“Neat, Simple, and Wrong: Debunking Electrostatic Myths Regarding Noncovalent Interactions"

Abstract

Accurate description of non-covalent interactions is a challenging problem for computational quantum chemistry, especially with regard to London dispersion interactions.  Our group is developing new computational tools that facilitate accurate calculations in supramolecular complexes of unprecedented size, e.g., a ligand bound to a protein, or a molecule on the surface of a graphene nanoflake.  These methods furthermore decompose the interaction energy into physically-meaningful components including electrostatics, Pauli (or steric) repulsion, polarization, dispersion, and charge transfer.   This talk will focus on what these decompositions have taught us about the basic molecular physics of noncovalent interactions, and will focus in particular on dispelling several incorrect ideas that continue to pervade modern textbooks.

Biography

John Herbert received B.S. degrees in chemistry and mathematics from Kansas State University in 1998, where he was a Barry M. Goldwater Scholar. He received a Ph.D. in physical chemistry from the University of Wisconsin-Madison in 2003, where he was a National Defense Science and Engineering Graduate Fellow with John Harriman. This was followed by postdoctoral work with Anne McCoy at The Ohio State University and, subsequently, with Martin Head-Gordon at the University of California-Berkeley, where he was a National Science Foundation Mathematical Sciences Postdoctoral Fellow. He joined the Ohio State faculty in 2006. Professor Herbert received a CAREER award from the National Science Foundation and a Presidential Early Career Award for Scientists and Engineers (PECASE) from the White House Office of Science and Technology Policy.  Other awards include an Alfred P. Sloan Foundation Research Fellowship, the Camille Dreyfus Teacher-Scholar Award, and the ACS Outstanding Junior Faculty Award in Computational Chemistry, and an Alexander von Humboldt Foundation Fellowship.