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

LSDalton Discovers New Organic Photovoltaic Devices

Current PI: Kurt Mikkelsen, University of Copenhagen
Allocation Source:
Allocation Hours: 0

Chemistry

AFQMC beyond main group chemistry: Toward simulations of PSII and Nitrogenase

Current PI: Richard Friesner, Columbia University in the City of New York
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Allocation Hours: 0

Chemistry

DNS and surrogate DNS for NOx and Flame Stabilization in NH3/H2 Gas Turbines

Current PI: Martin Rieth, Sandia National Laboratories
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Allocation Hours: 0

Chemistry

Atomistic Bridges to Carbon Defects @ Exascale

Current PI: Sara Isbill, Oak Ridge National Laboratory (ORNL)
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Allocation Hours: 0

Chemistry

Accurate Quantum Chemistry Study of Carbon Capture with Solid- Supported Amines

Current PI: Peng Xu, Ames Laboratory
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Allocation Hours: 0

Chemistry

COMPBIO

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

Chemistry

Hole, electron and exciton transport in organic conductors by non-orthogonal configuration interaction

Current PI: Coen de Graaf, Catalan Institution for Research and Advanced Studies, Universitat Rovira i Virgili
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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
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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