Dr. Sherrill

David Sherrill

Associate Professor

Office: 3-75 Boggs Building
Mailing Address:
School of Chemistry and Biochemistry
Georgia Institute of Technology
Atlanta, GA 30332-0400

Phone: 404-894-4037
Fax: 404-894-7452
E-mail: sherrill
@chemistry.gatech.edu

B. S., Massachusetts Institute of Technology (MIT), 1992; NSF Graduate Fellow, 1992-1995; IBM/ACS Graduate Award in Computational Chemistry, 1995; Ph.D., University of Georgia, 1996; NSF Postdoctoral Fellow, University of California, Berkeley, 1996-1999.

Chair-elect, Georgia Section of the American Chemical Society - 2005; Blanchard Assistant Professor of Chemistry - 2002-2004; NSF CAREER Award - 2001; Camille & Henry Dreyfus New Faculty Award - 1999

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

``Investigations into the Stability of Tethered Pd^II Pincer Complexes During Heck Catalysis,'' W. J. Sommer, K. Yu, J. S. Sears, Y. Ji, X. Zheng, R. J. Davis, C. D. Sherrill, C. W. Jones, and M. Weck, Organomet., accepted.

``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 X ¹Sigma_g⁺, B ¹Delta_g, and B' ¹Sigma_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 X ¹Sigma_g⁺, B ¹Delta_g, and B' ¹Sigma_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.

``Unexpected Substituent Effects in Face-to-Face Pi-Stacking Interactions,'' M. O. Sinnokrot and C. D. Sherrill, J. Phys. Chem. A 2003, 107, 8377-8379.

``An Assessment of the Accuracy of Multi-reference Configuration Interaction (MRCI) and Complete-Active-Space Second-Order Perturbation Theory (CASPT2) for Breaking Bonds to Hydrogen,'' M. L. Abrams and C. D. Sherrill, J. Phys. Chem. A 2003, 107, 5611-5616.

``X-ray Structures, Photophysical Characterization, and Computational Analysis of Geometrically Constrained Copper(I)-phenanthroline Complexes,'' J. Cody, J. Dennisson, J. Gilmore, D. G. VanDerveer, M. M. Henary, C. J. Fahrni, A. Gabrielli, C. D. Sherrill, Y. Zhang, J.-P. Pan, and C. Burda, Inorg. Chem. 2003, 42, 4918-4929.

"A Spin-Complete Version of the Spin-Flip Approach to Bond Breaking: What is the Impact of Obtaining Spin Eigenfunctions?" J. S. Sears, C. D. Sherrill, and A. I. Krylov, J. Chem. Phys. 2003, 118, 9084-9094.

"The Diagonal Born-Oppenheimer Correction Beyond the Hartree-Fock Approximation," E. F. Valeev and C. D. Sherrill, J. Chem. Phys. 2003, 118, 3921-3927.

"Full Configuration Interaction Potential Energy Curves for Breaking Bonds to Hydrogen: An Assessment of Single-Reference Correlation Methods," A. Dutta and C. D. Sherrill, J. Chem. Phys. 2003, 118, 1610-1619.

"A Comparison of Polarized Double-Zeta Basis Sets and Natural Orbitals for Full Configuration Interaction Benchmarks," M. L. Abrams and C. D. Sherrill, J. Chem. Phys. 2003, 118, 1604-1609.

"Estimates of the Ab Initio Limit for Pi-Pi Interactions: The Benzene Dimer," M. O. Sinnokrot, E. F. Valeev, and C. D. Sherrill, J. Am. Chem. Soc. 2002, 124, 10887-10893.

"The Equilibrium Geometry, Harmonic Vibrational Frequencies, and Estimated Ab Initio Limit for the Barrier to Planarity of the Ethylene Radical Cation," M. L. Abrams, E. F. Valeev, C. D. Sherrill, and T. D. Crawford, J. Phys. Chem. A 2002, 106, 2671-2675.

"Perturbative Corrections to the Equation-of-Motion Spin-Flip SCF Model: Applications to Bond-Breaking and Equilibrium Properties of Diradicals," A. I. Krylov and C. D. Sherrill, J. Chem. Phys. 2002, 116, 3194-3203.