C. David Sherrill Professor Office: MS&E 2100N Phone: 404-894-4037 Fax: 404-894-7452 E-mail C. David Sherrill Research Group Web site

B.S., Massachusetts Institute of Technology (MIT), 1992;Ph.D., University of Georgia, 1996; NSF Postdoctoral Fellow, University of California, Berkeley, 1996-1999

Elected Fellow of the American Chemical Society, 2011; Elected Fellow of the American Physical Society, 2010; Vasser Woolley Faculty Fellow, 2008-2010; Class of 1940 W. Howard Ector Outstanding Teacher, 2006; Blanchard Assistant Professor of Chemistry - 2002-2004; NSF CAREER Award - 2001; Camille & Henry Dreyfus New Faculty Award - 1999; IBM/ACS Graduate Award in Computational Chemistry, 1995; NSF Graduate Fellow, 1992-1995.

Dr. Sherrill serves as Associate Editor of the Journal of Chemical Physics.

Research Interests

Research in the Sherrill group focuses on the development of ab initio electronic structure theory and its application to problems of broad chemical interest, particularly in noncovalent interactions, highly reactive systems, photochemistry, and systems with unusual bonding. High-quality descriptions of energy landscapes for both strongly and weakly interacting systems is a focus of our research.

Fundamental Forces of Molecular Recognition. Noncovalent interactions govern molecular recognition and the structure of many biomolecules. We are learning about the fundamentals of these interactions through the use of very high-level quantum mechanical theories. Using MP2-R12 and coupled-cluster methods, we presented the first definitive work on the simplest prototype of aromatic pi-pi interactions, the benzene dimer. We are investigating how substituents tune pi-pi interactions and are obtaining benchmark-quality results for other types of noncovalent interactions. Our work is leading to a better understanding of supramolecular chemistry and improved models for biomolecules.

Bond-breaking Reactions, Diradicals, and Other Nondynamical Correlation Problems. How can one reliably model that critical chemical process, the breaking of a chemical bond? We are developing new theoretical methods to treat systems featuring more than one important electron configuration, e.g., diradicals, transition metals, and bond-breaking reactions. In these cases, commonly used electronic structure techniques (such as Hartree-Fock molecular orbital theory, perturbation theory, density functional theory) can sometimes fail dramatically. Applications of the new theoretical methods include the potential role of diradical intermediates in pericyclic reactions, organometallic catalysts containing first-row transition metals, and the general description of potential energy surfaces.

Representative Publications

"Challenges of Laser-cooling Molecular Ions,'' J. H. V. Nguyen, C. R. Viteri, E. G. Hohenstein, C. D. Sherrill, K. R. Brown, and B. Odom, New J. Phys., 2011, 13, 063023. (doi:10.1088/1367-2630/13/6/063023).

"The Energy Computation Paradox and Ab Initio Protein Folding,'' J. C. Faver, M. L. Benson, X. He, B. P. Roberts, B. Wang, M. S. Marshall, C. D. Sherrill, and K. M. Merz, PLoS ONE, 2011, 6, e18868. (doi: 10.1371/journal.pone.0018868).

"Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein-Ligand Complexes,'' J. C. Faver, M. L. Benson, X. He, B. P. Roberts, B. Wang, M. S. Marshall, M. R. Kennedy, C. D. Sherrill, and K. M. Merz, J. Chem. Theory Comput., 2011, 7, 790-797. (doi: 10.1021/ct100563b).      

"The Bigger, the Better: Ring-size Effects of Macrocyclic Oligomeric Co(III)-salen Catalysts,'' Y. Liu, J. Rawlston, A. T. Swann, T. Takatani, C. D. Sherrill, P. J. Ludovice, and M. Weck, Chem. Sci., 2011, 2, 429-438. (doi: 10.1039/c0sc00517g).

