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

Deciphering the Mysteries of Hydrogen Bonding in Water

Current PI: Sotiris Xantheas, Pacific Northwest National Laboratory
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Allocation Hours: 0

Chemistry

Wave Dynamics in Rotating Detonation Engines using Machine-learning based Scalable Solver

Current PI: Venkatramanan Raman, University of Michigan
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Allocation Hours: 0

Chemistry

Million atom chemical dynamics at heterogeneous aqueous interfaces

Current PI: Roberto Car, Princeton University
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Chemistry

IMPRESS

Current PI: Peter Coveney, University College London
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Allocation Hours: 0

Chemistry

COMPBIO: COMbining deep-learning with Physics-Based affinIty estimatiOn

Current PI: Peter Coveney, University College London
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Allocation Hours: 0

Chemistry

Atomistic Bridges to Carbon Defects @ Exascale

Current PI: Ashley Shields, Oak Ridge National Laboratory (ORNL)
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Allocation Hours: 0

Chemistry

PRECISE: Predictive Electronic Structure Modeling of Heavy Elements

Current PI: Lucas Visscher, Vrije Universiteit Amsterdam
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Allocation Hours: 0

Chemistry

Predictive Chemistry Of Realistic Systems For Advanced Nuclear Energy

Current PI: David Dixon, University of Alabama Tuscaloosa
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Allocation Hours: 0

Chemistry

Electronic Structure and Excited States Dynamics of Quantum Materials

Current PI: Jacek Jakowski, Oak Ridge National Laboratory (ORNL)
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Allocation Hours: 0

Chemistry

Turbulent Scalar-Mixing and Combustion in Supercritical Fluids

Current PI: Joseph Oefelein, Georgia Institute of Technology
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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: 5,000