Joern Siepmann

(GC1)A Computational Approach to Understanding Oxidant Chemistry and Aerosol Formation in the Troposphere

Lead Institution

University of Minnesota

Principal Investigator

Joern Siepmann

Project type

Capability Research

Ozone production and aerosol formation in the troposphere are recognized as two major effects of energy-related air pollutants. Tropospheric ozone is of concern primarily because of its…

(GC5)Chemical Fate of Contaminants in the Environment: Chlorinated Hydrocarbons in the Groundwater

Lead Institution

University of Minnesota

Principal Investigator

Joern Siepmann

Project type

Capability Research

Chlorinated hydrocarbons (CHCs) are the most common contaminant found at hazardous waste sites and are the most prevalent contaminants on (Department of Energy) DOE weapons production sites. Many…

Computational Chemical Dynamics of Complex Systems

Lead Institution

University of Minnesota

Principal Investigator

Donald Truhlar

Project type

Capability Research

The goal of this project is to apply powerful new simulation techniques to tackle computationally challenging problems in chemical dynamics, with special emphasis on electrochemistry, heterogeneous…

(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…

(GC5-2002)Chemical Fate of Contaminants in the Environment: Chlorinated Hydrocarbons in the Groundwater

Lead Institution

University of Minnesota

Principal Investigator

Donald Truhlar

Project type

Capability Research

Chlorinated hydrocarbons (CHCs) are the most common contaminant found at hazardous waste sites and are the most prevalent contaminants on Department of Energy (DOE) weapons production sites. Many of…

(GC5-2002)Chemical Fate of Contaminants in the Environment: Chlorinated Hydrocarbons in the Groundwater

Lead Institution

University of Minnesota

Principal Investigator

Donald Truhlar

Project type

Capability Research

Chlorinated hydrocarbons (CHCs) are the most common contaminant found at hazardous waste sites and are the most prevalent contaminants on Department of Energy (DOE) weapons production sites. Many of…

Computational Chemical Dynamics of Complex Systems

Lead Institution

University of Minnesota

Principal Investigator

Donald Truhlar

Project type

Capability Research

The objective of this project is to develop and apply innovative high-performance computing techniques and simulation methods in order to address computationally challenging problems in chemical…

(gc3566)Direct Dynamics Simulations: From Molecules to Macromolecules and Condensed Phases

Lead Institution

Texas Technical University

Principal Investigator

William Hase

Project type

Capability Research

Time dependent atomic-level simulations will be used to study a series of chemical reactions to address a number of important environmental problems and research needs. The traditional approach for…

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…

Physical Chemistry of Heterogeneous Atmospheric Processes

Lead Institution

University of California, Irvine

Principal Investigator

Douglas Tobias

Project type

Capability Research

It is increasingly recognized that the physics and chemistry of the atmosphere is significantly influenced by the interfacial structure and properties of atmospheric particles. While the homogeneous…

Studies of long time scale processes of environmental importance

Lead Institution

Louisiana State University

Principal Investigator

Randall Hall

Project type

Capability Research

This proposal addresses two problems of importance to environmental molecular science related by the need to study processes occurring on long times scales. We will use a combination of novel…

Projects