Publications by the researcher in collaboration with BERTA FERNANDEZ RODRIGUEZ (5)

2023

  1. Functional group corrections to the GFN2-xTB and PM6 semiempirical methods for noncovalent interactions in alkanes and alkenes

    Journal of Chemical Physics, Vol. 158, Núm. 12

2022

  1. The PM6-FGC Method: Improved Corrections for Amines and Amides

    Molecules, Vol. 27, Núm. 5

2021

  1. New Approach for Correcting Noncovalent Interactions in Semiempirical Quantum Mechanical Methods: The Importance of Multiple-Orientation Sampling

    Journal of Chemical Theory and Computation, Vol. 17, Núm. 9, pp. 5556-5567

2018

  1. Dissecting the concave–convex π-π interaction in corannulene and sumanene dimers: SAPT(DFT) analysis and performance of DFT dispersion-corrected methods

    Journal of Computational Chemistry, Vol. 39, Núm. 2, pp. 93-104

  2. Influence of Multiple Conformations and Paths on Rate Constants and Product Branching Ratios. Thermal Decomposition of 1-Propanol Radicals

    Journal of Physical Chemistry A, Vol. 122, Núm. 21, pp. 4790-4800