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BSc in Chemistry at the University of Santiago de Compostela (USC, 1994), PhD in Chemistry at USC (1999).
Research visits: Varandas (Coimbra, Portugal), Persico (Pisa, Italy), Shalashilin (Leeds, UK) and Hase (Texas Tech, USA).
“Ramón y Cajal” researcher from 2001-2006. Appointed “Profesor Titular” in 2007.
Visiting Professor at University of Leeds (2013) and Université de Lille (2018).
My research is focussed on the development of theoretical models to study chemical reactions. See the publications for details.
Over the last years I’ve been involved in the Automated discovery of reaction Mechanisms and Kinetics: https://rxnkin.usc.es/index.php/AutoMeKin
Effect of temperature on the gas-phase reaction of CH3CN with OH radicals: experimental (T = 11.7-177.5 K) and computational (T = 10-400 K) kinetic study
Toward the Detection of Cyanoketene in the Interstellar Medium: New Hints from Quantum Chemistry and Rotational Spectroscopy
New prebiotic molecules in the interstellar medium from the reaction between vinyl alcohol and CN radicals: unsupervised reaction mechanism discovery, accurate electronic structure calculations and kinetic simulations
Gas-phase formation of glycolonitrile in the interstellar medium
Exploring unimolecular reactions in disilanol and ethanol: Insights and challenges
Competition between Abstraction and Addition Channels for the Reaction between the OH Radical and Vinyl Alcohol in the Interstellar Medium
C60+C60 molecular bonding revisited and expanded
Barrier Height Prediction by Machine Learning Correction of Semiempirical Calculations
Reaction of OH radicals with CH3NH2 in the gas phase: experimental (11.7-177.5 K) and computed rate coefficients (10-1000 K)
New Tools for Taming Complex Reaction Networks: The Unimolecular Decomposition of Indole Revisited
AutoMeKin2021: An open-source program for automated reaction discovery
ChemDyME: Kinetically Steered, Automated Mechanism Generation through Combined Molecular Dynamics and Master Equation Calculations.
Photoisomerization of Linear and Stacked Isomers of a Charged Styryl Dye: A Tandem Ion Mobility Study.
New Approach for Correcting Noncovalent Interactions in Semiempirical Quantum Mechanical Methods: The Importance of Multiple-Orientation Sampling.
Editorial: Application of Optimization Algorithms in Chemistry
Femtochemistry under scrutiny: Clocking state-resolved channels in the photodissociation of CH3I in the A -band.
A táboa periódica na era do » machine learning ».
vdW-TSSCDS—An automated and global procedure for the computation of stationary points on intermolecular potential energy surfaces.
Specific Reaction Parameter Multigrid POTFIT (SRP-MGPF): Automatic Generation of Sum-of-Products Form Potential Energy Surfaces for Quantum Dynamical Calculations.
L -Cysteine Modified by S-Sulfation: Consequence on Fragmentation Processes Elucidated by Tandem Mass Spectrometry and Chemical Dynamics Simulations.
Department of Physical Chemistry
Faculty of Chemistry
University of Santiago de Compostela
Spain