Theoretical and Computational Chemistry

We are focused primarily in developing affordable computational methods with good accuracy for a broad spectrum of applications in chemistry and material science. Our theoretical starting point is the most widely used method for electronic structure calculations: Density functional theory (DFT). Our current focus is on DFT calculation of spin systems, including spin dynamics. The next frontier for DFT that we are trying to tackle is calculations of spin states for large and complex system. We restrict the definition of large systems to molecules that have relevant biological activity, without periodicity (i.e., I will not consider materials in the solid-state, whose periodic nature presents several advantages and separated challenges). On the other side, complex systems include small molecules such as Cr₂ and stretched H₂ that are complicated because of their electronic configuration. The long-term goal of this project is to understand systems that are simultaneously large and complex. We are seeking for developments along two main lines:

• Database and software development: development and analysis of databases with broad chemical purpose, using modern data-science techniques. Our current focus is on the analysis of databases of spin systems.
• New DFT Functionals: methods for strong correlation (B13 and derived functionals, quantum monte carlo extension of strong-correlation functionals), and methods that are more affordable and scale better with system size (orbital-free DFT and molecular-mechanics corrected DFT in affordable basis sets).

Applications

• Chiral synthesis of organic compounds in collaboration with Dr. Norito Takenaka. This project was recently approved for funding through a NIH R15 grant.

• Anti-doping science in collaboration with Dr. Chris Chouinard. The aim of this research project is to bring computational chemistry into anti-doping science to facilitate development of new analytical chemistry technique to stay ahead of the curve in fighting doping in sports. This project was recently approved for funding through a grant from the Partnership for Clean Competition.

• Bio-organic chemistry, study of the uncaging mechanism of molecular photo-responsive caging compound to deliver neurotransmitter to the brain. In collaboration with Dr. Nasri Nesnas

Philosophy of Science

A recent interest of our group is the philosophy of science and education in chemistry. On this line of research, we focus on three important areas of the philosophy of chemistry:

• The importance of models and simulations, and their relations with experiment and reality.
• Symmetry breaking and the emergence of complexity.
• Emergent properties in simulations.
• Pedagogical issues in theoretical chemistry: conveying complex theoretical concepts to experimental scientists vs. science students of different backgrounds.