Research areas

AutoMeKin: An automated method for reaction mechanism discovery

Over the last several years, computational chemistry has witnessed a surge in the development of methods for reaction mechanism discovery. Many of these methods predict complex reaction networks in an automated manner, where the search of reactions is usually more thorough than the traditional “by hand” approach.

Our group is actively involved in this endeavor, and a computer program named AutoMeKin has been developed. The program includes the following features: rare-event acceleration methods, graph theory-based algorithms to locate TS structures, a chemical knowledge-based method for reaction discovery, a statistical analysis of the chemical reaction networks and a web application for online job submissions.

Selected publications


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,


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


An automated method to find transition states using chemical dynamics simulations

E. Martínez-Núñez


An automated transition state search using classical trajectories initialized at multiple minima

Emilio Martínez-Núñez