Publications

  1. D. P. Metcalf, Z. L. Glick, A. Bortolato, A. Jiang, D. L. Cheney, and C. D. Sherrill, Directional $\Delta$G Neural Network (Dr$\Delta$G-Net): A Modular Neural Network Approach to Binding Free Energy Prediction, J. Chem Inf. Model. 64, 1907-1918 (2024). (10.1021/acs.jcim.3c02054)

  2. Y. Zeng, A. Pavlova, P. M. Nelson, Z. L. Glick, L. Yang, Y. T. Pang, M. Spivak, G. Licari, E. Tajkhorshid, C. D. Sherrill, and J. C. Gumbart, Broadening Access to Small-Molecule Parameterization with the Force Field Toolkit, J. Chem. Phys. 160, 242501 (2024). (10.1063/5.0196848)

  3. D. Poole, D. B. Williams-Young, A. Jiang, Z. L. Glick, and C. D. Sherrill, A Modular, Composite Framework for the Utilization of Reduced-Scaling Coulomb and Exchange Construction Algorithms: Design and Implementation, J. Chem. Phys. 161, 052503 (2024). (10.1063/5.0216760)

  4. Z. L. Glick, D. P. Metcalf, C. S. Glick, S. A. Spronk, A. Koutsoukas, D. L. Cheney, and C. D. Sherrill, A Physics-aware Neural Network for Protein-ligand Interactions with Quantum Chemical Accuracy, Chem. Sci. 15, 13313-13324 (2024). (10.1039/d4sc01029a)

  5. A. Jiang, Z. L. Glick, D. Poole, J. M. Turney, C. D. Sherrill, and H. F. Schaefer, Accurate and Efficient Open-Source Implementation of Doman-Based Local Pair Natural Orbital (DLPNO) Coupled-Cluster Theory Using a $t_1$-Transformed Hamiltonian, J. Chem. Phys. 161, 082502 (2024). (10.1063/5.0219963)

  6. A. M. Wallace and C. D. Sherrill, Optimization of Damping Function Parameters for -D3 and -D4 Dispersion Models for Hartree--Fock Based Symmetry-Adapted Perturbation Theory, J. Chem. Phys. 161, 114115 (2024). (10.1063/5.0219185)

  7. C. S. Glick, A. Alenaizan, D. L. Cheney, C. E. Cavender, and C. D. Sherrill, Electrostatically Embedded Symmetry-Adapted Perturbation Theory, J. Chem. Phys. 161, 134112 (2024). (10.1063/5.0221974)

  8. L. A. Burns, C. D. Sherrill, and B. P. Pritchard, QCManyBody: A Flexible Implementation of the Many-Body Expansion, J. Chem. Phys. 161, 152501 (2024). (10.1063/5.0231843)

  9. C. T. Sargent, D. P. Metcalf, Z. L. Glick, C. H. Borca, and C. D. Sherrill, Benchmarking Two-Body Contributions to Crystal Lattice Energies and a Range-Dependent Assessment of Approximate Methods, J. Chem. Phys. 158, 054112 (2023). (10.1063/5.0141872)

  10. Y. Xie, Z. L. Glick, and C. D. Sherrill, Assessment of Three-Body Dispersion Models Against Coupled-Cluster Benchmarks for Crystalline Benzene, Carbon Dioxide, and Triazine, J. Chem. Phys. 158, 094110 (2023). (10.1063/5.0143712)

  11. C. H. Borca, Z. L. Glick, D. P. Metcalf, L. A. Burns, and C. D. Sherrill, Benchmark Coupled-Cluster Lattice Energy of Crystalline Benzene and Assessment of Multi-Level Approximations in the Many-Body Expansion, J. Chem. Phys. 158, 234102 (2023). (10.1063/5.0159410)

  12. C. T. Sargent, R. Kasera, Z. L. Glick, C. D. Sherrill, and D. L. Cheney, A Quantitative Assessment of Deformation Energy in Intermolecular Interactions: How Important Is It?, J. Chem. Phys. 158, 244106 (2023). (10.1063/5.0155895)

  13. P. M. Nelson, Z. L. Glick, and C. D. Sherrill, Approximating Large-Basis Coupled-Cluster Theory Vibrational Frequencies Using Focal-Point Approximations, J. Chem. Phys. 159, 094104 (2023). (10.1063/5.0168608)

  14. S. A. Spronk, Z. L. Glick, D. P. Metcalf, C. D. Sherrill, and D. L. Cheney, A Quantum Chemical Interaction Energy Dataset for Accurately Modeling Protein-Ligand Interactions, Sci. Data 10, 619 (2023). (10.1038/s41597-023-02443-1)

  15. D. A. Sirianni, X. Zhu, D. F. Sitkoff, D. L. Cheney, and C. D. Sherrill, The Influence of a Solvent Environment On Direct Non-Covalent Interactions Between Two Molecules: A Symmetry-Adapted Perturbation Theory Study of Polarization Tuning of $\pi$-$\pi$ Interactions by Water, J. Chem. Phys. 156, 194306 (2022). (10.1063/5.0087302)

  16. Y. Xie, D. G. A. Smith, and C. D. Sherrill, Implementation of Symmetry-Adapted Perturbation Theory Based On Density Functional Theory and Using Hybrid Exchange-Correlation Kernels for Dispersion Terms, J. Chem. Phys. 157, 024801 (2022). (10.1063/5.0090688)

  17. Z. Wang, X. Zou, Y. Xie, H. Zhang, L. Hu, C. C. S. Chan, R. Zhang, J. Guo, R. T. K. Kwok, J. W. Y. Lam, I. D. Williams, Z. Zeng, K. S. Wong, C. D. Sherrill, R. Ye, and B. Z. Tang, A Nonconjugated Radical Polymer with Stable Red Luminescence in the Solid State, Mater. Horizons 9, 2564-2571 (2022). (10.1039/d2mh00808d)

  18. D. P. Metcalf, A. Smith, Z. L. Glick, and C. D. Sherrill, Range-Dependence of Two-Body Intermolecular Interactions and Their Energy Components in Molecular Crystals, J. Chem. Phys. 157, 084503 (2022). (10.1063/5.0103644)

  19. A. Alenaizan, J. L. Barnett, N. V. Hud, C. D. Sherrill, and A. S. Petrov, The Proto-Nucleic Acid Builder: A Software Tool for Constructing Nucleic Acid Analogs, Nucleic Acids Res. 49, 79-89 (2021). (10.1093/nar/gkaa1159)

