Antonio Fernández Ramos (AFR) has a PhD (1998) in Chemistry from the University of Santiago de Compostela (USC), having Miguel A. Ríos and Jesús Rodríguez Otero as supervisors. From 1998 to the end of the year 2000, he was a Visiting Fellow of the National Research Council of Canada (NRCC) in Ottawa, working in collaboration with Zorka Smedarchina, Willem Siebrand and Marek Zgierki in the development of an approximate method capable of simulating the behavior multidimensional proton transfer reactions at low temperatures. This semiclassical method called Approximated Instanton Method (AIM) allows calculating tunneling splittings and thermal rate constants. The AIM methodology has been incorporated into the DOIT (Dynamics of Instanton Tunneling) program. In 2001 he was awarded a scholarship from the Fundaçao Para a Ciencia e a Tecnologia of the Portuguese government to work at the Universidade de Coimbra under the supervision of Antonio Varandas. At the end of 2001, he was awarded a Ramón y Cajal contract and joined the Group of Theoretical and Computational Chemistry of the USC. In 2006 he became Assistant Professor at the USC. That same year he passed the National Habilitation and since December 2007 he is Associate Professor at the USC.
Throughout his research career, AFR has been working in the field of chemical reaction dynamics, and more specifically in proton transfer reactions and for the last five years in the design of software able to simulated complex reactions. During the last years, AFR has collaborated assiduously with researchers of the NRCC, with whom it has developed, a new method called ‘Rainbow’ Instanton Model and a novel multidimensional Hamiltonian with mass dependent on the coordinate (PRE2014). He is the author of more than 80 scientific articles, 4 book chapters and two review articles on bimolecular reactions and on the variational transition state theory. In collaboration with Donald Truhlar of the University of Minnesota, AFR has developed different approaches that take into account quantum effects within the variational transition state theory (VTST) framework.
Recently, this collaboration resulted in the release in 2019 of a new program called Pilgrim (https://github.com/daferro/Pilgrim), as well as in a novel application of VTST that covers from ultra-low (interstellar) to very high (combustion) temperatures (JACS2018). Recently, he has extended VTST to systems with high conformational flexibility (JACS2012, JCP 2014) and has developed a new method that incorporates anharmonic effects due to internal rotations (JCP2013, JCTC2017). Related to that is the calculation of hindered rotor tunneling splittings (PCCP2016) and the development of two two software programs called Q2DTor (CPC2018) and Torsiflex(JCheminform2021).
He has supervised two PhD theses and in 2003 he was awarded the Prize of the Royal Spanish Society of Chemistry to Young Researchers. He is accredited to Full Professor since December 2015. His current scientific interests are focused on the development of chemical reaction dynamics methods and software, as well as its application to spectroscopy and to combustion, hydrogen transfer and catalytic reactions.
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)
Reaction of OH radicals with CH3NH2 in the gas phase: experimental (11.7-177.5 K) and computed rate coefficients (10-1000 K)
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
Correction to Theoretical Kinetics Study of the F(2P) + NH3 Hydrogen Abstraction Reaction
Chapter 9: The Calculation of Tunnelling Splittings Illustrated on Malonaldehyde
TorsiFlex: an automatic generator of torsional conformers. Application to the twenty proteinogenic amino acids.
New Approach for Correcting Noncovalent Interactions in Semiempirical Quantum Mechanical Methods: The Importance of Multiple-Orientation Sampling.
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.
Kinetics of the Methanol Reaction with OH at Interstellar, Atmospheric, and Combustion Temperatures.
Influence of Multiple Conformations and Paths on Rate Constants and Product Branching Ratios. Thermal Decomposition of 1-Propanol Radicals.
Entanglement and co-tunneling of two equivalent protons in hydrogen bond pairs.
Anharmonicity of Coupled Torsions: The Extended Two-Dimensional Torsion Method and Its Use to Assess More Approximate Methods.
Methanol dimer formation drastically enhances hydrogen abstraction from methanol by OH at low temperature.
Kinetic Isotope Effects in Multipath VTST: Application to a Hydrogen Abstraction Reaction.