Project Title Center Name Sort ascending Lead PI
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
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
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


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