  20. D. P. Metcalf, A. Jiang, S. A. Spronk, D. L. Cheney, and C. D. Sherrill, Electron-Passing Neural Networks for Atomic Charge Prediction in Systems with Arbitrary Molecular Charge, J. Chem Inf. Model. 61, 115 (2021). (10.1021/acs.jcim.0c01071)

  21. A. Alenaizan, K. Fauche, R. Krishnamurthy, and C. D. Sherrill, Noncovalent Helicene Structure Between Nucleic Acids and Cyanuric Acid, Chem. - Eur. J. 27, 4043 (2021). (10.1002/chem.202004390)

  22. A. Alenaizan, C. H. Borca, S. C. Karunakaran, A. K. Kendall, G. Stubbs, G. B. Schuster, C. D. Sherrill, and N. V. Hud, X-ray Fiber Diffraction and Computational Analyses of Stacked Hexads in Supramolecular Polymers: Insight into Self-Assembly in Water by Prospective Prebiotic Nucleobases, J. Am. Chem. Soc. 143, 6079-6094 (2021). (10.1002/chem.202004390)

  23. J. B. Schriber, D. R. Nascimento, A. Koutsoukas, S. A. Spronk, D. L. Cheney, and C. D. Sherrill, CLIFF: A Component-Based, Machine-Learned, Intermolecular Force Field, J. Chem. Phys. 154, 184110 (2021). (10.1063/5.0042989)

  24. Z. L. Glick, A. Koutsoukas, D. L. Cheney, and C. D. Sherrill, Cartesian Message Passing Neural Networks for Directional Properties: Fast and Transferable Atomic Multipoles, J. Chem. Phys. 154, 224013 (2021). (10.1063/5.0050444)

  25. J. B. Schriber, D. A. Sirianni, D. G. A. Smith, L. A. Burns, D. Sitkoff, D. L. Cheney, and C. D. Sherrill, Optimized Damping Parameters for Empirical Dispersion Corrections to Symmetry-Adapted Perturbation Theory, J. Chem. Phys. 154, 234107 (2021). (10.1063/5.0049745)

  26. C. Lachance-Brais, C. D. Hennecker, A. Alenaizan, X. Luo, V. Toader, M. Taing, C. D. Sherrill, A. K. Mittermaier, and H. F. Sleiman, Tuning DNA Supramolecular Polymers by the Addition of Small, Functionalized Nucleobase Mimics, J. Am. Chem. Soc. 143, 19824-19833 (2021). (10.1021/jacs.1c08972)

  27. D. G. A. Smith, A. T. Lolinco, Z. L. Glick, J. Lee, A. Alenaizan, T. A. Barnes, C. H. Borca, R. Di~Remigio, D. L. Dotson, S. Ehlert, A. G. Heide, M. F. Herbst, J. Hermann, C. B. Hicks, J. T. Horton, A. G. Hurtado, P. Kraus, H. Kruse, S. J. R. Lee, J. P. Misiewicz, L. N. Naden, F. Ramezanghorbani, M. Scheurer, J. B. Schriber, A. C. Simmonett, J. Steinmetzer, J. R. Wagner, L. Ward, M. Welborn, D. Atlarawy, J. Anwar, J. D. Chodera, A. Dreuw, H. T. Kulik, F. Liu, T. J. Martínez, D. A. Matthews, H. F. Schaefer, J. Šponer, J. T. Turney, L. Wang, N. De~Silva, R. A. King, J. F. Stanton, M. S. Gordon, T. L. Windus, C. D. Sherrill, and L. A. Burns, Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and Interoperability Among Computational Chemistry Programs, J. Chem. Phys. 155, 204801 (2021). (10.1063/5.0059356)

  28. A. Alenaizan, L. A. Burns, and C. D. Sherrill, Python Implementation of the Restrained Electrostatic Potential Charge Model, Int. J. Quantum Chem. 120, e26035 (2020). (10.1002/qua.26035)

  29. H. Huang, C. D. Sherrill, and E. Chow, Techniques for High-Performance Construction of Fock Matrices, J. Chem. Phys. 152, 024122 (2020). (10.1063/1.5129452)

  30. D. P. Metcalf, A. Koutsoukas, S. A. Spronk, B. L. Claus, D. A. Loughney, S. R. Johnson, D. L. Cheney, and C. D. Sherrill, Approaches for Machine Learning Intermolecular Interaction Energies and Application to Energy Components From Symmetry Adapted Perturbation Theory, J. Chem. Phys. 152, 074103 (2020). (10.1063/1.5142636)

  31. C. E. Warden, D. G. A. Smith, L. A. Burns, U. Bozkaya, and C. D. Sherrill, Efficient and Automated Computation of Accurate Molecular Geometries Using Focal-point Approximations to Large-basis Coupled-cluster Theory, J. Chem. Phys. 152, 124109 (2020). (10.1063/5.0004863)

  32. D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di~Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer, A. Y. Sokolov, K. Patkowski, A. E. DePrince, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill, Psi4 1.4: Open-Source Software for High-Throughput Quantum Chemistry, J. Chem. Phys. 152, 184108 (2020). (10.1063/5.0006002)

  33. Z. L. Glick, D. P. Metcalf, A. Koutsoukas, S. A. Spronk, D. L. Cheney, and C. D. Sherrill, AP-Net: An Atomic-Pairwise Neural Network for Smooth and Transferable Interaction Potentials, J. Chem. Phys. 153, 044112 (2020). (10.1063/5.0011521)

  34. C. D. Sherrill, D. E. Manolopoulos, T. J. Martínez, and A. Michaelides, Electronic Structure Software, J. Chem. Phys. 153, 070401 (2020). (10.1063/5.0023185)

  35. U. Brahmachari, J. F. Gonthier, C. D. Sherrill, and B. A. Barry, Water Bridges Conduct Sequential Proton Transfer in Photosynthetic Oxygen Evolution, J. Phys. Chem. B 123, 4487-4496 (2019). (10.1021/acs.jpcb.9b01523)

  36. X. Chen, B. W. Bakr, M. Auffray, Y. Tsuchiya, C. D. Sherrill, C. Adachi, and J. L. Brédas, Intramolecular Noncovalent Interactions Facilitate Thermally Activated Delayed Fluorescence (TADF), J. Phys. Chem. Lett. 10, 3260-3268 (2019). (10.1021/acs.jpclett.9b01220)

