BS Duke University, 1992
PhD University of Georgia, 1996
Postdoctoral Associate University of Texas, 1996-2000
Ethyl Corporation Professor of Chemistry, 2016 to present
Director, The Molecular Sciences Software Institute (MolSSI) at Virginia Tech, 2016 to present
Professor of Chemistry, Virginia Tech, 2009-2016
Associate Professor of Chemistry, Virginia Tech, 2005-2009
Assistant Professor of Chemistry, Virginia Tech, 2000-2005
Honors and Awards:
Camille and Henry Dreyfus New Faculty Award, 2000
Research Corporation Research Innovation Award, 2001
National Science Foundation CAREER Award, 2002
Research Corporation Cottrell Scholar Award, 2003
Wiley-International Journal of Quantum Chemistry Young Investigator Award, 2004
Nominee, SCHEV Rising Star Outstanding Faculty Award, 2005
E. Gary Cook Faculty Teaching Award, 2005
Virginia Tech Certificate of Teaching Excellence, 2007
John C. Schug Faculty Research Award, 2008
Dirac Medal of the World Association of Theoretical and Computational Chemists, 2010
Virginia Tech Alumni Award for Research Excellence, 2012
Jimmy Viers Teaching Award, 2012
Fellow of the American Chemical Society, 2015
Our research group focuses on the development of state-of-the-art quantum chemical models, particularly many-body methods such as perturbation theory and coupled cluster theory. We are among the principal developers of the PSI3 suite of quantum chemical programs. Some of our current projects include:
- Methods for computing chiroptical properties, such as optical rotation angles and circular dichroism spectra.
- Reduced-scaling approaches for excited states and response properties of large molecules.
- Photochemical reactions of radical species.
- Efficient implementations of quantum chemical models on modern high-performance computing hardware.
- "PCMSolver: An Application Programming Interface for the Polarizable Continuum Model," R. Di Remigio, T. D. Crawford, and L. Frediani, in Producing High Performance and Sustainable Software for Molecular Simulation, E. Lindahl, J. Phillips, and R. Walker, Eds., University of Edinburgh, Edinburgh (2016).
- "A Comparison of Three Approaches to the Reduced-Scaling Coupled Cluster Treatment of Non-Resonant Molecular Response Properties," H.R. McAlexander and T.D. Crawford, J. Chem. Theory Comp. 12 209-222 (2016). (doi:10.1021/acs.jctc.5b00898)
- "Frozen-Density Embedding Potentials and Chiroptical Properties," T.D. Crawford, A. Kumar, K.P. Hannon, S. Hoefener, and L. Visscher, J. Chem. Theory Comp. 11, 5305-5315 (2015). (doi: 10.1021/acs.jctc.5b00845)
- "The Structure, Anharmonic Vibrational Frequencies, and Intensities of NNHNN+," Q. Yu, J.M. Bowman, R.C. Fortenberry, J.S. Mancini, T.J. Lee, T.D. Crawford, W.F. Klemperer, and J.S. Francisco, J. Phys. Chem. A 119, 11623-11631 (2015). (doi:10.1021/acs.jpca.5b09682)
- "Large Solvation Effect in the Optical Rotatory Dispersion of Norbornenone," P. Lahiri, K.B. Wiberg, P.H. Vaccaro, M. Caricato, and T.D. Crawford, Angew. Chem. Int. Ed. 53, 1386-1389 (2014). (doi: 10.1002/anie.201306339)
- "Optical Spectra of the Silicon-Terminated Carbon Chain Radicals SiCnH (n=3,4,5)," D.L. Kokkin, N.J. Reilly, R.C. Fortenberry, T.D. Crawford, and M.C. McCarthy, J. Chem. Phys. 141, 044310 (2014). (doi:10.1063/1.4883521)
- "Localized Optimized Orbitals, Coupled Cluster Theory, and Chiroptical Response Properties," H.R. McAlexander, T.J. Mach, and T.D. Crawford, Phys. Chem. Chem. Phys. 14, 7830-7836 (2012). (doi:10.1039/C2CP23797K)
- "Coupled Cluster Calculations of Vibrational Raman Optical Activity Spectra," T.D. Crawford and K. Ruud, ChemPhysChem 12, 3442-3448 (2011). (Named a "Very Important Paper" by the ChemPhysChem reviewers and editors). (doi:10.1002/cphc.201100547)
- "PSI4: An Open-Source Ab Initio Electronic Structure Program,'' J.M. Turney, A.C. Simmonett, R.M. Parrish, E.G. Hohenstein, F. Evangelista, J.T. Fermann, B.J. Mintz, L.A. Burns, J.J. Wilke, M.L. Abrams, N.J. Russ, M.L. Leininger, C.L. Janssen, E.T. Seidl, W.D. Allen, H.F. Schaefer, R.A. King, E.F. Valeev, C.D. Sherrill, and T.D. Crawford, Wiley Interdisciplinary Reviews: Computational Molecular Science 2, 556-565 (2012). (doi:10.1002/wcms.93)