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


Quantum Simulations of Photosystem II and Cuprate Superconductivity

Current PI: Shiwei Zhang, College of William & Mary
Allocation Source:
Allocation Hours: 0


INtegrated and Scalable Prediction of REsistanace (INSPIRE)

Current PI: Peter Coveney,
Allocation Source: INCITE
Allocation Hours: 93,000,000


Reliable Predictions of Actinide Chemistry at Different Scales

Current PI: David Dixon, University of Alabama Tuscaloosa
Allocation Source: INCITE
Allocation Hours: 75,000,000