  37. T. Huang, F. A. Larrain, C. H. Borca, C. Fuentes-Hernandez, H. Yan, S. A. Schneider, W. Chou, V. A. Rodriguez-Toro, H. Steinrück, C. Cao, C. D. Sherrill, B. Kippelen, and M. F. Toney, Morphology of Organic Semiconductors Electrically Doped From Solution Using Phosphomolybdic Acid, Chem. Mater. 31, 6677-6683 (2019). (10.1021/acs.chemmater.9b01069)

  38. C. H. Borca, B. W. Bakr, L. A. Burns, and C. D. Sherrill, CrystaLattE: Automated Computation of Lattice Energies of Organic Crystals Exploiting the Many-Body Expansion to Achieve Dual-Level Parallelism, J. Chem. Phys. 151, 144103 (2019). (10.1063/1.5120520)

  39. R. M. Richard, B. W. Bakr, and C. D. Sherrill, Understanding the Many-Body Basis Set Superposition Error: Beyond Boys and Bernardi, J. Chem. Theory Comput. 14, 2386-2400 (2018). (10.1021/acs.jctc.7b01232)

  40. D. A. Sirianni, A. Alenaizan, D. L. Cheney, and C. D. Sherrill, Assessment of Density Functional Methods for Geometry Optimization of Biomolecular Van Der Waals Complexes, J. Chem. Theory Comput. 14, 3004-3013 (2018). (10.1021/acs.jctc.8b00114)

  41. D. G. A. Smith, L. A. Burns, D. A. Sirianni, D. R. Nascimento, A. Kumar, A. M. James, J. B. Schriber, T. Zhang, B. Zhang, A. S. Abbott, E. J. Berquist, M. H. Lechner, L. A. Cunha, A. G. Heide, J. M. Waldrop, T. Y. Takeshita, A. Alenaizan, D. Neuhauser, R. A. King, A. C. Simmonett, J. M. Turney, H. F. Schaefer, F. A. Evangelista, A. E. DePrince, T. D. Crawford, K. Patkowski, and C. D. Sherrill, Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development, J. Chem. Theory Comput. 14, 3504-3511 (2018). (10.1021/acs.jctc.8b00286)

  42. B. W. Bakr and C. D. Sherrill, Analysis of Transition State Stabilization by Non-Covalent Interactions in Organocatalysis: Application of Atomic and Functional-Group Partitioned Symmetry-Adapted Perturbation Theory to the Addition of Organoboron Reagents to Fluoroketones, Phys. Chem. Chem. Phys. 20, 18241-18251 (2018). (10.1039/c8cp02029a)

  43. J. Hwang, P. Li, M. D. Smith, C. E. Warden, D. A. Sirianni, E. C. Vik, J. M. Maier, C. J. Yehl, C. D. Sherrill, and K. D. Shimizu, Tipping the Balance Between S-$\pi$ and O-$\pi$ Interactions, J. Am. Chem. Soc. 140, 13301-13307 (2018). (10.1021/jacs.8b07617)

  44. D. A. Sirianni, L. A. Burns, and C. D. Sherrill, Comparison of Explicitly Correlated Methods for Computing High-Accuracy Benchmark Energies for Noncovalent Interactions, J. Chem. Theory Comput. 13, 86-99 (2017). (10.1021/acs.jctc.6b00797)

  45. R. M. Parrish, D. F. Sitkoff, D. L. Cheney, and C. D. Sherrill, The Surprising Importance of Peptide Bond Contacts in Drug-Protein Interactions, Chem. - Eur. J. 23, 7887-7890 (2017). (10.1002/chem.201701031)

  46. R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett, A. E. DePrince, E. G. Hohenstein, U. Bozkaya, A. Y. Sokolov, R. Di~Remigio, R. M. Richard, J. F. Gonthier, A. M. James, H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard, P. Verma, H. F. Schaefer, K. Patkowski, R. A. King, E. F. Valeev, F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill, Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability, J. Chem. Theory Comput. 13, 3185-3197 (2017). (10.1021/acs.jctc.7b00174)

  47. U. Bozkaya and C. D. Sherrill, Analytic Energy Gradients for the Coupled-Cluster Singles and Doubles with Perturbative Triples Method with the Density-Fitting Approximation, J. Chem. Phys. 147, 044104 (2017). (10.1063/1.4994918)

  48. L. A. Burns, J. C. Faver, Z. Zheng, M. S. Marshall, D. G. A. Smith, K. Vanommeslaeghe, A. D. MacKerell, K. M. Merz, and C. D. Sherrill, The BioFragment Database (BFDb): An Open-Data Platform for Computational Chemistry Analysis of Noncovalent Interactions, J. Chem. Phys. 147, 161727 (2017). (10.1063/1.5001028)

  49. K. B. Moore, K. Sadeghian, C. D. Sherrill, C. Ochsenfeld, and H. F. Schaefer, C--H$\cdots$O Hydrogen Bonding. The Prototypical Methane-Formaldehyde System: A Critical Assessment, J. Chem. Theory Comput. 13, 5379-5395 (2017). (10.1021/acs.jctc.7b00753)

  50. U. Brahmachari, J. F. Gonthier, C. D. Sherrill, and B. A. Barry, Chloride Maintains a Protonated Internal Water Network in the Photosynthetic Oxygen Evolving Complex, J. Phys. Chem. B 121, 10327-10337 (2017). (10.1021/acs.jpcb.7b08358)

  51. J. Condoluci, A. T. Calvin, R. Rugango, G. Shu, C. D. Sherrill, and K. R. Brown, Reassigning the CaH$^+$ 1 $^1\Sigma$ $\rightarrow$ 2 $^1\Sigma$ Vibronic Transition with CaD$^+$, J. Chem. Phys. 147, 214309 (2017). (10.1063/1.5016556)

  52. R. M. Richard, M. S. Marshall, O. Dolgounitcheva, J. V. Ortiz, J. Brédas, N. Marom, and C. D. Sherrill, Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules I. Reference Data at the CCSD(T) Complete Basis Set Limit, J. Chem. Theory Comput. 12, 595-604 (2016). (10.1021/acs.jctc.5b00875)

  53. O. Dolgounitcheva, M. Diaz-Tinoco, V. G. Zakrzewski, R. M. Richard, N. Marom, C. D. Sherrill, and J. V. Ortiz, Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules IV: Electron-Propagator Methods, J. Chem. Theory Comput. 12, 627-637 (2016). (10.1021/acs.jctc.5b00872)

  54. B. W. Bakr and C. D. Sherrill, Analysis of Transition State Stabilization by Non-Covalent Interactions in the Houk-List Model of Organocatalyzed Intermolecular Aldol Additions Using Functional-Group Symmetry-Adapted Perturbation Theory, Phys. Chem. Chem. Phys. 18, 10297-10308 (2016). (10.1039/c5cp07281f)

