Antonio Fernández-Ramos

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 Zgierski 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 simulate 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, 5 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 2020 of a new software program called Pilgrim (https://github.com/cathedralpkg/Pilgrim) (CPC2020), as well as in a novel application of VTST that covers from ultra-low (interstellar) to very high (combustion) temperatures (JACS2018). Recent contributions include: the extension of VTST to systems with high conformational flexibility (JACS2012, JPCA2018), the application of VTST at ultra-low temperatures (PCCP2020), and the development of a new method that incorporates anharmonic effects due to internal rotations (JCP2013, JCTC2017). Additionally, two new software programs from the research group, called Q2DTor (CPC2018) and Torsiflex (to be released in 2021), are directed towards the evaluation of accurate thermochemical functions in flexible molecules. 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.