Chemistry
Understanding the structure, behavior, and interactions of atoms and molecules is crucial to furthering modern science. From the treatment of genetic diseases to the development of efficient catalysts for use in industry, chemistry holds the key to solving many of today’s most pressing scientific challenges. Today’s advanced supercomputers are revealing the intricacies of matter in unprecedented detail, creating molecular models that are difficult to distinguish from the systems they describe.
Researchers are using National Center for Computational Sciences supercomputers to study the electronic structure of molecules and surfaces, an effort that could lead to a more rational design of chemical catalysts. The research has multiple applications, from hydrogen production and storage to advanced materials.
Chemistry Projects
An Integrated Approach to the Rational Design of Chemical Catalysts
- Robert Harrison, Oak Ridge National Laboratory
- 30,000,000 hours
Molecular Simulation of Complex Chemical Systems
- Christopher Mundy, Pacific Northwest National Laboratory
- 2,000,000 hours
Dynamically Tunable Ferroelectric Surface Catalysts
- Andrew Rappe, University of Pennsylvania
- 2,283,200 hours
Structural and Dynamical Studies of Hydronium and Hydroxide Ions in Bulk Water and at the Water/Air Interface Using Ab Initio Path Integral Simulations
- Thomas Miller, California Institute of Technology
- 12,000,000 hours