  55. U. Bozkaya and C. D. Sherrill, Analytic Energy Gradients for the Coupled-Cluster Singles and Doubles Method with the Density-Fitting Approximation, J. Chem. Phys. 144, 174103 (2016). (10.1063/1.4948318)

  56. D. G. A. Smith, L. A. Burns, K. Patkowski, and C. D. Sherrill, Revised Damping Parameters for the D3 Dispersion Correction to Density Functional Theory, J. Phys. Chem. Lett. 7, 2197-2203 (2016). (10.1021/acs.jpclett.6b00780)

  57. J. F. Gonthier and C. D. Sherrill, Density-Fitted Open-Shell Symmetry-Adapted Perturbation Theory and Application to $\pi$-Stacking in Benzene Dimer Cation and Ionized DNA Base Pair Steps, J. Chem. Phys. 145, 134106 (2016). (10.1063/1.4963385)

  58. M. R. Kennedy, L. A. Burns, and C. D. Sherrill, Counterion and Substrate Effects On Barrier Heights of the Hydrolytic Kinetic Resolution of Terminal Epoxides Catalyzed by Co(III)-salen, J. Phys. Chem. A 119, 403-409 (2015). (10.1021/jp511261z)

  59. 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, T. V. Voorhis, J. M. Herbert, A. I. Krylov, P. M. W. Gill, and M. Head-Gordon, Advances in Molecular Quantum Chemistry Contained in the Q-Chem 4 Program Package, Mol. Phys. 113, 184-215 (2015). (10.1080/00268976.2014.952696)

  60. Y. Feng, L. A. Burns, L. Lee, C. D. Sherrill, C. W. Jones, and C. Murdock, Co(III) Complexes of Tetradentate X3L Type Ligands: Synthesis, Electronic Structure, and Reactivity, Inorg. Chim. Acta 430, 30-35 (2015). (10.1016/j.ica.2015.01.036)

  61. C. Sutton, M. S. Marshall, C. D. Sherrill, C. Risko, and J. L. Brédas, Rubrene: The Interplay Between Intramolecular and Intermolecular Interactions Determines the Planarization of Its Tetracene Core in the Solid State, J. Am. Chem. Soc. 137, 8775-8782 (2015). (10.1021/jacs.5b04066)

  62. R. M. Parrish, J. F. Gonthier, C. Corminboeuf, and C. D. Sherrill, Communication: Practical Intramolecular Symmetry Adapted Perturbation Theory via Hartree-Fock Embedding, J. Chem. Phys. 143, 051103 (2015). (10.1063/1.4927575)

  63. T. M. Parker and C. D. Sherrill, Assessment of Empirical Models Versus High-Acuracy Ab Initio Methods for Nucleobase Stacking: Evaluating the Importance of Charge Penetration, J. Chem. Theory Comput. 11, 4197-4202 (2015). (10.1021/acs.jctc.5b00588)

  64. B. E. Carson, T. M. Parker, E. G. Hohenstein, G. L. Brizius, W. Komorner, R. A. King, D. M. Collard, and C. D. Sherrill, Competition Between $\pi$-$\pi$ and C-H/$\pi$ Interactions: A Comparison of the Structural and Electronic Properties of Alkoxy-Substituted 1,8-Bis((propyloxyphenyl)ethynyl)naphthalenes, Chem. - Eur. J. 21, 19168-19175 (2015). (10.0112/chem.201502363)

  65. L. A. Burns, M. S. Marshall, and C. D. Sherrill, Comparing Counterpoise-Corrected, Uncorrected, and Averaged Binding Energies for Benchmarking Noncovalent Interactions, J. Chem. Theory Comput. 10, 49-57 (2014). (10.1021/ct400149j)

  66. T. M. Parker, L. A. Burns, R. M. Parrish, A. G. Ryno, and C. D. Sherrill, Levels of Symmetry Adapted Perturbation Theory (SAPT). I. Efficiency and Performance for Interaction Energies, J. Chem. Phys. 140, 094106 (2014). (10.1063/1.4867135)

  67. A. E. DePrince, M. R. Kennedy, B. G. Sumpter, and C. D. Sherrill, Density-Fitted Singles and Doubles Coupled Cluster On Graphics Processing Units, Mol. Phys. 112, 844-852 (2014). (10.1080/00268976.2013.874599)

  68. C. Sutton, T. Körzdörfer, M. T. Gray, M. Runsfeld, R. M. Parrish, C. D. Sherrill, J. S. Sears, and J. L. Brédas, Accurate Description of Torsion Potentials in Conjugated Polymers Using Density Functionals with Reduced Self-Interaction Error, J. Chem. Phys. 140, 054310 (2014). (10.1063/1.4863218)

  69. M. R. Kennedy, A. Ringer~McDonald, A. E. DePrince, M. S. Marshall, R. Podeszwa, and C. D. Sherrill, Communication: Resolving the Three-Body Contribution to the Lattice Energy of Crystalline Benzene, J. Chem. Phys. 140, 121104 (2014). (10.1063/1.4869686)

  70. W. Kohn and C. D. Sherrill, Editorial: Reflections On Fifty Years of Density Functional Theory, J. Chem. Phys. 140, 18A201 (2014). (10.1063/1.4870815)

  71. R. M. Parrish, C. D. Sherrill, E. G. Hohenstein, S. I. L. Kokkila, and T. J. Martínez, Communication: Acceleration of Coupled Cluster Singles and Doubles Via Orbital-Weighted Least-Squares Tensor Hypercontraction, J. Chem. Phys. 140, 181102 (2014). (10.1063/1.4876016)

  72. R. M. Parrish and C. D. Sherrill, Spatial Assignment of Symmetry Adapted Perturbation Theory Interaction Energy Components: The Atomic SAPT Partition, J. Chem. Phys. 141, 044115 (2014). (10.1063/1.4889855)

  73. P. Li, T. M. Parker, J. Hwang, F. Deng, M. D. Smith, P. J. Pellechia, C. D. Sherrill, and K. D. Shimizu, The CH-$\pi$ Interactions of Methyl Ethers As a Model for Carbohydrate-N-Heteroarene Interactions, Org. Lett. 16, 5064-5067 (2014). (10.1021/ol502418k)

  74. R. M. Parrish, T. M. Parker, and C. D. Sherrill, Chemical Assignment of Symmetry-Adapted Perturbation Theory Interaction Energy Components: The Functional-Group SAPT Partition, J. Chem. Theory Comput. 10, 4417-4431 (2014). (10.1021/ct500724p)

