Georgios Fanourgakis

Reliable Electronic Structure Prediction of Molecular Properties

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Sotiris Xantheas

Project type

Capability Research

The field of environmental 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 knowledge…

SGI Altix Allocation for Advanced Computing Technology Lab

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Jarek Nieplocha

This is a placeholder proposal to manage time allocation under EMSL resource tracking system.

(gc1-2002)A Computational Approach to Understanding Aerosol Formation and Oxidant Chemistry in the Troposphere

Lead Institution

Purdue University

Principal Investigator

Joseph Francisco

Project type

Capability Research

An understanding of the mechanisms and kinetics of aerosol formation and ozone production in the troposphere are currently a high priority because they are recognized as two major effects of energy…

(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…

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…

Projects

Reliable Electronic Structure Prediction of Molecular Properties

SGI Altix Allocation for Advanced Computing Technology Lab

(gc1-2002)A Computational Approach to Understanding Aerosol Formation and Oxidant Chemistry in the Troposphere

(gc3565)Reliable Electronic Structure Prediction of Molecular Properties

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