Publications by the researcher in collaboration with DANIEL ROCA SANJUAN (29)

2017

  1. Mechanism of the OH Radical Addition to Adenine from Quantum-Chemistry Determinations of Reaction Paths and Spectroscopic Tracking of the Intermediates

    Journal of Organic Chemistry, Vol. 82, Núm. 1, pp. 276-288

2016

  1. Assessment of the potential energy hypersurfaces in thymine within multiconfigurational theory: CASSCF vs. CASPT2

    Molecules, Vol. 21, Núm. 12

  2. Theoretical study on the excited-state π-stacking versus intermolecular hydrogen-transfer processes in the guanine–cytosine/cytosine trimer

    Theoretical Chemistry Accounts, Vol. 135, Núm. 2, pp. 1-15

2015

  1. 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)

    Journal of Chemical Physics, Vol. 143, Núm. 21

  2. Excitation of nucleobases from a computational perspective I: Reaction paths

    Topics in Current Chemistry, Vol. 355, pp. 57-98

2014

  1. Can the hexagonal ice-like model render the spectroscopic fingerprints of structured water? Feedback from quantum-chemical computations

    Entropy, Vol. 16, Núm. 7, pp. 4101-4120

  2. Erratum: Theoretical study of the hydroxyl radical addition to uracil and photochemistry of the formed U6OH• Adduct (Journal of Physical Chemistry B (2014) 118:11 (2932-2939) DOI: 10.1021/jp412347k)

    Journal of Physical Chemistry B

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

    Computational and Theoretical Chemistry, Vol. 1040-1041, pp. 266-273

  4. Theoretical study of the hydroxyl radical addition to uracil and photochemistry of the formed U6OH• adduct

    Journal of Physical Chemistry B, Vol. 118, Núm. 11, pp. 2932-2939

2013

  1. Communication: Electronic UV-Vis transient spectra of the ·oH reaction products of uracil, thymine, cytosine, and 5,6-dihydrouracil by using the complete active space self-consistent field second-order perturbation (CASPT2//CASSCF) theory

    Journal of Chemical Physics, Vol. 139, Núm. 7

  2. Photoinduced formation mechanism of the thymine-thymine (6-4) adduct

    Journal of Physical Chemistry B, Vol. 117, Núm. 7, pp. 1999-2004

  3. Proton/hydrogen transfer mechanisms in the guanine-cytosine base pair: Photostability and tautomerism

    Journal of Chemical Theory and Computation, Vol. 9, Núm. 1, pp. 481-496

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

    Molecular Physics, Vol. 111, Núm. 9-11, pp. 1308-1315

2012

  1. Ab initio determination of the ionization potentials of water clusters (H 2O) n (n 2-6)

    Journal of Chemical Physics, Vol. 136, Núm. 24

  2. On the N 1-H and N 3-H bond dissociation in uracil by low energy electrons: A CASSCF/CASPT2 study

    Journal of Chemical Theory and Computation, Vol. 8, Núm. 8, pp. 2769-2776

  3. On the deactivation mechanisms of adenine-thymine base pair

    Journal of Physical Chemistry B, Vol. 116, Núm. 13, pp. 4089-4097

  4. On the photophysics and photochemistry of the water dimer

    Journal of Chemical Physics, Vol. 137, Núm. 24

2011

  1. Essential on the photophysics and photochemistry of the indole chromophore by using a totally unconstrained theoretical approach

    Journal of Chemical Theory and Computation, Vol. 7, Núm. 12, pp. 4088-4096

  2. On the photoproduction of DNA/RNA cyclobutane pyrimidine dimers

    Theoretical Chemistry Accounts, Vol. 128, Núm. 4, pp. 705-711

2010

  1. Modeling hole transfer in DNA. II. Molecular basis of charge transport in the DNA chain

    Theoretical Chemistry Accounts, Vol. 126, Núm. 3, pp. 177-183