| Scalable Predictive Methods for Excitations and Correlated Phenomena |
SPEC |
Xantheas |
| Development of Exascale Software for Heterogeneous and Interfacial Catalysis |
Development of Exascale Software for Heterogeneous and Interfacial Catalysis |
Gordon |
| Exascale-Enabled Computational Tools for Complex Chemical Systems |
Exascale Catalytic Chemistry (ECC) Project |
Zádor |
| Predictive Hierarchical Modeling Of Chemical Separations And Transformations In Functional Nanoporous Materials |
Nanoporous Materials Genome Center (NMGC) |
Siepmann |
| Efficient Density Functional Theory Calculations without Self-Interaction |
The Fermi-Löwdin Orbital Self-Interaction Correction (FLOSIC) Center |
Jackson |
| Computational Chemical Science Center: Chemistry in Solution and at Interfaces |
Chemistry in Solution and at Interfaces |
Car |
| Light-Induced Spin Trapping in Transition Metal Compounds |
|
Wilson |
| Polymers in deep-eutectic solvents |
|
Yethiraj |
| A Multireference Approach to Electron and Electron-Nuclear Dynamics in Nanomaterials |
|
Levine |
| SPARC-X: Quantum simulations at extreme scale - reactive dynamics from first principles |
|
Suryanarayana |
| Machine Learning for Excited-State Dynamics |
|
Lewis |
| Ab initio Molecular Dynamics Beyond Density Functional Theory |
|
Miller |
| Chemical Reactivity Through Adaptive Quantum Mechanics/Many-Body Representations: Theoretical Development, Software Implementation, and Applications |
|
Paesani |
| Bridging the time scale in exascale computing of chemical systems |
|
Peterson |
| Vibrational Signatures of Electronic Properties in Renewable-Energy Catalysis |
|
Steele |
| Controlling Molecular Structure and Spin with Multiconfigurational Quantum Chemistry |
|
Vlaisavljevich |
| Ab Initio Machine Learning Algorithms for Modeling Kinetics on Amorphous Catalysts |
|
Caricato |
| Ab initio design of quantum molecular magnets for information applications |
|
Barnes |
| Development and Application of Methods for understanding Interfacial Charge Transfer in Photocatalytic Water Splitting Materials |
|
Fernandez-Serra |
| Excited-State and Nonadiabatic Molecular Dynamics Methods with Broad Applicability |
|
Furche |
| Electronic and Geometric effects on Photochemistry of Molecules in Well-Defined Environments |
|
Jensen |
| Simultaneous mitigation of density and energy errors in approximate DFT for transition metal chemistry |
|
Kulik |
| Development of efficient solar cells using combination of QSPR and DFT approaches |
|
Leszczynski |
| Excited State Phenomena in Correlated Nanostructures: Transition Metal Oxide Clusters and Nanocrystals |
|
Ogut |
| Electron and Electron-Nuclear Dynamics of Open Quantum Subsystems |
|
Pavanello |
| New Single-and Multi-Reference Coupled-Cluster Methods for High Accuracy Calculations of Ground and Excited States |
|
Piecuch |
