Theresa Windus

(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…

(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…

Large-scale computational modeling of the chemical transformation of actinide elements at interfaces

Lead Institution

Lawrence Berkeley National Laboratory

Principal Investigator

Wibe De Jong

Project type

Large-Scale EMSL Research

Subsurface migration of radioactive waste resulting from nuclear energy and weapons production is a critical issue to the U.S. Department of Energy (DOE), and the safe and cost-effective disposal of…

Kinetics Study on the Pyrolysis and Oxidation of Energetic Materials by Multireference Second-Order Perturbation Theory and Multireference Coupled-Cluster Theory

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Karol Kowalski

Ignition is undoubtedly one of the most critical events governing the satisfactory performance of many combustion devices including rocket engines that launch national security payloads by the three…

Kinetics Study on the Pyrolysis and Oxidation of Energetic Materials by Multireference Second-Order Perturbation Theory and Multireference Coupled-Cluster Theory

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Karol Kowalski

Ignition is undoubtedly one of the most critical events governing the satisfactory performance of many combustion devices including rocket engines that launch national security payloads by the three…

Development of efficient implementations of many-body electronic structure methods for the Intel MIC

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Karol Kowalski

We propose to modernize the NWChem suite of computational chemistry codes towards effective utilization of the emergent hybrid parallel computer systems based on the Intel Many Integrated Core…

Common Architecture Chemistry Components for Terascale Simulations

Lead Institution

Sandia National Laboratory

Principal Investigator

Joseph Kenny

Project type

Exploratory Research

We plan to utilize the HP cluster for porting and testing of our Common Component Architecture infrastructure and components on the IA64 architecture. In addition, we will utilize this platform in…

Reliable Relativistic Quantum Chemistry Calculations for Molecules with Heavy Elements

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 wavefunction theory and density functional theory (DFT). The calculations will include a proper treatment of relativistic…

Nucleation, Growth and Evaporation Rates of Aerosols

Lead Institution

Iowa State University

Principal Investigator

Theresa Windus

Project type

Capability Research

Aerosols are a critical component in atmospheric radiative forcing and can affect climate in multiple ways - including scattering and absorption of radiation and forming cloud droplets (cloud…

Large-scale computational modeling of the chemical behavior of actinide elements at interfaces

Lead Institution

Lawrence Berkeley National Laboratory

Principal Investigator

Wibe De Jong

Project type

Capability Research

High performance parallel computational resources and scalable software has enabled computational chemistry to model actinides at various interfaces, in the presence of multiple ligands in solution,…

Ab initio calculations of GTP hydrolysis by using NWChem and TAO components

Lead Institution

Iowa State University

Principal Investigator

Theresa Windus

Project type

Capability Research

As part of the Common Component Architecture (CCA) project funded by the U. S. Dept. of Energy (DOE) under the Scientific Discovery through Advanced Computing (SciDAC) program, we are developing…

Ab initio calculations of GTP hydrolysis by using NWChem and TAO components

Lead Institution

Iowa State University

Principal Investigator

Theresa Windus

Project type

Exploratory Research

As part of the Common Component Architecture (CCA) project funded by the U. S. Dept. of Energy (DOE) under the Scientific Discovery through Advanced Computing (SciDAC) program, we are developing…

Highly scalable molecular scale software development for environmental sciences

Lead Institution

Iowa State University

Principal Investigator

Theresa Windus

Project type

Capability Research

Understanding the complex chemistry and physical properties of systems ranging from small gas-phase clusters to the solution phase is one of the major challenges for environmental sciences. Many…

Projects