• BS Chemistry and Mathematics, The University of the South
• Ph.D. Chemistry, Georgia Tech

     Minimalist Descriptions of Nondynamical Electron Correlation: From Bond-Breaking to Transition-Metal Catalysis

``Accurate Description of Torsion Potentials in Conjugated Polymers Using Density Functionals with Reduced Self-Interaction Error,'' C. Sutton, T. Körzdörfer, M. T. Gray, M. Runsfeld, R. M. Parrish, C. D. Sherrill, J. S. Sears, and J. L. Brédas, J. Chem. Phys. 140, 054310 (2014) (doi: 10.1063/1.4863218)

``Assessment of the Performance of Tuned Range-Separated Hybrid Density Functionals in Predicting Accurate Quasiparticle Spectra,'' T. Körzdörfer, R. M. Parrish, N. Marom, J. S. Sears, C. D. Sherrill, and J. L. Brédas, Phys. Rev. B 86, 205110 (2012) (doi: 10.1103/PhysRevB.86.205110)

``On the Relationship Between Bond-Length Alternation and Many-Electron Self-Interaction Error,'' T. Körzdörfer, R. M. Parrish, J. S. Sears, C. D. Sherrill, and J. L. Brédas, J. Chem. Phys. 137, 124305 (2012) (doi: 10.1063/1.4752431)

``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. 6, 3681-3687 (2010) (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 114, 11714-11718 (2010) (doi: 10.1021/jp1046084)

``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 113, 9231-9236 (2009) (doi: 10.1021/jp903865t)

``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. A 112, 6741-6752 (2008) (doi: 10.1021/jp802249n)

``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. Phys. Chem. A 112, 3466-3477 (2008) (doi: 10.1021/jp711595w)

``The Electronic Structure of Oxo-Mn(salen): Single- And Multireference Approaches,'' J. S. Sears and C. D. Sherrill, J. Chem. Phys. 124, 144314 (2006) (doi: 10.1063/1.2187974)

``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. 24, 4351-4361 (2005) (doi: 10.1021/om048992v)

``On the Choice of Reference in Multi-reference Electronic Structure Theory Minimal References for Bond Breaking,'' J. S. Sears and C. D. Sherrill, Mol. Phys. 103, 803-814 (2005) (doi: 10.1080/00268970412331333023)

``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. 118, 9084-9094 (2003) (doi: 10.1063/1.1568735)