Sergiy Bubin

University of Arizona

Projects

Benchmark non-Born--Oppenheimer calculations on small molecules

Lead Institution

University of Arizona

Principal Investigator

Ludwik Adamowicz

Project type

Exploratory Research

The proposed research addresses the development and tests theoretical methods that allow very accurate variational calculations of atomic and molecular systems without using the Born--Oppenheimer…

(gc3551)Complex Enzymatic Reactions Studied by Molecular Modeling and Electronic Structure Calculations.

Lead Institution

Oak Ridge National Laboratory

Principal Investigator

T. Straatsma

Project type

Capability Research

This proposal concerns the continued development and application of modeling capabilities for the study of complex enzymatic reactions, in particular those that involve electron transfer and/or…