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Research interests

In my lab (Mathematical Modelling and Scientific Software Development Laboratory),  we are interested in multi-disciplinary problems, at the theoretical/computational level. The last research topics we have been working on consists of addressing the Protein folding problem,  improving theoretical thermochemistry predictions, and applying two-electron informational entropies to study electron correlation in atoms and molecules. We have been also working on the fundamental aspects of Statistical Thermodynamics; simulation, growth and characterization of fractals, and bubble dynamics in the human body. 

In our research group (Theoretical Chemical Physics), we are interested in studying weak non-covalent interactions, and more generally on studying the nature, properties and all aspects of the chemical bond. In addition, I have recently work on problems related to theoretical thermochemistry. We continuously develop our own scientific software. See for instance our suite for computing scalar and vector fields derivative of the electron density, from the perspective of Quantum Theory of Atoms in Molecules. In 20, we released this software under a GPL license. and in 2024 we released the second version. For more details please visit DensToolKit brief description page, the related 2015 article,  the 2024 article, or the official DensToolKit git repository.

I have also worked on studying two-dimensional granular materials. Here, we used molecular dynamics simulations for deepen our understanding of the experimental behaviour of projectiles impacting a two-dimensional bed of super light beads. A nice video, wherein we observe the formation and destruction of the contact network between the beads, when 5 projectiles impact the bed, can be found here. The video is an animation, however the experiment presents the same intruder's behaviour. 

 Please, have a glance at the publication list for specific projects.

Education background

Currently, I am a tenured professor (Profesor-investigador definitivo Titular A) at Faculty of Chemical Sciences of the Meritorious Autonomous University of Puebla, in Mexico. During 2015 I worked as a member of the Control System Development Software team at ELI - Beamlines. Previously, I was a postdoctoral fellow at the Chemistry Department of the University of Guelph, under the supervision of Prof. Saul Goldman. I was also a postdoc at Cinvestav-Monterrey, under the supervision of Prof. Jesús Carlos Ruiz Suárez.

I am a physicist with a background in theoretical chemistry, but during the last few years, I have switched to a Computational / High Performance Computing / Theoretical Physics / Theoretical Chemistry mix. 

Other sites

My Researchgate page.

My Google scholar's profile.

My ORCID page.

My linkedin profile.

My arXiv.