Shenggang Li

NMR and Computational Studies of Chemical Transformations at Complex Interfaces

Lead Institution

University of Alabama

Principal Investigator

David Dixon

Project type

Large-Scale EMSL Research

Catalysis provides the means of controlling the rates at which chemical bonds are formed or broken and the yields of desired products over undesired ones. New computational and experimental…

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…

(gc3-2002)Reliable Electronic Structure Calculations for Heavy Element Chemistry: Molecules Containing Actinides, Lanthanides, and Transition Metals

Lead Institution

Lawrence Berkeley National Laboratory

Principal Investigator

Wibe De Jong

Project type

Capability Research

We propose to perform ab initio electronic structure calculations based on molecular orbital theory and density functional theory with the proper treatment of relativistic effects to study complexes…

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…

NMR and Computational Studies of Chemical Transformations at Complex Interfaces for Catalytic Applications

Lead Institution

University of Alabama

Principal Investigator

David Dixon

Project type

Large-Scale EMSL Research

Catalysis science is at the core of many of the DOE's programs including its core energy mission. Catalysts, both homogeneous and heterogeneous, facilitate the control of chemical reactions by…

(gc3565)Reliable Electronic Structure Prediction of Molecular Properties

Lead Institution

University of Alabama

Principal Investigator

David Dixon

Project type

Capability Research

The area of environmental chemical science is dominated by issues of scaling in space and time. The goal of environmental science is to understand the current state of the environment based on our…

Projects

NMR and Computational Studies of Chemical Transformations at Complex Interfaces

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

(gc3-2002)Reliable Electronic Structure Calculations for Heavy Element Chemistry: Molecules Containing Actinides, Lanthanides, and Transition Metals

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

NMR and Computational Studies of Chemical Transformations at Complex Interfaces for Catalytic Applications

(gc3565)Reliable Electronic Structure Prediction of Molecular Properties