Group members

Saulo Vázquez Rodríguez

University Professor

Research profiles


Saulo A. Vázquez Rodríguez was born in Cee (A Coruña, Spain) in 1961. He studied chemistry at the University of Santiago de Compostela (USC), where he graduated in June 1984. He obtained the Ph.D. degree in 1989 from the same university. He did postdoctoral work in the research groups of Prof. N. L. Allinger (University of Athens, Georgia, USA) and Prof. N. C. Handy (University of Cambrige, UK). In 1992 he got Associate Professor at the Department of Physical Chemistry where now he works as Full Professor.

Over the last two decades, his research has been devoted to understanding the dynamics of chemical reactions in gas phase as well as the dynamics of collisions of molecules with self-assembled monolayers.

Recently, his research interest is mostly focused on the development of automated methods for predicting reaction mechanisms and kinetics of complex reactions, as well as on the development and improvement of intermolecular potentials for molecular-mechanics force fields and semiempirical Hamiltonians.

Research Areas



Functional group corrections to the GFN2-xTB and PM6 semiempirical methods for noncovalent interactions in alkanes and alkenes

Cabaleiro-Lago, E.M. Fernández, B. Rodríguez-Fernández, R. Rodríguez-Otero, J. Vázquez, S.A.


Exploring unimolecular reactions in disilanol and ethanol: Insights and challenges

Vázquez, S.A. Martínez-Núñez, E. Preston, T.J.


The PM6-FGC Method: Improved Corrections for Amines and Amides.

Ríos-García, M., Fernández, B., Rodríguez-Otero, J., Cabaleiro-Lago, E. M., & Vázquez, S. A.


Electrostatic penetration effects stand at the heart of aromatic π interactions

Cabaleiro-Lago, E. M., Rodríguez-Otero, J., & Vázquez, S. A.


AutoMeKin2021: An open-source program for automated reaction discovery

E Martínez-Nuñez, G.L. Barnes, D.R. Glowacki, S. Kopec, D. Pelaez, A. Rodriguez, R. Rodriguez-Fernandez, R.J. Shannon, J.J.P. Stewart, P.G. Tahoces, S.A. Vazquez,


Vibrational Energy Relaxation of Deuterium Fluoride in d-Dichloromethane: Insights from Different Potentials.

Zhang, X., Vázquez, S. A., & Harvey, J. N.


New Approach for Correcting Noncovalent Interactions in Semiempirical Quantum Mechanical Methods: The Importance of Multiple-Orientation Sampling.

Pérez-Tabero, S., Fernández, B., Cabaleiro-Lago, E. M., Martínez-Núñez, E., & Vázquez, S. A.


The relative position of π-π interacting rings notably changes the nature of the substituent effect

Cabaleiro-Lago, E. M., Rodríguez-Otero, J., & Vázquez, S. A.


tsscds2018: A code for automated discovery of chemical reaction mechanisms and solving the kinetics

Aurelio Rodríguez, Roberto Rodríguez-Fernández, Saulo A. Vázquez, George L. Barnes, James J. P. Stewart, Emilio Martínez-Núñez


A trajectory-based method to explore reaction mechanisms

Vázquez, S. A., Otero, X. L., & Martinez-Nunez, E.


Influence of Multiple Conformations and Paths on Rate Constants and Product Branching Ratios. Thermal Decomposition of 1-Propanol Radicals.

Ferro-Costas, D., Martínez-Núñez, E., Rodríguez-Otero, J., Cabaleiro-Lago, E., Estévez, C. M., Fernández, B., Fernández-Ramos, A., & Vázquez, S. A.


Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces

Spezia, R., Martínez-Nuñez, E., Vazquez, S., & Hase, W. L.


Is Photolytic Production a Viable Source of HCN and HNC in Astrophysical Environments? A Laboratory-based Feasibility Study of Methyl Cyanoformate.

Wilhelm, M. J., Martínez-Núñez, E., González-Vázquez, J., Vázquez, S. A., Smith, J. M., & Dai, H.-L.


GAFit: A general-purpose, user-friendly program for fitting potential energy surfaces.

Rodríguez-Fernández, R., Pereira, F. B., Marques, J. M. C., Martínez-Núñez, E., & Vázquez, S. A.


An automated method to find reaction mechanisms and solve the kinetics in organometallic catalysis.

Varela, J.A. Vázquez, S.A. Martínez-Núñez, E.


Relevance of weak intermolecular forces on the supramolecular structure of free or DMSO solvated 5-(4-X-benzylidene)rhodanines (X = F, Cl, Br, I).

Casas, J. S., Castaño, M. V., Couce, M. D., Sánchez, A., Sordo, J., Torres, M. D., Vázquez, S. A., & Vázquez-López, E. M.


Photodissociation of acryloyl chloride at 193 nm: Interpretation of the product energy distributions, and new elimination pathways.

Pérez-Soto, R., Vázquez, S. A., & Martínez-Núñez, E.


Molecular dynamics simulations for designing biomimetic pores based on internally functionalized self-assembling α,γ-peptide nanotubes.

Calvelo, M., Vázquez, S., & García-Fandiño, R.


HCN elimination from vinyl cyanide: Product energy partitioning, the role of hydrogen-deuterium exchange reactions and a new pathway.

Vázquez, S. A., & Martínez-Núñez, E.