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 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.

Chen

DNS of Turbulent Combustion Towards Fuel-Flexible Gas Turbines and IC Engines

Principal Investigator: Jacqueline Chen, Sandia National Laboratories

106,000,000 hours

Dixon

Computational Actinide Chemistry: Reliable Predictions and New Concepts

Principal Investigator: David Dixon, The University of Alabama
150,000,000 hours

Jorgensen

Large-Scale Coupled-Cluster Calculations of Supramolecular Wires

Principal Investigator: Poul Jorgensen, Aarhus University

24,000,000 hours

Zhang

Precision Many-Body Quantum Simulations of Functionalized Structures

Principal Investigator: Shiwei Zhang, The College of William and Mary

30,000,000 hours

Chemistry Projects