  75. J. C. Flick, D. Kosenkov, E. G. Hohenstein, C. D. Sherrill, and L. V. Slipchenko, Erratum: Accurate Prediction of Noncovalent Interaction Energies with the Effective Fragment Potential Method: Comparison of Energy Components To Symmetry-Adapted Perturbation Theory for the S22 Test Set (vol 8, Pg 2835, 2012), J. Chem. Theory Comput. 10, 4759-4760 (2014). (10.1021/ct500658b)

  76. M. T. Buhmann, N. Poulsen, J. Klemm, M. R. Kennedy, C. D. Sherrill, and N. Kröger, A Tyrosine-Rich Cell Surface Protein in the Diatom Amphora Coffeaeformis Identified Through Transcriptome Analysis and Genetic Transformation, PLoS One 9, e110369 (2014). (10.1371/journal.pone.0110369)

  77. U. Bozkaya and C. D. Sherrill, Orbital-Optimized MP2.5 and Its Analytic Gradients: Approaching CCSD(T) Quality for Noncovalent Interactions, J. Chem. Phys. 141, 204105 (2014). (10.1063/1.4902226)

  78. R. M. Parrish and C. D. Sherrill, Quantum-Mechanical Evaluation of $\pi$-$\pi$ Versus Substituent-$\pi$ Interactions in $\pi$ Stacking: Direct Evidence for the Wheeler-Houk Picture, J. Am. Chem. Soc. 136, 17386-17389 (2014). (10.1021/ja5101245)

  79. L. A. Burns, M. S. Marshall, and C. D. Sherrill, Appointing Silver and Bronze Standards for Noncovalent Interactions: A Comparison of Spin-Component-Scaled (SCS), Explicitly Correlated (F12), and Specialized Wavefunction Approaches, J. Chem. Phys. 141, 234111 (2014). (10.1063/1.4903765)

  80. D. K. Chakravorty, T. M. Parker, A. J. Guerra, C. D. Sherrill, D. P. Giedroc, and K. M. Merz~Jr., Energetics of Zinc-Mediated Interactions in the Allosteric Pathways of Metal Sensor Proteins, J. Am. Chem. Soc. 135, 30-33 (2013). (10.1021/ja309170g)

  81. A. E. DePrince and C. D. Sherrill, Accurate Noncovalent Interaction Energies Using Truncated Basis Sets Based On Frozen Natural Orbitals, J. Chem. Theory Comput. 9, 293-299 (2013). (10.1021/ct300780u)

  82. T. M. Parker, E. G. Hohenstein, R. M. Parrish, N. V. Hud, and C. D. Sherrill, Quantum-Mechanical Analysis of the Energetic Contributions to $\pi$ Stacking in Nucleic Acids Versus Rise, Twist, and Slide, J. Am. Chem. Soc. 135, 1306-1316 (2013). (10.1021/ja3063309)

  83. C. D. Sherrill, Energy Component Analysis of $\pi$ Interactions, Acc. Chem. Res. 46, 1020-1028 (2013). (10.1021/ar3001124)

  84. U. Bozkaya and C. D. Sherrill, Analytic Energy Gradients for the Orbital-Optimized Second-Order Møller-Plesset Perturbation Theory, J. Chem. Phys. 138, 184103 (2013). (10.1063/1.4803662)

  85. R. M. Parrish, E. G. Hohenstein, T. J. Martínez, and C. D. Sherrill, Discrete Variable Representation in Electronic Structure Theory: Quadrature Grids for Least-Squares Tensor Hypercontraction, J. Chem. Phys. 138, 194107 (2013). (10.1063/1.4802773)

  86. A. E. DePrince and C. D. Sherrill, Accuracy and Efficiency of Coupled-Cluster Theory Using Density Fitting/Cholesky Decomposition, Frozen Natural Orbitals, and a $t_1$-Transformed Hamiltonian, J. Chem. Theory Comput. 9, 2687-2696 (2013). (10.1021/ct400250u)

  87. U. Bozkaya and C. D. Sherrill, Orbital-Optimized Coupled-Electron Pair Theory and Its Analytic Gradients: Accurate Equilibrium Geometries, Harmonic Vibrational Frequencies, and Hydrogen Transfer Reactions, J. Chem. Phys. 139, 054104 (2013). (10.1063/1.4816628)

  88. A. R. Offenbacher, L. A. Burns, C. D. Sherrill, and B. A. Barry, Redox-Linked Conformational Control of Proton-Coupled Electron Transfer: Y122 in the Ribonucleotide Reductase $\beta$2 Subunit, J. Phys. Chem. B 117, 8457-8468 (2013). (10.1021/jp404757r)

  89. R. M. Parrish, E. G. Hohenstein, N. F. Schunck, C. D. Sherrill, and T. J. Martínez, Exact Tensor Hypercontraction: A Universal Technique for the Resolution of Matrix Elements of Local Finite-Range $N$-Body Potentials in Many-Body Quantum Problems, Phys. Rev. Lett. 111, 132505 (2013). (10.1103/PhysRevLett.111.132505)

  90. A. J. DeSimone, V. D. Crowell, C. D. Sherrill, and T. M. Orlando, Mechanisms of H$_2$O Desorption From Amorphous Solid Water by 157-nm Irradiation: An Experimental and Theoretical Study, J. Chem. Phys. 139, 164702 (2013). (10.1063/1.4825239)

  91. R. M. Parrish, E. G. Hohenstein, and C. D. Sherrill, Tractability Gains in Symmetry-Adapted Perturbation Theory Including Coupled Double Excitations: CCD+ST(CCD) Dispersion with Natural Orbital Truncations, J. Chem. Phys. 139, 174102 (2013). (10.1063/1.4826520)

  92. E. G. Hohenstein and C. D. Sherrill, Wavefunction Methods for Noncovalent Interactions, WIREs Comput. Mol. Sci. 2, 304-326 (2012). (10.1002/wcms.84)

  93. C. A. Nixon, B. Temelso, S. Vinatier, N. A. Teanby, B. Bezard, R. K. Achterberg, K. E. Mandt, C. D. Sherrill, P. G. J. Irwin, D. E. Jennings, P. N. Romani, A. Coustenis, and F. M. Flasar, Isotopic Ratios in Titan's Methane: Measurements and Modeling, Astrophys. J. 749, 159 (2012). (10.1088/0004-637X/749/2/159)

