Publicaciones en colaboración con investigadores/as de Universidad de Málaga (5)

2024

  1. Automatic Determination of the Non-Covalent Stable Conformations of the NO2-Pyrene Cluster in Full Dimensionality (81D) Using the vdW-TSSCDS Approach

    ChemPhysChem, Vol. 25, Núm. 10

2019

  1. vdW-TSSCDS—An automated and global procedure for the computation of stationary points on intermolecular potential energy surfaces

    International Journal of Quantum Chemistry, Vol. 119, Núm. 21

2018

  1. Breathing-Dependent Redox Activity in a Tetrathiafulvalene-Based Metal-Organic Framework

    Journal of the American Chemical Society, Vol. 140, Núm. 33, pp. 10562-10569

2013

  1. Thermomagnetic molecular system based on TTF-PTM radical: Switching the spin and charge delocalization

    Journal of Physical Chemistry Letters, Vol. 4, Núm. 16, pp. 2721-2726

1999

  1. Intramolecular proton transfer in 2-(2'-hydroxyphenyl)benzoxazole: The reliability of ab initio calculations on simplified structures

    Journal of Molecular Structure: THEOCHEM, Vol. 489, Núm. 2-3, pp. 255-262