Alex Samuels

Computational Mechanistic Studies of Water Oxidation by Ru Based Catalysts

Lead Institution

Washington State University

Principal Investigator

Aurora Clark

Project type

Exploratory Research

The development of catalysts which can produce H2 or other fuels and are made from earth-abundant materials is dependent upon the fundamental nature of the catalytic reactions and is closely linked…

Large-scale computational modeling of the chemical transformation of actinide elements at interfaces

Lead Institution

Lawrence Berkeley National Laboratory

Principal Investigator

Wibe De Jong

Project type

Large-Scale EMSL Research

Subsurface migration of radioactive waste resulting from nuclear energy and weapons production is a critical issue to the U.S. Department of Energy (DOE), and the safe and cost-effective disposal of…

Large-scale computational modeling of the chemical behavior of actinide elements at interfaces

Lead Institution

Lawrence Berkeley National Laboratory

Principal Investigator

Wibe De Jong

Project type

Capability Research

High performance parallel computational resources and scalable software has enabled computational chemistry to model actinides at various interfaces, in the presence of multiple ligands in solution,…

Density Function Theory Studies of Complex Systems: Structure, Dynamics, and Excited States

Lead Institution

University of Arizona

Principal Investigator

L. Corrales

Project type

Capability Research

Our goal is to use DFT approaches to investigate structural and dynamical properties of composite systems by partitioning the underlying elements of such complex systems into the components that are…

Projects

Computational Mechanistic Studies of Water Oxidation by Ru Based Catalysts

Large-scale computational modeling of the chemical transformation of actinide elements at interfaces

Large-scale computational modeling of the chemical behavior of actinide elements at interfaces

Density Function Theory Studies of Complex Systems: Structure, Dynamics, and Excited States