"Density-Functional Approaches to Noncovalent Interactions: A Comparison of Dispersion Corrections (DFT-D), Exchange-Hole Dipole Moment (XDM) Theory, and Specialized Functionals,'' L. A. Burns, Á. Vázquez-Mayagoitia, B. G. Sumpter, and C. D. Sherrill, J. Chem. Phys., 2011, 134, 084107. (doi: 10.1063/1.3545971).

"Assessment of the Performance of DFT and DFT-D Methods for Describing Distance Dependence of Hydrogen-Bonded Interactions,'' K. S. Thanthiriwatte, E. G. Hohenstein, L. A. Burns, and C. D. Sherrill, J. Chem. Theory Comput., 2011, 7, 88-96. (doi: 10.1021/ct100469b).

"An Error and Efficiency Analysis of Approximations to Møller-Plesset Perturbation Theory,'' M. S. Marshall, J. S. Sears, L. A. Burns, J. L. Brédas, and C. D. Sherrill, J. Chem. Theory Comput., 2010, 6, 3681-3687. (doi: 10.1021/ct100468f).

"Assessing the Performance of Density Functional Theory For the Electronic Structure of Metal-Salens: The M06 Suite of Functionals And the D4-Metals,'' T. Takatani, J. S. Sears, and C. D. Sherrill, J. Phys. Chem. A, 2010, 114, 11714-11718. (doi: 10.1021/jp1046084).

"Efficient Evaluation of Triple Excitations in Symmetry-Adapted Perturbation Theory Via Second-Order Møller-Plesset Perturbation Theory Natural Orbitals,'' E. G. Hohenstein and C. D. Sherrill, J. Chem. Phys., 2010, 133, 104107. (doi: 10.1063/1.3479400).

"Density Fitting of Intramonomer Correlation Effects in Symmetry-Adapted Perturbation Theory,'' E. G. Hohenstein and C. D. Sherrill, J. Chem. Phys., 2010, 133, 014101.

"Density Fitting and Cholesky Decomposition Approximations in Symmetry-adapted Perturbation Theory: Implementation and Application to Probe the Nature of π-π Interactions in Linear Acenes,'' E. G. Hohenstein and C. D. Sherrill, J. Chem. Phys., 2010, 132, 184111.

"Basis Set Consistent Revision of the S22 Test Set of Noncovalent Interaction Energies,'' T. Takatani, E. G. Hohenstein, M. Malagoli, M. S. Marshall, and C. D. Sherrill, J. Chem. Phys.,2010, 132, 144104.

"Redox-Active Ligands Facilitate Bimetallic O2 Homolysis at Five-Coordinate Oxorhenium(V) Centers,'' C. A. Lippert, S. A. Arnstein, C. D. Sherrill, and J. D. Soper, J. Am. Chem. Soc., 2010, 132, 3879-3892.

"Frontiers in Electronic Structure Theory,'' C. D. Sherrill, J. Chem. Phys., 2010, 132, 110902.

"Accurately Characterizing the π-π Interaction Energies of Indole-Benzene Complexes,'' Y. Geng, T. Takatani, E. G. Hohenstein, and C. D. Sherrill, J. Phys. Chem. A, 2010, 114, 3576-3582.

"An Assessment of Density Functional Methods for Potential Energy Curves of Nonbonded Interactions: The XYG3 and B97-D Approximations,'' A. Vazquez-Mayagoitia, C. D. Sherrill, E. Apra, and B. G. Sumpter, J. Chem. Theory Comput. 2010, 6, 727-734.

"Potential Energy Curves for Cation--π Interactions: Off-Axis Configurations Are Also Attractive,'' M. S. Marshall, R. P. Steele, K. S. Thanthiriwatte, and C. D. Sherrill, J. Phys. Chem. A, 2009, 113, 13628-13632.

"An Assessment of Theoretical Methods for Nonbonded Interactions: Comparison to Complete Basis Set Limit Coupled-Cluster Potential Energy Curves for the Benzene Dimer, the Methane Dimer, Benzene-Methane, and Benzene-H2S CH/π, and SH/π Interactions,'' C. D. Sherrill, T. Takatani, and E. G. Hohenstein, J. Phys. Chem. A, 2009, 113, 10146-10159.

