Professor John Herbert

Professor John Herbert
Department of Chemistry and Biochemistry
Ohio State University

Multiscale Approximations in Quantum Chemistry

A family of modern “QM/QM” approximations will be described, which reduce the cost of electronic structure calculations without introducing the ambiguity of a quantum/classical (QM/MM) interface.  Among these approaches, two will be highlighted.  (1) Fragment-based methods that can provide converged ab initio benchmarks for enzymatic thermochemistry and protein–ligand binding, enabling one to separate DFT errors from finite model-system errors.  (2) Hybrid methods for noncovalent interactions that afford accurate interaction energies and physically meaningful components thereof.  We have used these methods to investigate the fundamental molecular physics of pi-stacking interactions, with results that upset conventional orthodoxy in synthetic organic chemistry.

Host: Professor Jan-Niklas Boyn