In situ constraints on reactive nitrogen cycling at atmospheric interfaces

Abstract:

Density-Functional Theory: Some Delocalized Accounts

Diabatic States for Spectroscopy and Electron Transfer Processes

Improving the accuracy and efficiency of semiclassical surface hopping calculations

Operando spectroscopy of chemically reacting flows in heterogeneous catalysis

How can photosynthetic light harvesting have a quantum efficiency approaching unity

Simulating chemical and redox processes in solution and in enzymes with multiscale approaches

Abstract: Combined QM/MM methods provide an accurate and efficient
energetic description of complex chemical and biological systems,
leading to significant advances in the understanding of chemical
reactions in solution and in enzymes. Ab initio QM/MM methods
capitalize on the accuracy and reliability of the associated quantum
mechanical approaches, however at a much higher computational cost
compared with semiempirical quantum mechanical approaches. Thus

UCI Department of Chemistry

Physical Seminar

Excited State Dynamics of Conjugated Molecules.

Single-molecule measurements of DNA topoisomerase activity and inhibition

In situ constraints on reactive nitrogen cycling at atmospheric interfaces