  94. J. M. Turney, A. C. Simmonett, R. M. Parrish, E. G. Hohenstein, F. A. Evangelista, J. T. Fermann, B. J. Mintz, L. A. Burns, J. J. Wilke, M. L. Abrams, N. J. Russ, M. L. Leininger, C. L. Janssen, E. T. Seidl, W. D. Allen, H. F. Schaefer, R. A. King, E. F. Valeev, C. D. Sherrill, and T. D. Crawford, PSI4: An Open-Source Ab Initio Electronic Structure Program, WIREs Comput. Mol. Sci. 2, 556-565 (2012). (10.1002/wcms.93)

  95. J. C. Flick, D. Kosenkov, E. G. Hohenstein, C. D. Sherrill, and L. V. Slipchenko, Accurate Prediction of Noncovalent Interaction Energies with the Effective Fragment Potential Method: Comparison of Energy Components to Symmetry-Adapted Perturbation Theory for the S22 Test Set, J. Chem. Theory Comput. 8, 2835-2843 (2012). (10.1021/ct200673a)

  96. C. Zhao, R. M. Parrish, M. D. Smith, P. J. Pellachia, C. D. Sherrill, and K. D. Shimizu, Do Deuteriums Form Stronger CH-$\pi$ Interactions?, J. Am. Chem. Soc. 134, 14306-14309 (2012). (10.1021/ja305788p)

  97. T. Körzdörfer, R. M. Parrish, J. S. Sears, C. D. Sherrill, and J. L. Brédas, On the Relationship Between Bond-Length Alternation and Many-Electron Self-Interaction Error, J. Chem. Phys. 137, 124305 (2012). (10.1063/1.4752431)

  98. T. Körzdörfer, R. M. Parrish, N. Marom, J. S. Sears, C. D. Sherrill, and J. L. Brédas, Assessment of the Performance of Tuned Range-Separated Hybrid Density Functionals in Predicting Accurate Quasiparticle Spectra, Phys. Rev. B: Condens. Matter Mater. Phys. 86, 205110 (2012). (10.1103/PhysRevB.86.205110)

  99. M. R. Kennedy, L. A. Burns, and C. D. Sherrill, Buckyplates and Buckybowls: Examining the Effects of Curvature On $\pi$-$\pi$ Interactions, J. Phys. Chem. A 116, 11920-11926 (2012). (10.1021/jp305700k)

  100. R. M. Parrish, E. G. Hohenstein, T. J. Martínez, and C. D. Sherrill, Tensor Hypercontraction. II. Least-Squares Renormalization, J. Chem. Phys. 137, 224106 (2012). (10.1063/1.4768233)

  101. E. G. Hohenstein, R. M. Parrish, C. D. Sherrill, and T. J. Martínez, Communication: Tensor Hypercontraction. III. Least-Squares Tensor Hypercontraction for the Determination of Correlated Wavefunctions, J. Chem. Phys. 137, 221101 (2012). (10.1063/1.4768241)

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

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

  104. Y. Liu, J. Rawlston, A. T. Swann, T. Takatani, C. D. Sherrill, P. J. Ludovice, and M. Weck, The Bigger, the Better: Ring-size Effects of Macrocyclic Oligomeric Co(III)-salen Catalysts, Chem. Sci. 2, 429-438 (2011). (10.1039/c0sc00517g)

  105. 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~Jr., Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein-Ligand Complexes, J. Chem. Theory Comput. 7, 790-797 (2011). (10.1021/ct100563b)

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

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

  108. E. G. Hohenstein, J. Duan, and C. D. Sherrill, Origin of the Surprising Enhancement of Electrostatic Energies by Electron-Donating Substituents in Substituted Sandwich Benzene Dimers, J. Am. Chem. Soc. 133, 13244-13247 (2011). (10.1021/ja204294q)

  109. E. G. Hohenstein, H. M. Jaeger, E. J. Carrell, G. S. Tschumper, and C. D. Sherrill, Accurate Interaction Energies for Problematic Dispersion-Bound Complexes: Homogeneous Dimers of NCCN, P$_2$, and PCCP, J. Chem. Theory Comput. 7, 2842-2851 (2011). (10.1021/ct200374m)

  110. H. M. Jaeger, H. F. Schaefer, E. G. Hohenstein, and C. D. Sherrill, Structures of Protonated Benzene Dimer and Intermolecular Interaction Decomposition via Symmetry-Adapted Perturbation Theory, Comput. Theor. Chem. 973, 47-52 (2011). (10.1016/j.comptc.2011.06.027)

  111. U. Bozkaya, J. M. Turney, Y. Yamaguchi, H. F. Schaefer, and C. D. Sherrill, Quadratically Convergent Algorithm for Orbital Optimization in the Orbital-Optimized Coupled-Cluster Doubles Method and in Orbital-Optimized Second-Order Møller-Plesset Perturbation Theory, J. Chem. Phys. 135, 104103 (2011). (10.1063/1.3631129)

  112. E. G. Hohenstein, R. M. Parrish, C. D. Sherrill, J. M. Turney, and H. F. Schaefer, Large-scale Symmetry-adapted Perturbation Theory Computations Via Density Fitting and Laplace Transformation Techniques: Investigating the Fundamental Forces of DNA-intercalator Interactions, J. Chem. Phys. 135, 174107 (2011). (10.1063/1.3656681)

  113. G. V. Gibbs, T. D. Crawford, A. F. Wallace, D. F. Cox, R. M. Parrish, E. G. Hohenstein, and C. D. Sherrill, Role of Long-Range Intermolecular Forces in the Formation of Inorganic Nanoparticle Clusters, J. Phys. Chem. A 115, 12933-12940 (2011). (10.1021/jp204044k)

  114. M. S. Marshall, L. A. Burns, and C. D. Sherrill, Basis Set Convergence of the Coupled-cluster Correction, $\delta^CCSD(T)_MP2$: Best Practices for Benchmarking Non-covalent Interactions and the Attendant Revision of the S22, NBC10, HBC6, and HSG Databases, J. Chem. Phys. 135, 194102 (2011). (10.1063/1.3659142)

  115. M. S. Marshall and C. D. Sherrill, Dispersion-Weighted Explicitly Correlated Coupled-Cluster Theory [DW-CCSD(T**)-F12], J. Chem. Theory Comput. 7, 3978-3982 (2011). (10.1021/ct200600p)

  116. A. Vazquez-Mayagoitia, C. D. Sherrill, E. Apra, and B. G. Sumpter, An Assessment of Density Functional Methods for Potential Energy Curves of Nonbonded Interactions: The XYG3 and B97-D Approximations, J. Chem. Theory Comput. 6, 727-734 (2010). (10.1021/ct900551z)

