个人简介

Fellow of the American Association for the Advancement of Science (AAAS), 2014; Fellow of the American Chemical Society, 2011; Fellow of the American Physical Society, 2010; Vasser Woolley Faculty Fellow, 2008-2010; Distinguished Service Award, Georgia Section of the American Chemical Society, 2008; Class of 1940 W. Howard Ector Outstanding Teacher Award, 2006; National Science Foundation CAREER Award, 2001; Wiley-International Journal of Quantum Chemistry Young Investigator Award, 2001; Camille and Henry Dreyfus New Faculty Awardee, 1999; National Science Foundation Postdoctoral Fellow, 1996-1998; ACS/IBM Graduate Award in Computational Chemistry, 1995; National Science Foundation Graduate Fellow, 1992-1995

研究领域

Catalysis/Molecular Biophysics/Multiscale Theory and Simulation/Physical Chemistry/Theoretical Chemistry/Theory and Modeling

Research in the Sherrill group focuses on the development of ab initio electronic structure theory and its application to problems of broad chemical interest, including the influence of non-covalent interactions in biological and organic molecules, excited electronic states, and organometallic catalysts. We seek to apply the most accurate quantum models possible for a given problem, and we specialize in performing systematic studies to thoroughly evaluate the quality of new quantum chemical methods. We are developing improved algorithms for quantum chemistry based on density fitting and other rank-reduction techniques. We have developed highly efficient software to perform symmetry-adapted perturbation theory (SAPT) computations of intermolecular interactions, and we have used this software to analyze the nature of non-covalent pi-interactions in terms of electrostatics, London dispersion forces, induction/polarization, and short range exchange-repulsion. This work is part of a larger project to provide next-generation open-source quantum chemistry software to the computational chemistry community via our Psi4 program

