Binary Flasks, Computers in Chemistry

Raymundo Hernández-Esparza, McMaster University
Shutterstock Chemistry Graphic

Nowadays, chemistry research is enriched by theoretical experience and computational simulation, so much so that simulation in chemistry enjoys an essential position in research. Computational chemistry has been borrowing tools from various fields, such as data science, concurrent programming or general-purpose programming on graphics processing units. We could classify the questions that we ask ourselves as chemists into two large families. A) Given a set of atoms that leads them to have a geometry to form molecules or crystals. B) Given a geometry, what properties do these molecules or crystals have, isolated or together, that lead them to react.

In the first group, the literature on the optimization of geometries is vast. Another question that would easily fall into this first part is the nature of chemical bonding, which is what brings atoms together in a particular way. In the next group, we could list aspects such as that chemical reactivity.

In this seminar, I will try to address these two questions by using programs developed in the research groups to which I have belonged.