Jincheng Du

Computational Design of Catalysts: The Control of Chemical Transformation to Minimize the Environmental Impact of Chemical Processes

Lead Institution

University of Alabama

Principal Investigator

David Dixon

Project type

Capability Research

Catalysis is governed by a delicate balance between a myriad of competing bond making and breaking processes including adsorption, reaction, desorption, and surface diffusion that occur at active…

Complex processes in separations, catalysis, hybrid materials, and nuclear energy and waste management

Lead Institution

University of Arizona

Principal Investigator

L. Corrales

Project type

Capability Research

As computational capabilities increase, the use of first principles based methodologies allows the investigation of even more complex behavior (than has been studied before) associated with catalysis…

Evolution of Defects and Interfaces in Ceramics under Irradiation

Lead Institution

University of Tennessee

Principal Investigator

William Weber

Project type

Large-Scale EMSL Research

The proposed work is to develop atomic-level understanding of the production and evolution of defects and interfaces in ceramics under ion and electron irradiation. Research will also focus on the…

Computational chemical and materials science to study nanoscale surface reactivity and radiation resistance of metal oxides

Lead Institution

University of Minnesota

Principal Investigator

Joern Siepmann

Project type

Exploratory Research

This particular research in the Molecular Interactions and Transformations group is aimed at achieving a fundamental molecular level understanding of the generation, transport and fate of excited…

New theoretical developments and computational studies of complex processes in environmental chemistry, waste containment, and biochemistry

Lead Institution

University of Arizona

Principal Investigator

L. Corrales

Project type

Capability Research

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…

Projects

Computational Design of Catalysts: The Control of Chemical Transformation to Minimize the Environmental Impact of Chemical Processes

Complex processes in separations, catalysis, hybrid materials, and nuclear energy and waste management

Evolution of Defects and Interfaces in Ceramics under Irradiation

Computational chemical and materials science to study nanoscale surface reactivity and radiation resistance of metal oxides

New theoretical developments and computational studies of complex processes in environmental chemistry, waste containment, and biochemistry