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 
ExascaleEnabled 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 SelfInteraction 
The FermiLöwdin Orbital SelfInteraction Correction (FLOSIC) Center 
Jackson 
Computational Chemical Science Center: Chemistry in Solution and at Interfaces 
Chemistry in Solution and at Interfaces 
Car 
LightInduced Spin Trapping in Transition Metal Compounds 

Wilson 
Polymers in deepeutectic solvents 

Yethiraj 
A Multireference Approach to Electron and ElectronNuclear Dynamics in Nanomaterials 

Levine 
SPARCX: Quantum simulations at extreme scale  reactive dynamics from first principles 

Suryanarayana 
Machine Learning for ExcitedState Dynamics 

Lewis 
Ab initio Molecular Dynamics Beyond Density Functional Theory 

Miller 
Chemical Reactivity Through Adaptive Quantum Mechanics/ManyBody 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 RenewableEnergy 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 

FernandezSerra 
ExcitedState and Nonadiabatic Molecular Dynamics Methods with Broad Applicability 

Furche 
Electronic and Geometric effects on Photochemistry of Molecules in WellDefined 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 ElectronNuclear Dynamics of Open Quantum Subsystems 

Pavanello 
New Singleand MultiReference CoupledCluster Methods for High Accuracy Calculations of Ground and Excited States 

Piecuch 