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

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

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

"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.

"On the orbital dependence of compact, weight-selected configuration interaction and coupled-cluster wave functions,'' M. L. Abrams and C. D. Sherrill, Mol. Phys., 2005, 103, 3315-3320.

"Beyond the benzene dimer: An investigation of the additivity of π-π interactions,'' T. P. Tauer and C. D. Sherrill, J. Chem. Phys. A, 2005, 109, 10475-10478.

"Investigations into the stability of tethered Pd^II pincer complexes during Heck catalysis," W. J. Commer, K. Yu, J. S. Sears, Y. Ji, X. Zheng, R. J. Davis, C. D. Sherrill, C. W. Jones, and M. Weck, Organomet., 2005, 24, 4351-4361.

"Important configurations in configuration interaction and coupled-cluster wave functions," M. L. Abrams, C. D. Sherrill, Chem. Phys. Letts., 2005, 412, 121-124.

"Hybrid Correlation Models Based on Active-Space Partitioning: Correcting Second-order Moller-Plesset Perturbation Theory for Bond-Breaking Reactions," A. D. Bochevarov and C. D. Sherrill, J. Chem. Phys., 2005, 122, 234110.

"Bond Breaking in Quantum Chemistry," C. D. Sherrill, in Annual Reports in Computational Chemistry, Vol. 1, D. Spellmeyer, Ed. (Elsevier, Amsterdam, 2005), pages 45-54.

"On the Choice of Reference in Multi-Reference Electronic Structure Theory," J. S. Sears and C. D. Sherrill, N. C. Handy Issue, Mol. Phys. 2005, 103, 803-814.

"The X¹Σ_g⁺, B¹Δ_g, and B'¹Σ_g⁺ States of C₂: A Comparison of Renormalized Coupled-Cluster and Multireference Methods with Full Configuration Interaction Benchmarks," C. D. Sherrill and P. Piecuch, J. Chem. Phys. 2005, 122, 124104.

"General-Order Single- and Multi-Reference Configuration Interaction and Coupled-Cluster Theory: Symmetric Dissociation of Water," M. L. Abrams and C. D. Sherrill, Chem. Phys. Lett. 2005, 404, 284-288.

"High Accuracy Ab Initio Studies of Li₆⁺, Li₆^-, and Three Isomers of Li₆," B. Temelso and C. D. Sherrill, J. Chem. Phys. 2005, 122, 064315.

"Estimates of the Ab Initio Limit for Sulfur-Pi Interactions: The H₂S-Benzene Dimer," T. P. Tauer, M. E. Derrick, and C. D. Sherrill, J. Phys. Chem. A 2005, 109, 191-196.

"Highly Accurate Coupled Cluster Potential Energy Curves for Benzene Dimer: The Sandwich, T-Shaped, and Parallel-Displaced Configurations," M. O. Sinnokrot and C. D. Sherrill, J. Phys. Chem. A. 2004, 108, 10200-10207.

"Full Configuration Interaction Potential Energy Curves for the X¹Σ_g⁺, B¹Δ_g, and B'¹Σ_g⁺ States of C₂: A Challenge for Approximate Methods," M. L. Abrams and C. D. Sherrill, J. Chem. Phys. 2004, 121, 9211-9219.

"Natural Orbitals as Substitutes for Optimized Orbitals in Complete Active Space Wavefunctions," M. L. Abrams and C. D. Sherrill, Chem. Phys. Lett. 2004, 395, 227-232.

"A General Diagrammatic Algorithm for Contraction and Subsequent Simplification of Second-Quantized Expressions," A. D. Bochevarov and C. D. Sherrill, J. Chem. Phys. 2004, 121, 3374-3383.

"Substituent Effects in Pi-Pi Interactions: Sandwich and T-Shaped Configurations," M. O. Sinnokrot and C. D. Sherrill, J. Am. Chem. Soc. 2004, 126, 7690-7697.

"A Comparison of One-Particle Basis Set Completeness, Higher-Order Electron Correlation, Relativistic Effects, and Adiabatic Corrections for Spectroscopic Constants of BH, CH⁺, and NH," B. Temelso, E. F. Valeev, and C. D. Sherrill, J. Phys. Chem. A 2004, 108, 3068-3075.

"The Electron and Nuclear Orbitals Model: Current Challenges and Future Prospects," A. D. Bochevarov, E. F. Valeev, and C. D. Sherrill, Mol. Phys. 2004, 102, 111-123.