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
Accurate Quantum Chemistry Study of Carbon Capture with Solid- Supported Amines
Current PI: Peng Xu, Ames Laboratory
Allocation Source:
Allocation Hours: 0
Chemistry
COMPBIO
Current PI: Peter Coveney, University College London
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
Intermolecular energy and electron transfer by non-orthogonal configuration interaction
Current PI: Coen de Graaf, Catalan Institution for Research and Advanced Studies, Universitat Rovira i Virgili
Allocation Source:
Allocation Hours: 0
Chemistry
Atomistic Bridges to Carbon Defects @ Exascale
Current PI: Sara Isbill, Oak Ridge National Laboratory (ORNL)
Allocation Source:
Allocation Hours: 0
Chemistry
Predictive Electronic Structure Modeling of Heavy Elements
Current PI: Andre Severo Pereira Gomes, CNRS - Laboratoire de Physique des Lasers Atomes et Molécules
Allocation Source:
Allocation Hours: 0
Chemistry
Quantum Simulations of Photosystem II and Cuprate Superconductivity
Current PI: Shiwei Zhang, Flatiron Institute, Simons Foundation, College of William & Mary
Allocation Source: DOE INCITE PROGRAM
Allocation Hours: 680,000