近期论文

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``Advances in Molecular Quantum Chemistry Contained in the Q-Chem 4 Program Package,'' Y. Shao, Z. Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, J. Kussmann, A. W. Lange, A. Behn, J. Deng, X. Feng, D. Ghosh, M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, R. Z. Khaliullin, T. Kus, A. Landau, J. Liu, E. I. Proynov, Y. M. Rhee, R. M. Richard, M. A. Rohrdanz, R. P. Steele, E. J. Sundstrom, H. L. Woodcock, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, B. Austin, G. J. O. Beran, Y. A. Bernard, E. Berquist, K. Brandhorst, K. B. Bravaya, S. T. Brown, D. Casanova, C. Chang, Y. Chen, S. H. Chien, K. D. Closser, D. L. Crittenden, M. Diedenhofen, R. A. DiStasio, H. Do, A. D. Dutoi, R. G. Edgar, S. Fatehi, L. Fusti-Molnar, A. Ghysels, A. Golubeva-Zadorozhnaya, J. Gomes, M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, E. G. Hohenstein, Z. C. Holden, T. Jagau, H. Ji, B. Kaduk, K. Khistyaev, J. Kim, J. Kim, R. A. King, P. Klunzinger, D. Kosenkov, T. Kowalczyk, C. M. Krauter, K. U. Lao, A. D. Laurent, K. V. Lawler, S. V. Levchenko, C. Y. Lin, F. Liu, E. Livshits, R. C. Lochan, A. Luenser, P. Manohar, S. F. Manzer, S. Mao, N. Mardirossian, A. V. Marenich, S. A. Maurer, N. J. Mayhall, E. Neuscamman, C. M. Oana, R. Olivares-Amaya, D. P. O'Neill, J. A. Parkhill, T. M. Perrine, R. Peverati, A. Prociuk, D. R. Rehn, E. Rosta, N. J. Russ, S. M. Sharada, S. Sharma, D. W. Small, A. Sodt, T. Stein, D. Stueck, Y. Su, A. J. W. Thom, T. Tsuchimochi, V. Vanovschi, L. Vogt, O. Vydrov, T. Wang, M. A. Watson, J. Wenzel, A. White, C. F. Williams, J. Yang, S. Yeganeh, S. R. Yost, Z. You, I. Y. Zhang, X. Zhang, Y. Zhao, B. R. Brooks, G. K. L. Chan, D. M. Chipman, C. J. Cramer, W. A. Goddard, M. S. Gordon, W. J. Hehre, A. Klamt, H. F. Schaefer, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, A. Warshel, X. Xu, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, J. Chai, A. Dreuw, B. D. Dunietz, T. R. Furlani, S. R. Gwaltney, C. Hsu, Y. Jung, J. Kong, D. S. Lambrecht, W. Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, J. E. Subotnik, Voorhis. T. Van, J. M. Herbert, A. I. Krylov, P. M. W. Gill, and M. Head-Gordon, Mol. Phys. 113, 184-215 (2015) (doi: 10.1080/00268976.2014.952696) ``Counterion and Substrate Effects On Barrier Heights of the Hydrolytic Kinetic Resolution of Terminal Epoxides Catalyzed by Co(III)-salen,'' M. R. Kennedy, L. A. Burns, and C. D. Sherrill, J. Phys. Chem. A 119, 403-409 (2015) (doi: 10.1021/jp511261z) ``Appointing Silver and Bronze Standards for Noncovalent Interactions: A Comparison of Spin-Component-Scaled (SCS), Explicitly Correlated (F12), and Specialized Wavefunction Approaches,'' L. A. Burns, M. S. Marshall, and C. D. Sherrill, J. Chem. Phys. 141, 234111 (2014) (doi: 10.1063/1.4903765) ``Quantum-Mechanical Evaluation of π-π Versus Substituent-π Interactions in π Stacking: Direct Evidence for the Wheeler-Houk Picture,'' R. M. Parrish and C. D. Sherrill, J. Am. Chem. Soc. 136, 17386-17389 (2014) (doi: 10.1021/ja5101245) ``Orbital-Optimized MP2.5 and Its Analytic Gradients: Approaching CCSD(T) Quality for Noncovalent Interactions,'' U. Bozkaya and C. D. Sherrill, J. Chem. Phys. 141, 204105 (2014) (doi: 10.1063/1.4902226) ``A Tyrosine-Rich Cell Surface Protein in the Diatom Amphora Coffeaeformis Identified Through Transcriptome Analysis and Genetic Transformation,'' M. T. Buhmann, N. Poulsen, J. Klemm, M. R. Kennedy, C. D. Sherrill, and N. Kröger, PLoS ONE 9, e110369 (2014) (doi: 10.1371/journal.pone.0110369) ``Chemical Assignment of Symmetry-Adapted Perturbation Theory Interaction Energy Components: The Functional-Group SAPT Partition,'' R. M. Parrish, T. M. Parker, and C. D. Sherrill, J. Chem. Theory Comput. 10, 4417-4431 (2014) (doi: 10.1021/ct500724p) ``The CH-π Interactions of Methyl Ethers As a Model for Carbohydrate-N-Heteroarene Interactions,'' P. Li, T. M. Parker, J. Hwang, F. Deng, M. D. Smith, P. J. Pellechia, C. D. Sherrill, and K. D. Shimizu, Org. Lett. 16, 5064-5067 (2014) (doi: 10.1021/ol502418k) ``Spatial Assignment of Symmetry Adapted Perturbation Theory Interaction Energy Components: The Atomic SAPT Partition,'' R. M. Parrish and C. D. Sherrill, J. Chem. Phys. 141, 044115 (2014) (doi: 10.1063/1.4889855) ``Communication: Acceleration of Coupled Cluster Singles and Doubles Via Orbital-Weighted Least-Squares Tensor Hypercontraction,'' R. M. Parrish, C. D. Sherrill, E. G. Hohenstein, S. I. L. Kokkila, and T. J. Martínez, J. Chem. Phys. 140, 181102 (2014) (doi: 10.1063/1.4876016) ``Editorial: Reflections On Fifty Years of Density Functional Theory,'' W. Kohn and C. D. Sherrill, J. Chem. Phys. 140, 18A201 (2014) (doi: 10.1063/1.4870815) ``Communication: Resolving the Three-Body Contribution to the Lattice Energy of Crystalline Benzene,'' M. R. Kennedy, A. Ringer McDonald, A. E. DePrince, M. S. Marshall, R. Podeszwa, and C. D. Sherrill, J. Chem. Phys. 140, 121104 (2014) (doi: 10.1063/1.4869686) ``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) ``Density-Fitted Singles and Doubles Coupled Cluster On Graphics Processing Units,'' A. E. DePrince, M. R. Kennedy, B. G. Sumpter, and C. D. Sherrill, Mol. Phys. 112, 844-852 (2014) (doi: 10.1080/00268976.2013.874599) ``Levels of Symmetry Adapted Perturbation Theory (SAPT). I. Efficiency and Performance for Interaction Energies,'' T. M. Parker, L. A. Burns, R. M. Parrish, A. G. Ryno, and C. D. Sherrill, J. Chem. Phys. 140, 094106 (2014) (doi: 10.1063/1.4867135) ``Comparing Counterpoise-Corrected, Uncorrected, and Averaged Binding Energies for Benchmarking Noncovalent Interactions,'' L. A. Burns, M. S. Marshall, and C. D. Sherrill, J. Chem. Theory Comput. 10, 49-57 (2014) (doi: 10.1021/ct400149j) ``Tractability Gains in Symmetry-Adapted Perturbation Theory Including Coupled Double Excitations: CCD+ST(CCD) Dispersion with Natural Orbital Truncations,'' R. M. Parrish, E. G. Hohenstein, and C. D. Sherrill, J. Chem. Phys. 139, 174102 (2013) (doi: 10.1063/1.4826520) ``Mechanisms of H2O Desorption From Amorphous Solid Water by 157-nm Irradiation: An Experimental and Theoretical Study,'' A. J. DeSimone, V. D. Crowell, C. D. Sherrill, and T. M. Orlando, J. Chem. Phys. 139, 164702 (2013) (doi: 10.1063/1.4825239) ``Exact Tensor Hypercontraction: A Universal Technique for the Resolution of Matrix Elements of Local Finite-Range N-Body Potentials in Many-Body Quantum Problems,'' R. M. Parrish, E. G. Hohenstein, N. F. Schunck, C. D. Sherrill, and T. J. Martínez, Phys. Rev. Lett. 111, 132505 (2013) (doi: 10.1103/PhysRevLett.111.132505) ``Redox-Linked Conformational Control of Proton-Coupled Electron Transfer: Y122 in the Ribonucleotide Reductase β2 Subunit,'' A. R. Offenbacher, L. A. Burns, C. D. Sherrill, and B. A. Barry, J. Phys. Chem. B 117, 8457-8468 (2013) (doi: 10.1021/jp404757r)