New paradigms for computationally interrogating atomic scale reaction mechanisms

This talk will provide an overview of our group’s recent work in understanding and developing computational chemistry methods to better elucidate atomic scale chemical reaction mechanisms across chemical compound space. I will show work describing calculation schemes that use quantum alchemy for computational catalysis, atomic properties, and bond energy predictions.[1,2,3] I will also describe progress toward the development of Bond Energy from Bond Orders and Populations (BEBOP) methods,[4,5] classes of semi-empirical methods that can provide a) approximate atomization energies based on interatomic bond energy decompositions and b) approximate zero-point energies, and more, all based on just one single quantum chemistry calculation for high quality orbital populations. Outlook for improving all these methods’ accuracy, lowering their computational cost, and extending their usefulness across chemistry and materials science will be discussed.

Figure 1. This figure of a CCS explorer is better than any figure I could provide at this time.

1. E.A. Eikey, A. M. Maldonado, C. D. Griego, G. F. von Rudorff, J. A. Keith, J. Chem. Phys. 2022, 156, 26694.
2. E.A. Eikey, A. M. Maldonado, C. D. Griego, G. F. von Rudorff, J.A. Keith, J. Chem. Phys. 2022, 156, 204111.
3. C. D. Griego, G. F. von Rudorff, and J.A. Keith, (in preparation).
4. B. Zulueta, S.V. Tulyani, P.R. Westmoreland, M.J. Frisch, E.J. Petersson, G.A. Petersson, J.A. Keith, J. Chem. Theory Comput. 2022, 18 4774–4794.
5. B. Zulueta, G.A. Petersson, J.A. Keith, (in preparation).