Doctor by the Universidade de Vigo with the thesis Exploring new applications for QTAIM and its complementarity with other methods (2015). Supervised by Dr. Ricardo Mosquera Castro.
Unraveling the Catalytic Mechanism of β-Cyclodextrin in the Vitamin D Formation
Combined DFT and Kinetic Monte Carlo Study of UiO-66 Catalysts for γ-Valerolactone Production
New computational tools for chemical kinetics: the Cathedral Package
Erratum: Correction: An integrated protocol to study hydrogen abstraction reactions by atomic hydrogen in flexible molecules: application to butanol isomers (Physical chemistry chemical physics : PCCP (2022) 24 5 (3043-3058))
Correction to: TorsiFlex: an automatic generator of torsional conformers. Application to the twenty proteinogenic amino acids (Journal of Cheminformatics, (2021), 13, 1, (100), 10.1186/s13321-021-00578-0)
An integrated protocol to study hydrogen abstraction reactions by atomic hydrogen in flexible molecules: application to butanol isomers.
Physical chemistry chemical physics : PCCP, 24(5), 3043-3058. 2022
Chapter 9: The Calculation of Tunnelling Splittings Illustrated on Malonaldehyde
TorsiFlex: an automatic generator of torsional conformers. Application to the twenty proteinogenic amino acids.
Role of Microsolvation and Quantum Effects in the Accurate Prediction of Kinetic Isotope Effects: The Case of Hydrogen Atom Abstraction in Ethanol by Atomic Hydrogen in Aqueous Solution
Pilgrim: A thermal rate constant calculator and a chemical kinetics simulator
Chemical reactivity from the vibrational ground-state level. The role of the tunneling path in the tautomerization of urea and derivatives
A Combined Systematic-Stochastic Algorithm for the Conformational Search in Flexible Acyclic Molecules.
Reply to the “Comment on «methanol dimer formation drastically enhances hydrogen abstraction from methanol by OH at low temperature»” by D. Heard, R. Shannon, J. Gomez Martin, R. Caravan, M. Blitz, J. Plane, M. Antiñolo, M. Agundez, E. Jimenez, B. Ballesteros, A. Canosa, G. El Dib, J. Albaladejo and J. Cernicharo,: Phys. Chem. Chem. Phys., 2018, 20, DOI: 10.1039/C7CP04561A
Q2DTor: A program to treat torsional anharmonicity through coupled pair torsions in flexible molecules.
Influence of Multiple Conformations and Paths on Rate Constants and Product Branching Ratios. Thermal Decomposition of 1-Propanol Radicals.