James Franz

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…

(emslj3)Elucidation of Mechanisms for Selective Alkane Oxidation

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Donald Camaioni

Project type

Capability Research

This proposal will use computational chemistry methods to address questions of how peracids, hydroperoxy-coordinated metal ions and certain ligated metal ions accomplish the conversion of alkanes to…

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…

(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…

Ab initio molecular dynamics study of the hydrogen oxidation mechanism by Ni-based catalysts

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Simone Raugei

Project type

Exploratory Research

Abstract. Recent advances in transition-metal-based bio-inspired catalysts obtained in the Energy Frontier Research Center (EFRC) on "Molecular Electrocatalysis" (PI: Dr. Morris Bullock,…

Bioinspired electrocatalysts for small molecule activation.

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Wendy Shaw

Project type

Exploratory Research

The proposed EMSL research is in support of three DOE Basic Energy Sciences research programs that focus on the development of new classes of electrocatalysts for important energy storage and energy…

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…

Nanocrystalline MoS2 catalysts

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Wendy Shaw

Project type

Exploratory Research

Characterization by SEM of nanocrystalline MoS2 solids. We have 4 samples that we would like to analyze by SEM for nanostructure.

Heats of Formation of Organic Molecules

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

James Franz

Project type

Exploratory Research

Structure of Complex Proanthos\cyanidins by High Field NMR Spectroscopy

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

James Franz

Project type

Limited Scope

Pro anthocyanidins constitute an important category of polyphenolic substances found in a variety of plant systems, including cacao, tea, fruits, peanuts and other food plants. Epicatechin has been…

Projects