  117. Y. Geng, T. Takatani, E. G. Hohenstein, and C. D. Sherrill, Accurately Characterizing the $\pi$-$\pi$ Interaction Energies of Indole-Benzene Complexes, J. Phys. Chem. A 114, 3576-3582 (2010). (10.1021/jp9099495)

  118. C. D. Sherrill, Frontiers in Electronic Structure Theory, J. Chem. Phys. 132, 110902 (2010). (10.1063/1.3369628)

  119. C. A. Lippert, S. A. Arnstein, C. D. Sherrill, and J. D. Soper, Redox-Active Ligands Facilitate Bimetallic O$_2$ Homolysis at Five-Coordinate Oxorhenium(V) Centers, J. Am. Chem. Soc. 132, 3879-3892 (2010). (10.1021/ja910500a)

  120. T. Takatani, E. G. Hohenstein, M. Malagoli, M. S. Marshall, and C. D. Sherrill, Basis Set Consistent Revision of the S22 Test Set of Noncovalent Interaction Energies, J. Chem. Phys. 132, 144104 (2010). (10.1063/1.3378024)

  121. E. G. Hohenstein and C. D. Sherrill, Density Fitting and Cholesky Decomposition Approximations in Symmetry-adapted Perturbation Theory: Implementation and Application to Probe the Nature of $\pi$-$\pi$ Interactions in Linear Acenes, J. Chem. Phys. 132, 184111 (2010). (10.1063/1.3426316)

  122. E. G. Hohenstein and C. D. Sherrill, Density Fitting of Intramonomer Correlation Effects in Symmetry-Adapted Perturbation Theory, J. Chem. Phys. 133, 014101 (2010). (10.1063/1.3451077)

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

  124. T. Takatani, J. S. Sears, and C. D. Sherrill, Assessing the Performance of Density Functional Theory For the Electronic Structure of Metal-Salens: The M06 Suite of Functionals And the d$^4$-Metals, J. Phys. Chem. A 114, 11714-11718 (2010). (10.1021/jp1046084)

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

  126. E. G. Hohenstein and C. D. Sherrill, Effects of Heteroatoms on Aromatic $\pi$-$\pi$ Interactions: Benzene-Pyridine and Pyridine Dimer, J. Phys. Chem. A 113, 878-886 (2009). (10.1021/jp809062x)

  127. N. Madhavan, T. Takatani, C. D. Sherrill, and M. Weck, Macrocyclic Cyclooctene-supported Salen(AlCl) Catalysts for Conjugated Addition Reactions: Effect of Linker and Support-structure on Catalysis, Chem. - Eur. J. 15, 1186-1194 (2009). (10.1002/chem.200801611)

  128. L. Nyadong, E. G. Hohenstein, A. Galhena, A. L. Lane, J. Kubanek, C. D. Sherrill, and F. M. Fernández, Reactive Desorption Electrospray Ionization Mass Spectrometry (DESI-MS) of Natural Products of Marine Alga, Anal. Bioanal. Chem. 394, 245-254 (2009). (10.1007/s00216-009-2674-3)

  129. A. L. Ringer and C. D. Sherrill, Substituent Effects in Sandwich Configurations of Multiply Substituted Benzene Dimers Are Not Solely Governed By Electrostatic Control, J. Am. Chem. Soc. 131, 4574-4575 (2009). (10.1021/ja809720r)

  130. K. Venkatasubbaiah, C. S. Gill, T. Takatani, C. D. Sherrill, and C. W. Jones, A Versatile Co(bisalen) Unit for Homogeneous and Heterogeneous Cooperative Catalysis in the Hydrolytic Kinetic Resolution of Epoxides, Chem. - Eur. J. 15, 3951-3955 (2009). (10.1002/chem.200900030)

  131. T. D. Crawford and C. D. Sherrill, A Special Issue of Molecular Physics Honoring Prof. Henry F. Schaefer III, Mol. Phys. 107, 711-711 (2009). (10.1080/00268970902909382)

  132. E. R. Johnson, A. D. Becke, C. D. Sherrill, and G. A. DiLabio, Oscillations in Meta-generalized-gradient Approximation Potential Energy Surfaces for Dispersion-bound Complexes, J. Chem. Phys. 131, 034111 (2009). (10.1063/1.3177061)

  133. T. Takatani, J. S. Sears, and C. D. Sherrill, Assessing the Performance of Density Functional Theory for the Electronic Structure of Metal-Salens: The d$^6$-Metals, J. Phys. Chem. A 113, 9231-9236 (2009). (10.1021/jp903865t)

  134. C. D. Sherrill, B. G. Sumpter, M. O. Sinnokrot, M. S. Marshall, E. G. Hohenstein, R. C. Walker, and I. R. Gould, Assessment of Standard Force Field Models Against High-Quality Ab Initio Potential Curves for Prototypes of $\pi$-$\pi$, CH/$\pi$, and SH/$\pi$ Interactions, J. Comput. Chem. 30, 2187-2193 (2009). (10.1002/jcc.21226)

  135. C. D. Sherrill, T. Takatani, and E. G. Hohenstein, 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-H$_2$S, J. Phys. Chem. A 113, 10146-10159 (2009). (10.1021/jp9034375)

  136. M. S. Marshall, R. P. Steele, K. S. Thanthiriwatte, and C. D. Sherrill, Potential Energy Curves for Cation--$\pi$ Interactions: Off-Axis Configurations Are Also Attractive, J. Phys. Chem. A 113, 13628-13632 (2009). (10.1021/jp906086x)

  137. A. L. Ringer, C. D. Sherrill, R. A. King, and T. D. Crawford, Low-Lying Singlet Excited States of Isocyanogen, Int. J. Quantum Chem. 108, 1137-1140 (2008). (10.1002/qua.21586)

  138. A. L. Ringer and C. D. Sherrill, First Principles Computation of Lattice Energies of Organic Solids: The Benzene Crystal, Chem. - Eur. J. 14, 2542-2547 (2008). (10.1002/chem.200701622)

  139. T. Takatani, E. G. Hohenstein, and C. D. Sherrill, Improvement of the Coupled-Cluster Singles and Doubles Method via Scaling Same- and Opposite-Spin Components of the Double Excitation Correlation Energy, J. Chem. Phys. 128, 124111 (2008). (10.1063/1.2883974)

