistry Chemical Physics, Vol. 22, Núm. 27, pp. 15496-15508

  2. Modeling multidimensional spectral lineshapes from first principles: Application to water-solvated adenine

    Faraday Discussions, Vol. 221, pp. 219-244

  3. Modern quantum chemistry with [open]molcas

    Journal of Chemical Physics, Vol. 152, Núm. 21

2019

  1. Computing the Ultrafast and Radiationless Electronic Excited State Decay of Cytosine and 5-methyl-cytosine Cations: Uncovering the Role of Dynamic Electron Correlation

    ChemPhotoChem, Vol. 3, Núm. 9, pp. 856-865

  2. Corrigendum to: Excited-State Dynamics of Thienoguanosine, an Isomorphic Highly Fluorescent Analogue of Guanosine (Chemistry – A European Journal, (2019), 25, 30, (7375-7386), 10.1002/chem.201900677)

    Chemistry - A European Journal

  3. Excited-State Dynamics of Thienoguanosine, an Isomorphic Highly Fluorescent Analogue of Guanosine

    Chemistry - A European Journal, Vol. 25, Núm. 30, pp. 7375-7386

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

    Journal of Physical Chemistry A, Vol. 123, Núm. 25, pp. 5223-5230

  5. Quantum chemistry of the excited state: Recent trends in methods developments and applications

    Photochemistry, Vol. 46, pp. 28-77

  6. Spectroscopic signatures of quantum effects: General discussion

    Faraday Discussions