Air Force Office of Scientific Research, Multiconfiguration Pair-Density Functional Theory for Magnetic Systems
September 15, 2020 – September 14, 2024
Gagliardi (PI); Truhlar (co-PI)

Department of Energy, Office of Science, Energy Frontier Research Center (EFRC)
Inorganometallic Catalyst Design Center (ICDC)
August 1, 2014 – July 31, 2022
Gagliardi (PI); Truhlar, Cramer (co-PIs)

Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences
Nanoporous Materials Genome Center (NMGC)
Predictive Hierarchical Modeling of Chemical Separations and Transformations in Functional Nanoporous Materials: Synergy of Electronic Structure Theory, Molecular Simulations, Machine Learning, and Experiment
September 1, 2012 – August 31, 2017 and renewed September 1, 2017 - August 31, 2021
Siepmann (PI); Truhlar, Cramer, Gagliardi (co-PIs)

National Science Foundation, Multiconfiguration Pair-Density Functional Theory for Complex Chemical Systems 
August 1, 2018 – July 31, 2021 
Gagliardi (PI); Truhlar (co-PI)

Air Force Office of Scientific Research, Multiconfigurational Pair-Density Functional Theory for Charge Transfer Processes
July 15, 2016 – July 14, 2019
Gagliardi (PI); Truhlar (co-PI)

National Science Foundation, Multi-Configuration Pair-Density Functional Theory 
July 1, 2015 – June 30, 2018 
Gagliardi (PI); Truhlar (co-PI)

Department of Energy, Scientific Discovery through Advanced Computing: Charge Transfer and Charge Transport in Photoactivated Systems (SciDAC)
September 1, 2012 – August 31, 2017 
Cramer (PI); Truhlar, Gagliardi, Siepmann (co-PIs)

National Science Foundation, International Collaboration in Chemistry: Aqueous Host-Guest Chemistry with Self-Assembling Metal-templated Cages
October 1, 2011 – September 30, 2014 
Gagliardi (PI); Cramer (co-PI)

National Science Foundation, CDI grant: Development of Computational Algorithms and Analysis Tools for Molecular-Level Understanding of Complex Atmospheric Nucleation Processes
September 15, 2010 – August 31, 2014
Siepmann (PI); Truhlar (co-PI)

Army Research Office, Enabling Computational Technologies for the Accurate Prediction of Molecular Interactions in Condensed Phases
July 1, 2009 – June 30, 2013
Cramer (PI); Truhlar (co-PI)

National Institute of Health (Trans-NIH Recovery Act Research Support), A New Paradigm for Biomolecular Simulations
September 30, 2009 – September 29, 2011
Gao (PI); Truhlar (co-PI)

NIH High End Instrumentation grant, High End Computing Resource for Large Memory Data-intensive Biomedical Applications
June 10, 2010 – June 9, 2011
Gao, Truhlar

Office of Naval Research, Integrated Tools for Computational Chemical Dynamics
March 1, 2005 – February 28, 2010
Truhlar (PI); Cramer, Gao, Siepmann (co-PI)

Computational Grand Challenge grants from The William R. Wiley Environmental Molecular Sciences Laboratory (EMSL) located at Pacific Northwest National Laboratory in Richland, WA, “Computational Chemical Dynamics of Complex Systems"
1998 – present
Truhlar (PI); Cramer, Gagliardi, Gao, Siepmann (co-PIs)