Publicaciones en colaboración con investigadores/as de University of Alberta (16)

2023

  1. Accurate Potential Energy Surfaces Using Atom-Centered Potentials and Minimal High-Level Data

    Journal of Physical Chemistry A, Vol. 127, Núm. 38, pp. 8015-8024

2022

  1. Parallel versus Twisted Pentacenes: Conformational Impact on Singlet Fission

    Journal of Physical Chemistry Letters, pp. 5094-5100

2020

  1. Laplacian of the Hamiltonian Kinetic Energy Density as an Indicator of Binding and Weak Interactions

    ChemPhysChem, Vol. 21, Núm. 3, pp. 194-203

2019

  1. Intermolecular Singlet Fission in Unsymmetrical Derivatives of Pentacene in Solution

    Advanced Energy Materials, Vol. 9, Núm. 2

2018

  1. Evidence for Charge-Transfer Mediation in the Primary Events of Singlet Fission in a Weakly Coupled Pentacene Dimer

    Chem, Vol. 4, Núm. 5, pp. 1092-1111

2016

  1. Solution-based intramolecular singlet fission in cross-conjugated pentacene dimers

    Nanoscale, Vol. 8, Núm. 19, pp. 10113-10123

2015

  1. Singlet fission in pentacene dimers

    Proceedings of the National Academy of Sciences of the United States of America, Vol. 112, Núm. 17, pp. 5325-5330

2013

  1. Efficient basis sets for non-covalent interactions in XDM-corrected density-functional theory

    Journal of Chemical Physics, Vol. 139, Núm. 21

  2. Performance of conventional and dispersion-corrected density-functional theory methods for hydrogen bonding interaction energies

    Physical Chemistry Chemical Physics, Vol. 15, Núm. 31, pp. 12821-12828

1989

  1. Atomic energy levels from configuration interaction calculations with relativistic corrections

    International Journal of Quantum Chemistry, Vol. 35, Núm. 2, pp. 325-330

1987

  1. Research in atomic structure: A configuration interaction program with relativistic corrections

    Computer Physics Communications, Vol. 47, Núm. 1, pp. 159-172

  2. THEORETICAL D-D SPECTRUM AND SPECTRAL PARAMETERS OF CRZ+(Z=1-4), MN-2+, AND V-2+ IN FLUORIDE LATTICES

    CRYSTAL LATTICE DEFECTS AND AMORPHOUS MATERIALS, Vol. 15, Núm. 1-4, pp. 45-51

1986

  1. Matrix elements of the Breit Hamiltonian

    Physical Review A, Vol. 34, Núm. 1, pp. 23-28

  2. Molecular associations: Values of the expansion parameters for new classes of atoms

    Journal of Computational Chemistry, Vol. 7, Núm. 1, pp. 55-57

1985

  1. New Slater-type orbital basis sets for first row transition elements

    The Journal of Chemical Physics, Vol. 85, Núm. 3, pp. 1475-1483

  2. Theoretical Study of the Tautomeric Equilibrium of 4(1H)-Pyridinone in Solution

    Journal of the American Chemical Society, Vol. 107, Núm. 25, pp. 7569-7572