"Assessment of Standard Force Field Models Against High-Quality Ab Initio Potential Curves for Prototypes of π-π, CH/π, and SH/π Interactions,'' C. D. Sherrill, B. G. Sumpter, M. O. Sinnokrot, M. S. Marshall, E. G. Hohenstein, R. C. Walker, and I. R. Gould, J. Comput. Chem., 2009, 30, 2187–2193.

"Assessing the Performance of Density Functional Theory for the Electronic Structure of Metal-Salens: The D6-Metals,'' T. Takatani, J. S. Sears, and C. D. Sherrill, J. Phys. Chem. A, 2009, 113, 9231-9236.

"Oscillations in Meta-generalized-gradient Aproximation Potential Energy Surfaces for Dispersion-bound Complexes,'' E. R. Johnson, A. D. Becke, C. D. Sherrill, and G. A. DiLabio, J. Chem. Phys., 2009, 131, 034111.

"A Versatile Co(bisalen) Unit for Homogeneous and Heterogeneous Cooperative Catalysis in the Hydrolytic Kinetic Resolution of Epoxides," K. Venkatasubbaiah, C. S. Gill, T. Takatani, C. D. Sherrill, C. W. Jones, Chem. Eur. J., 2009, 15, 3951-3955.

"Substituent Effects in Sandwich Configurations of Multiply Substituted Benzene Dimers Are Not Solely Governed by Electrostatic Control," A. L. Ringer, C. D. Sherrill, J. Am. Chem. Soc., 2009, 131, 4574-4575.

"Reactive Desorption Electrospray Ionization Mass Spectrometry (DESI-MS) of Natural Products of Marine Alga,'' L. Nyadong, E. G. Hohenstein, A. Galhena, A. L. Lane, J. Kubanek, C. D. Sherrill, and F. M. Fernández, Anal. Bioanal. Chem., 2009, 394, 245-254. "Macrocyclic Cyclooctene-supported Salen(AlCl) Catalysts for Conjugated Addition Reactions: Effect of Linker and Support-structure On Catalysis,'' N. Madhavan, T. Takatani, C. D. Sherrill, and M. Weck, Chem. Eur. J., 2009, 15, 1186-1194. "Effects of Heteroatoms On Aromatic π-π Interactions: Benzene-Pyridine and Pyridine Dimer,'' E. G. Hohenstein and C. D. Sherrill, J. Phys. Chem. A, 2009, 113, 878-886.

"Assessment of the Performance of the M05-2X and M06-2X Exchange-Correlation Functionals for Noncovalent Interactions in Biomolecules,'' E. G. Hohensten, S. T. Chill, and C. D. Sherrill, J. Chem. Theory Comput., 2008, 4, 1996-2000. "Assessing the Performance of Density Functional Theory for the Electronic Structure of Metal-Salens: The d2-Metals,'' J. S. Sears and C. D. Sherrill, J. Phys. Chem., 2008, A 112, 6741-6752. "Desorption Electrospray Ionization Reactions Between Host Crown Ethers and the Influenza Neuraminidase Inhibitor Oseltamivir for the Rapid Screening of Tamiflu,'' L. Nyadong, E. G. Hohenstein, K. Johnson, C. D. Sherrill, M. D. Green, and F. M. Fernandez, Analyst, 2008, 133, 1513-1522.

"Substituent Effects in Parallel-displaced π-π interactions," Stephen A. Arnstein, C. David Sherrill, Phys. Chem. Chem. Phys., 2008, 10, 2646-2655.

"Assessing the Performance of Density Functional Theory for the Electronic Structure of Metal-Salens: The 3d⁰-Metals,'' J. S. Sears and C. D. Sherrill, J. Chem. Phys., 2008, 112, 3466-3477.

