CCS Awards

Project Title Center Name Sort ascending Lead PI Lead Institution FY Start FY End
Scalable Predictive Methods for Excitations and Correlated Phenomena SPEC Xantheas Pacific Northwest National Laboratory (PNNL) 2017 2021
Development of Exascale Software for Heterogeneous and Interfacial Catalysis Development of Exascale Software for Heterogeneous and Interfacial Catalysis Gordon Ames Laboratory 2018 2021
Exascale-Enabled Computational Tools for Complex Chemical Systems Exascale Catalytic Chemistry (ECC) Project Zádor Sandia National Laboratories (SNL) 2017 2021
Predictive Hierarchical Modeling Of Chemical Separations And Transformations In Functional Nanoporous Materials Nanoporous Materials Genome Center (NMGC) Siepmann University of Minnesota 2017 2021
Efficient Density Functional Theory Calculations without Self-Interaction The Fermi-Löwdin Orbital Self-Interaction Correction (FLOSIC) Center Jackson Central Michigan University 2017 2021
Computational Chemical Science Center: Chemistry in Solution and at Interfaces Chemistry in Solution and at Interfaces Car Princeton University 2018 2022
Electron and Electron-Nuclear Dynamics of Open Quantum Subsystems Pavanello Rutgers - State University of New Jersey 2017 2020
New Single-and Multi-Reference Coupled-Cluster Methods for High Accuracy Calculations of Ground and Excited States Piecuch Michigan State University 2017 2021
Light-Induced Spin Trapping in Transition Metal Compounds Wilson Michigan State University 2017 2020
Polymers in deep-eutectic solvents Yethiraj University of Wisconsin 2017 2020
A Multireference Approach to Electron and Electron-Nuclear Dynamics in Nanomaterials Levine Michigan State University 2018 2021
SPARC-X: Quantum simulations at extreme scale - reactive dynamics from first principles Suryanarayana Georgia Institute of Technology 2018 2022
Machine Learning for Excited-State Dynamics Lewis West Virginia University 2018 2022
Ab initio Molecular Dynamics Beyond Density Functional Theory Miller California Institute of Technology 2018 2022
Chemical Reactivity Through Adaptive Quantum Mechanics/Many-Body Representations: Theoretical Development, Software Implementation, and Applications Paesani University of California - UCSD 2018 2022
Bridging the time scale in exascale computing of chemical systems Peterson Brown University 2018 2022
Vibrational Signatures of Electronic Properties in Renewable-Energy Catalysis Steele University of Utah 2018 2022
Controlling Molecular Structure and Spin with Multiconfigurational Quantum Chemistry Vlaisavljevich University of South Dakota 2018 2022
Ab Initio Machine Learning Algorithms for Modeling Kinetics on Amorphous Catalysts Caricato University of Kansas Center for Research 2018 2022
Ab initio design of quantum molecular magnets for information applications Barnes Virginia Polytechnic Institute and State University 2017 2021
Development and Application of Methods for understanding Interfacial Charge Transfer in Photocatalytic Water Splitting Materials Fernandez-Serra SUNY Stony Brook University 2017 2020
Excited-State and Nonadiabatic Molecular Dynamics Methods with Broad Applicability Furche University of California, Irvine 2017 2020
Electronic and Geometric effects on Photochemistry of Molecules in Well-Defined Environments Jensen Pennsylvania State University 2017 2020
Simultaneous mitigation of density and energy errors in approximate DFT for transition metal chemistry Kulik Massachusetts Institute of Technology (MIT) 2017 2020
Development of efficient solar cells using combination of QSPR and DFT approaches Leszczynski Jackson State University 2017 2020
Excited State Phenomena in Correlated Nanostructures: Transition Metal Oxide Clusters and Nanocrystals Ogut University of Illinois 2017 2020


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