What was your research topic and how did you become interested in it?

I became interested in chemistry as a child when I understood that, much like LEGO building blocks, a variety of forms within the universe are created using the same blocks of matter. Later, during my undergraduate studies in Colombia, I started combining this interest with my passion for computation.

During my doctoral studies, I worked in theoretical and computational chemistry. Theoretical chemists develop mathematical methods to accurately describe the physics of matter at the atomistic scale, while computational chemists implement such methods into efficient computer programs. These programs are used by the scientific community to calculate structures and predict properties of molecules and solids.

A challenging problem in this field is the accurate modeling of molecules that approach closely enough to interact, but with energies low enough not establish chemical bonds between them. My doctoral research focused on how to approach intermolecular interactions from two different theoretical perspectives: The Effective Fragment Potential (EFP) method and Density Functional Theory (DFT). First, I worked on important problems in DFT, such as the accurate description of charge transfer, electronic dispersion, and molecular excited states, which are relevant in materials science, clean energy, and nanotechnology.

Then, I shifted my focus to the EFP method. Such method is a systematic approach to describing intermolecular interactions in a simplified way, and it is mainly applied to describe motion in condensed matter: liquids and solids. It is especially useful in modeling water in chemical reactions and processes involving aqueous solvents.

The project I enjoyed the most was exploring the thermodynamic equilibrium between liquid water and ice using the EFP method. Understanding the molecular behavior of water and ice is essential in hydrological models, used to study environmental phenomena like the accelerated melting of high-mountain glaciers in tropical regions. For example, the Colombian Institute of Hydrology, Meteorology and Environmental Studies (IDEAM) used hydrological models to estimate that 57% of Colombia’s ice has melted in the last three decades. With this project, I could see how what I was studying helped to address problems that affect the Colombian society.