Projects: Chemistry

ALCF projects cover many scientific disciplines, ranging from biology and physics to materials science and energy technologies. Filter ongoing and past projects by allocation program, scientific domain, and year.

Award ALCC
Domain Chemistry
Hours 30 Million Core-Hours

High-fidelity Simulations of Flow and Heat Transfer during Motored Operation of an Internal Combustion Engine

PI Paul Fischer, Argonne National Laboratory

Award INCITE
Domain Chemistry
Hours 46 Million Core-Hours

High-Accuracy Quantum Approaches for Predictions of Catalysis on Solids

PI Maria Chan, Argonne National Laboratory
Charge density isosurface of CO adsorbed on a Cu2O surface.

Award INCITE
Domain Chemistry
Hours 120 Million Core-Hours

Advancing Design & Structure Prediction of Proteins & Peptides

PI David Baker, University of Washington
Prediction of three-dimensional structure from the amino acid

Award ALCC
Domain Chemistry
Hours 5 Million Core-Hours

Quantum Monte Carlo Computations of Chemical Systems

PI Olle Heinonen, Argonne National Laboratory

Award ALCC
Domain Chemistry
Hours 42 Million Core-Hours

Spin-Forbidden Catalysis on Metal-Sulfur Proteins

PI Sergey Varganov, University of Nevada, Reno

Award Aurora ESP
Domain Chemistry

Design and Evaluation of High-Efficiency Boilers for Energy Production Using a Hierarchical V/UQ Approach

PI Martin Berzins, The University of Utah
Uintah

Award Aurora ESP
Domain Chemistry

NWChemEx: Tackling Chemical, Materials & Biochemical Challenges in the Exascale Era

PI Theresa Windus, Iowa State University and Ames Laboratory
Hybrid DFT calculations

Award INCITE
Domain Chemistry
Hours 100 million Core-Hours

Understanding the Molecular Origin of Climate Change

PI Subramanian Sankaranarayanan, Argonne National Laboratory

Award INCITE
Domain Chemistry
Hours 150 million Core-Hours

Towards Breakthroughs in Protein Structure Calculation and Design

PI David Baker, University of Washington
An artificial peptide made from a mixture of natural L-amino acids and non-natural, mirror-image D-amino acids

Award ALCC
Domain Chemistry
Hours 16 Million Core-Hours

Molecular Modeling of Hot Electron Transfer for Solar Energy Conversion

PI Hanning Chen, George Washington University

Award INCITE
Domain Chemistry
Hours 140 Million Core-Hours

First-Principles Simulations of High-Speed Combustion and Detonation

PI Alexei Khokhlov, The University of Chicago
Three-dimensional view of shock reflection in a square tube

Award INCITE
Domain Chemistry
Hours 280 Million Core-Hours

Evaluation of a 1000 MW Commercial Ultra Super-Critical Coal Boiler

PI Martin Berzins, University of Utah
Large eddy simulation prediction of instantaneous O2 mass fraction in a hypothetical commercial scale 1000 MW, Ultra Super-Critical (USC) coal boiler

Award INCITE
Domain Chemistry
Hours 120 Million Core-Hours

Towards Breakthroughs in Protein Structure Calculation and Design

PI David Baker, University of Washington
A metal-binding protein designed by the Baker laboratory.

Award Theta ESP
Domain Chemistry

Advanced Electronic Structure Methods for Heterogeneous Catalysis and Separation of Heavy Metals

PI Mark Gordon, Iowa State University

Award Theta ESP
Domain Chemistry

Direct Numerical Simulations of Flame Propagation in Hydrogen-Oxygen Mixtures in Closed Vessels

PI Alexei Khokhlov, University of Chicago
Weak ignition behind a reflected shock in 2H2+O2 mixture

Award ALCC
Domain Chemistry
Hours 16 Million Core-Hours

PT -symmetric Quantum Mechanics for Real-time Electron Transport Simulations

PI Hanning Chen, George Washington University

Award ALCC
Domain Chemistry
Hours 100 Million Core-Hours

Computational Design of Interfaces for Photovoltaics

PI Noa Marom, Tulane University

Award ALCC
Domain Chemistry
Hours 175 Million Core-Hours

Anomalous Density Properties and Ion Solvation in Liquid Water: A Path-Integral Ab Initio Study

PI Robert A. DiStasio, Princeton University

Award INCITE
Domain Chemistry
Hours 80 Million Core-Hours

Towards Breakthroughs in Protein Structure Calculation and Design

PI David Baker, University of Washington
Hemagglutinin (orange) is an influenza surface protein responsible for viral invasion and infection of cells

Award INCITE
Domain Chemistry
Hours 50 Million Core-Hours

Catalyst Support Interactions

PI Frank Abild-Pedersen, Stanford University
Metal nanoparticles supported on the surface of metal-oxides