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Rafal Bachorz

Institution
Universitaet Karlsruhe

Projects

(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…

Molecular Energetics of Clustered Damage Sites in DNA

Lead Institution
Heriot-Watt University
Principal Investigator
Maciej Gutowski
Project type
Capability Research
The objective of this project is to use state-of-the-art computational chemistry models to obtain molecular insight and characterization of the structure, energetics, and spectroscopy of singly and…

Structure and Recognition in Microbial Membranes Proteins, and DNA

Lead Institution
Oak Ridge National Laboratory
Principal Investigator
T. Straatsma
Project type
Capability Research
Developments in simulation methodologies as well as computer hardware have enabled the molecular simulation of biological systems of increasing size and with increasing accuracy, providing molecular…

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…

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…