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 |