Tags: Computational Theoretical Chemistry Seminar

The simulation of the optical spectra of chiral compounds is among the most challenging problems in all quantum chemistry.  Solvation, temperature (molecular vibrations), electron correlation, and more all play pivotal roles in the quantitative – and sometimes even the qualitative – accuracy of theoretical models of such properties. In this lecture, we will explore the significance of each of these components and the current state of…

Interactions between molecules govern the structure of liquids, molecular solids, and biomolecules, and they dictate how drugs bind to proteins.  However, the fundamentals of how molecules interact are hard to extract from experiments on such complex chemical environments.  This talk will describe how computational quantum chemistry can provide deeper insight into drug binding, solute-solute interactions in solvent, and the lattice…

The design of improved nanoporous materials, such as MOFs for water harvesting and carbon capture and zeolites for hydrocarbon synthesis and conversion, requires the reliable prediction of rate and equilibrium constants, i.e. free energies, for adsorption/desorption and elementary reaction steps with no other input than the atomic positions. To be relevant, predictions have to be made with an accuracy that is comparable to experiment.  For…