LOPEZ SOSA, LUIS

I completed my doctoral studies in chemical sciences, specializing in theoretical chemistry, under the supervision of Dr. Patrizia Calaminici, in the Chemistry Department of the Center for Research and Advanced Studies of the National Polytechnic Institute (Cinvestav-IPN), in Mexico City, Mexico. During the 5 years of my doctoral studies (direct doctorate) and the 3 years of my postdoctoral fellowship in the research group of Dr. Calaminici and Dr. Andreas Köster at Cinvestav-IPN, I focused on developing, implementing, and validating molecular structure optimization algorithms, transition state search algorithms, and algorithms for calculating intrinsic reaction coordinates using the deMon2k software (http://www.demon-software.com). All of the above is aimed at studying the electronic and structural properties, as well as the reaction mechanisms, of systems such as transition metal clusters (Pd, Ag, Au, Ni, Cu, and V) and 2D materials (graphene and h-BN), for their potential application as electrocatalysts in the oxygen reduction reaction (ORR) and as sensors for toxic gases. Additionally, I have studied gas-phase and explicitly solvent-based cycloaddition reactions using the hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) method. All of this is within the framework of density functional theory (DFT).

Currently, I work as a part-time researcher at the National Technological Institute of Mexico, Valle de Etla campus, Oaxaca, where I have taught courses and workshops. I am part of the developers’ team for the deMon2k program and hold the candidate level of the National System of Researchers (SNII). Additionally, I am focused on using artificial intelligence tools, such as machine learning, to reduce computation time and enable the study of more complex systems, such as materials.