Minh Nguyen

The Impact of Carbonate on Surface Protonation, Electron Transfer and Crystallization Reactions in Iron Oxide Nanoparticles and Colloids

Lead Institution

University of Alabama

Principal Investigator

David Dixon

Project type

Large-Scale EMSL Research

In this proposal we outline a plan to address three key issues of importance in the geochemical behavior of iron oxides and in the geochemical cycling of iron, specifically the influence of…

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…

Capture and Reduction of Metal Ions out of the
Environment by Biomolecular Systems

Lead Institution

Universidade Federal de Pernambuco

Principal Investigator

Roberto Lins Neto

Project type

Grand Challenge

The use of microbes and/or microbial components has been proven to be an efficient strategy for in situ environmental remediation technologies. The requested allocation of computer time is for…

Molecular Computational Studies In Geochemistry and Environmental Chemistry

Lead Institution

Corning, Inc.

Principal Investigator

James Rustad

Project type

Capability Research

This project is focused on prediction of reaction rates, mechanisms, and associated isotopic fractionation factors of key processes in low-temperature geochemistry. Such processes can play a key role…

(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…

(gc3568)Computational Design of Catalysts: The Control of Chemical Transformation

Lead Institution

University of Alabama

Principal Investigator

David Dixon

Project type

Capability Research

The petroleum and chemical industries contribute ~$500 billion to the GNP of the U.S. These industries rely for their financial well being on their ability to produce new products by using energy…

Computational Design of Materials for Hydrogen Storage

Lead Institution

University of Iceland

Principal Investigator

Hannes Jonsson

Project type

Capability Research

We will carry out a series of theoretical calculations related to the storage of hydrogen in condensed matter for mobile applications. The principal goals of the study are to: A. Identify…

Projects

The Impact of Carbonate on Surface Protonation, Electron Transfer and Crystallization Reactions in Iron Oxide Nanoparticles and Colloids

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

Capture and Reduction of Metal Ions out of the Environment by Biomolecular Systems

Molecular Computational Studies In Geochemistry and Environmental Chemistry

(gc3565)Reliable Electronic Structure Prediction of Molecular Properties

(gc3568)Computational Design of Catalysts: The Control of Chemical Transformation

Computational Design of Materials for Hydrogen Storage

Capture and Reduction of Metal Ions out of the
Environment by Biomolecular Systems