Publications by the researcher in collaboration with SAULO ANGEL VAZQUEZ RODRIGUEZ (6)

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. Electrostatic penetration effects stand at the heart of aromatic π interactions

    Physical Chemistry Chemical Physics, Vol. 24, Núm. 15, pp. 8979-8991

  2. 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

2020

  1. The relative position of π-π interacting rings notably changes the nature of the substituent effect

    Physical Chemistry Chemical Physics, Vol. 22, Núm. 21, pp. 12068-12081

2018

  1. 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