Wed. Oct. 21, 2020
|6:00 pm: Executive Committee Meeting|
|7:00 pm: Social time|
|7:15 pm: Morley Award presentation and address|
From Electron Correlation to Condensed-Phase Spectroscopy: A Quantum Chemist’s Perspective
John M. Herbert, Professor, The Ohio State University, Department of Chemistry & Biochemistry
This talk will give an overview of research projects in my group, which are generally aimed at developing the methodology of computational quantum chemistry. A significant fraction of our research program is aimed at “computational spectroscopy”, with examples that include optical spectroscopy of photovoltaic materials, vibrational and photoelectron spectroscopy at the air/water interface, and resonance Raman spectroscopy of metalloproteins. We are also interested in the fundamentals of electronic structure and electron correlation, and along those lines have been carefully reinvestigating the quantum mechanics of noncovalent interactions. In so doing, we are debunking a variety of long-standing myths that are still pervasive in textbooks, regarding such fundamental topics as π-stacking and hydrogen bonding. Finally, we are developing multiscale approaches to the electron correlation problem, as modern replacements for QM/MM methods, and have proof-of-concept examples of fully quantum-mechanical calculations in proteins with 1,000+ atoms, on modest computational resources.