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 Oak Ridge Leadership Computing Facility 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 development of advanced materials.
Current Active Chemistry Projects
Chemistry
Accelerating COVID-19 drug discovery through leadership-scale graph neural net machine learning
Current PI: Thomas Miller, Entos, Inc.
Allocation Source:
Allocation Hours: 0
Chemistry
Using MD and QM/MM to improve drug candidates for nCoV-19 targets
Current PI: Gerardo Cisneros, University of North Texas
Allocation Source:
Allocation Hours: 0
Chemistry
Deciphering the Mysteries of Hydrogen Bonding in Water
Current PI: Sotiris Xantheas, Pacific Northwest National Laboratory
Allocation Source:
Allocation Hours: 0
Chemistry
Wave Dynamics in Rotating Detonation Engines using Machine-learning based Scalable Solver
Current PI: Venkatramanan Raman, University of Michigan
Allocation Source:
Allocation Hours: 0
Chemistry
Million atom chemical dynamics at heterogeneous aqueous interfaces
Current PI: Roberto Car, Princeton University
Allocation Source:
Allocation Hours: 0
Chemistry
IMPRESS
Current PI: Peter Coveney, University College London
Allocation Source:
Allocation Hours: 0
Chemistry
Atomistic Bridges to Carbon Defects @ Exascale
Current PI: Ashley Shields, Oak Ridge National Laboratory (ORNL)
Allocation Source:
Allocation Hours: 0
Chemistry
Electronic Structure and Excited States Dynamics of Quantum Materials
Current PI: Jacek Jakowski, Oak Ridge National Laboratory (ORNL)
Allocation Source:
Allocation Hours: 0
Chemistry
Turbulent Scalar-Mixing and Combustion in Supercritical Fluids
Current PI: Joseph Oefelein, Georgia Institute of Technology
Allocation Source:
Allocation Hours: 0
Chemistry
Quantum Simulations of Photosystem II and Cuprate Superconductivity
Current PI: Shiwei Zhang, Flatiron Institute
Allocation Source: DOE INCITE PROGRAM
Allocation Hours: 552,000