"Improvement of the Coupled-Cluster Singles and Doubles Method Via Scaling Same- and Opposite-Spin Components of the Double Excitation Correlation Energy,'' T. Takatani, E. G. Hohenstein, and C. D. Sherrill, J. Chem. Phys., 2008, 128, 124111.

"First Principles Computation of Lattice Energies of Organic Solids: The Benzene Crystal,'' A. L. Ringer and C. D. Sherrill, Chem. Eur. J., 2008, 14, 2542-2547 (2008)

"Low-Lying Singlet Excited States of Isocyanogen,'' A. L. Ringer, C. D. Sherrill, R. A. King, and T. D. Crawford, Int. J. Quantum Chem., 2008, 108, 1137-1140.

"Performance of Spin-component-scaled Møller-Plesset Theory (SCS-MP2) for Potential Energy Curves of Noncovalent Interactions,'' T. Takatani and C. D. Sherrill, Phys. Chem. Chem. Phys., 2007, 9, 6106-6114.

"Benchmark Full Configuration Interaction and Equation-of-Motion Coupled-Cluster Model with Single and Double Substitutions for Ionized Systems Results for Prototypical Charge,'' P. A. Pieniazek, S. A. Arnstein, S. E. Bradforth, A. I. Krylov, and C. D. Sherrill, J. Chem. Phys., 2007, 127, 164110.

"Models of S/π interactions in protein structures: Comparison of the H₂S-benzene complex with PDB data," Ashley L. Ringer, Anastasia Senenko, C. David Sherrill, Protein Science, 2007, 16, 2216-2223.

"Ab initio thermochemistry of the hydrogenation of hydrocarbon radicals using silicon-germanium-, tin-, and lead-substituted methane and isobutane," Berhane Temelso, C. David Sherrill, Ralph C. Merkle, Robert A. Freitas, Jr., J. Phys. Chem. A, 2007, 111, 8677-8688.

"PSI3: An Open-Source Ab Initio Electronic Structure Package,'' T. D. Crawford, C. D. Sherrill, E. F. Valeev, J. T. Fermann, R. A. King, M. L. Leininger, S. T. Brown, C. L. Janssen, E. T. Seidl, J. P. Kenny, and W. D. Allen, J. Comput. Chem., 2007, 28, 1610-1616.

"Some Simple Results Following From Löwdin's Partitioning Techique,'' A. D. Bochevarov and C. D. Sherrill, J. Math. Chem., 2007, 42, 59-64.

"Aliphatic C-H/π interactions: Methane-benzene, methane-phenol, and methane-indole complexes," Ashley L. Ringer, Michelle S. Figgs, Mutasem O. Sinnokort, C. David Sherrill, J. Phys. Chem. A, 2006, 110, 10822-10828.

"High-accuracy quantum mechanical studies of π-π interactions in benzene dimers," Mutasem Omar Sinnokrot, C. David Sherrill, J. Phys. Chem. A, 2006, 110, 10656-10668.

"High-level ab initio studies of hydrogen abstraction from prototype hydrocarbon systems," Berhane Temelso, C. David Sherrill, Ralph C. Merkle, Robert A. Freitas Jr., J. Phys. Chem. A, 2006, 110, 11160-11173.

"Hybrid correlation models based on active-space partitioning: Seeking accurate O(N⁵) ab initio methods for bond breaking,'' A. D. Bochevarov, B. Temelso, and C. D. Sherrill, J. Chem. Phys., 2006, 125, 054109.

"The electronic structure of oxo-Mn(salen): Single-reference and multireference approaches," J. S. Sears, C. D. Sherrill, J. Chem. Phys., 2006, 124, 144314.

"The effect of multiple substituents on sandwich and T-shaped π-π interactions," A. L. Ringer, M. O. Sinnokrot, R. P. Lively, C. D. Sherrill, Chem. Eur. J., 2006, 12, 3821-3828.