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
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.
Enhancing Automated Reaction Discovery with Boxed Molecular Dynamics in Energy Space.
tsscds2018: A code for automated discovery of chemical reaction mechanisms and solving the kinetics
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
A trajectory-based method to explore reaction mechanisms
Quasi-Classical Trajectory Dynamics Study of the Cl(2P) + C2H6 → HCl(v,j) + C2H5 Reaction. Comparison with Experiment
Influence of Multiple Conformations and Paths on Rate Constants and Product Branching Ratios. Thermal Decomposition of 1-Propanol Radicals.
Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces
Is Photolytic Production a Viable Source of HCN and HNC in Astrophysical Environments? A Laboratory-based Feasibility Study of Methyl Cyanoformate.