Publicacións nas que colabora con BERTA FERNANDEZ 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. 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

1992

  1. Tautomerism-to be taken lightly : an undergraduate spectroscopic experiment, familiarises students with ESIPT (excited state intramolecular proton transfer) processes, and demostrates the importance of these techniques for molecular characterisation

    Education in chemistry, Vol. 29, Núm. 5, pp. 139-141