We are a research group in computational quantum chemistry at Morehouse College in Atlanta, GA. Our brand of chemistry research may differ drastically from what you might envision a chemists does. Rather than don a chrisp white lab coat and rush into a lab mixing dangerous chemicals together, we stay safe behind the comfort of our computers writing alg orithms and running calculations to better understand the physical nature of chemistry. Specifically, my group is inte rested in reaction mechanisms and better understanding how fundamental molecular forces help to drive chemical reactio ns. Highly motivated undergraduate students in the Atlanta University Center who are interested in doing research with us, are encouraged to contact Dr. Derricotte directly. Check out our current research areas and see if you’re interested:
Noncovalent Interactions in Reaction Mechanisms
Our group is interested in studying reaction mechanisms and characterizing the noncovalent interactions that occur throughout the reaction between interacting molecules. We approach this by utilizing symmetry-adapted perturbation theory on structures throughout the reaction coordinate to characterize the electrostatic, exchange, induction, and dispersion interactions throughout the mechanism.
Activation Strain and Reaction Force Analysis
To investigate chemical reactions, we utilize two approaches known as reaction force analysis and the activation strain model. The reaction force is defined as the negative gradient of the energy with respect to the reaction coordinate. Using this approach it is possible for us to parition the reaction coordinate into distinct regions to isolate where different mechanisms are occuring. The activation strain model decomposes the reaction energy into contributions from geometric strain and electronic interaction.
Open-Source Quantum Chemistry Software Development
All methods developed in our group are implemented in pyREX (Python Reaction Energy eXtension), a standalone open-source Python code for reaction force analysis of chemical reactions. pyREX is interfaced with the popular quantum chemistry packages PSI4 and pySCF.