Jasper Werhahn | Environmental Molecular Sciences Laboratory

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…

Development of accurate force fields for aqueous biological environments using a massively parallel multiscale approach

Lead Institution

Intel Corporation

Principal Investigator

Jeffrey Hammond

Project type

Capability Research

The ability to calculate accurate energies and properties of large molecules with massively-parallel computers presents an extraordinary opportunity to develop new models for bonded and non-bonded…

Hydrogen Bonds in Solid Hydrates of Aqueous Salts studied by
Quantum Simulations and Sub-picosecond Infrared Spectroscopy

Lead Institution

Technische Universität München

Principal Investigator

Alfred Laubereau

Project type

Exploratory Research

Solid hydrates of salts containing a fixed ratio of water molecules in their crystal structures have attracted special interest due to their importance in geology, chemistry, and physics. The quest…

Projects

Reliable Electronic Structure Prediction of Molecular Properties

Development of accurate force fields for aqueous biological environments using a massively parallel multiscale approach

Hydrogen Bonds in Solid Hydrates of Aqueous Salts studied by Quantum Simulations and Sub-picosecond Infrared Spectroscopy

Hydrogen Bonds in Solid Hydrates of Aqueous Salts studied by
Quantum Simulations and Sub-picosecond Infrared Spectroscopy