New theoretical developments and computational studies of complex processes in environmental chemistry, waste containment, and biochemistry
EMSL Project ID
9597
Abstract
The proposed project brings together projects from different fields that share common theoretical and computational challenges. The grand challenge of the project is represented by (1) the scale of the problem that requires cutting edge computational technology, (2) the development of modern methods to study complex interactions, and (3) development of universal tools inspired by the broad mix of collaborators. The project is divided up into theoretical development and computational studies where current methods and new developments will be used to study complex problems in (1) Environmental chemistry; (2) Waste containment; and (3) Biochemistry. The theoretical developments will be in adding self-interaction corrections, using density functionals including self-exchange, implementing hybrid OEP and Meta-GGA functionals, exploring the time-dependent DFT and GW approximation, and building QM/MM schemes. The projects include redox reactions at transition metal oxide surfaces, chemical reactions at the interface between transition metals and solvated environments, self-trapped excitons mediated diffusion in amorphous silica and zirconia, chemical processes of bioactive glasses, large-scale simulations of ?nontherm? processes due to excited states in insulators, and protein-protien interfaces in solvents. The objective is to better characterize complex processes by providing an accurate description of the local electronic structure in a wide range of molecular environments.
Project Details
Project type
Capability Research
Start Date
2005-10-01
End Date
2008-10-05
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members