Publicaciones en colaboración con investigadores/as de Universitat d'Alacant (9)

2024

  1. Rational Design of 7-Azaindole-Based Robust Microporous Hydrogen-Bonded Organic Framework for Gas Sorption

    Angewandte Chemie - International Edition

2021

  1. Effect of Substituents at Imide Positions on the Laser Performance of 1,7-Bay-Substituted Perylenediimide Dyes

    Journal of Physical Chemistry C, Vol. 125, Núm. 22, pp. 12277-12288

2018

  1. Quantum-chemical insights into the self-assembly of carbon-based supramolecular complexes

    Molecules, Vol. 23, Núm. 1

2017

  1. DLPNO-CCSD(T) scaled methods for the accurate treatment of large supramolecular complexes

    Journal of Computational Chemistry, Vol. 38, Núm. 21, pp. 1869-1878

2015

  1. Accurate treatment of large supramolecular complexes by double-hybrid density functionals coupled with nonlocal van der waals corrections

    Journal of Chemical Theory and Computation, Vol. 11, Núm. 3, pp. 932-939

  2. The nonlocal correlation density functional VV10: A successful attempt to accurately capture noncovalent interactions

    Annual Reports in Computational Chemistry, Vol. 11, pp. 37-102

2013

  1. Nonlocal van der Waals approach merged with double-hybrid density functionals: Toward the accurate treatment of noncovalent interactions

    Journal of Chemical Theory and Computation, Vol. 9, Núm. 8, pp. 3437-3443

  2. Obtaining the lattice energy of the anthracene crystal by modern yet affordable first-principles methods

    Journal of Chemical Physics, Vol. 138, Núm. 20

2011

  1. Ab initio modeling of donor-acceptor interactions and charge-transfer excitations in molecular complexes: The case of terthiophene- tetracyanoquinodimethane

    Journal of Chemical Theory and Computation, Vol. 7, Núm. 7, pp. 2068-2077