  140. J. S. Sears and C. D. Sherrill, Assessing the Performance of Density Functional Theory for the Electronic Structure of Metal-Salens: The 3d$^0$-Metals, J. Phys. Chem. A 112, 3466-3477 (2008). (10.1021/jp711595w)

  141. S. A. Arnstein and C. D. Sherrill, Substituent Effects in Parallel-Displaced $\pi$-$\pi$ Interactions, Phys. Chem. Chem. Phys. 10, 2646-2655 (2008). (10.1039/b718742d)

  142. L. Nyadong, E. G. Hohenstein, K. Johnson, C. D. Sherrill, M. D. Green, and F. M. Fernandez, Desorption Electrospray Ionization Reactions between Host Crown Ethers and the Influenza Neuraminidase Inhibitor Oseltamivir for the Rapid Screening of Tamiflu, Analyst 133, 1513-1522 (2008). (10.1039/b809471c)

  143. J. S. Sears and C. D. Sherrill, Assessing the Performance of Density Functional Theory for the Electronic Structure of Metal-Salens: The d$^2$-Metals, J. Phys. Chem. A 112, 6741-6752 (2008). (10.1021/jp802249n)

  144. E. G. Hohenstein, S. T. Chill, and C. D. Sherrill, Assessment of the Performance of the M05-2X and M06-2X Exchange-Correlation Functionals for Noncovalent Interactions in Biomolecules, J. Chem. Theory Comput. 4, 1996-2000 (2008). (10.1021/ct800308k)

  145. A. D. Bochevarov and C. D. Sherrill, Some Simple Results Following From Löwdin's Partitioning Techique, J. Math. Chem. 42, 59-64 (2007). (10.1007/s10910-006-9097-6)

  146. 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, PSI3: An Open-Source Ab Initio Electronic Structure Package, J. Comput. Chem. 28, 1610-1616 (2007). (10.1002/jcc.20573)

  147. B. Temelso, C. D. Sherrill, R. C. Merkle, and R. A. Freitas, Ab Initio Thermochemistry of the Hydrogenation of Hydrocarbon Radicals Using Silicon-, Germanium-, Tin-, And Lead-Substituted Methane and Isobutane, J. Phys. Chem. A 110, 8677-8688 (2007). (10.1021/jp071797k)

  148. A. L. Ringer, A. Senenko, and C. D. Sherrill, Models of S/$\pi$ Interactions in Protein Structures: Comparison of the H$_2$S-benzene Complex with PDB Data, Protein Sci. 16, 2216-2223 (2007). (10.1110/ps.073002307)

  149. P. A. Pieniazek, S. A. Arnstein, S. E. Bradforth, A. I. Krylov, and C. D. Sherrill, Benchmark Full Configuration Interaction and Equation-of-Motion Coupled-Cluster Model with Single and Double Substitutions for Ionized Systems Results for Prototypical Charge Transfer Systems: Noncovalent Ionized Dimers, J. Chem. Phys. 127, 164110 (2007). (10.1063/1.2795709)

  150. T. Takatani and C. D. Sherrill, Performance of Spin-component-scaled Møller-Plesset Theory (SCS-MP2) for Potential Energy Curves of Noncovalent Interactions, Phys. Chem. Chem. Phys. 9, 6106-6114 (2007). (10.1039/b709669k)

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

  152. A. L. Ringer, M. O. Sinnokrot, R. P. Lively, and C. D. Sherrill, The Effect of Multiple Substituents On Sandwich and T-Shaped $\pi$-$\pi$ Interactions, Chem. - Eur. J. 12, 3821-3828 (2006). (10.1002/chem.200501316)

  153. A. D. Bochevarov, B. Temelso, and C. D. Sherrill, Hybrid Correlation Models Based On Active-space Partitioning: Seeking Accurate O($N^5$) Ab Initio Methods for Bond Breaking, J. Chem. Phys. 125, 054109 (2006). (10.1063/1.2222350)

  154. Y. Shao, L. F. Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko, S. V. Levchenko, D. P. O'Neill, R. A. D. Jr., R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley, J. M. Herbert, C. Y. Lin, T. V. Voorhis, S. H. Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C. Hsu, G. Kedziora, R. Z. Khalliulin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, H. L. Woodcock, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer, J. Kong, A. I. Krylov, P. M. W. Gill, and M. Head-Gordon, Advances in Methods and Algorithms in a Modern Quantum Chemistry Program Package, Phys. Chem. Chem. Phys. 8, 3172-3191 (2006). (10.1039/b517914a)

  155. M. O. Sinnokrot and C. D. Sherrill, High-Accuracy Quantum Mechanical Studies of $\pi$-$\pi$ Interactions in Benzene Dimers, J. Phys. Chem. A 110, 10656-10668 (2006). (10.1021/jp0610416)

  156. A. L. Ringer, M. S. Figgs, M. O. Sinnokrot, and C. D. Sherrill, Aliphatic C--H/$\pi$ Interactions: Methane-Benzene, Methane-Phenol, and Methane-Indole Complexes, J. Phys. Chem. A 110, 10822-10828 (2006). (10.1021/jp062740l)

  157. B. Temelso, C. D. Sherrill, R. C. Merkle, and R. A. Freitas, High-Level Ab Initio Studies of Hydrogen Abstraction From Prototype Hydrocarbon Systems, J. Phys. Chem. A 110, 11160-11173 (2006). (10.1021/jp061821e)

  158. T. P. Tauer, M. E. Derrick, and C. D. Sherrill, Estimates of the Ab Initio Limit for Sulfur-$\pi$ Interactions: The H$_2$S-Benzene Dimer, J. Phys. Chem. A 109, 191-196 (2005). (10.1021/jp046778e)

  159. B. Temelso and C. D. Sherrill, High Accuracy Ab Initio Studies of Li$_6^+$, Li$_6^-$, and Three Isomers of Li$_6$, J. Chem. Phys. 122, 064315 (2005). (10.1063/1.1846671)

  160. M. L. Abrams and C. D. Sherrill, General-order Single- and Multi-reference Configuration Interaction and Coupled-cluster Theory: Symmetric Dissociation of Water, Chem. Phys. Lett. 404, 284-288 (2005). (10.1016/j.cplett.2005.01.101)

  161. C. D. Sherrill and P. Piecuch, The $X$ $^1\Sigma_g^+$, $B$ $^1\Delta_g$, and $B^\prime$ $^1\Sigma_g^+$ States of C$_2$: A Comparison of Renormalized Coupled-cluster and Multireference Methods with Full Configuration Interaction, J. Chem. Phys. 122, 124104 (2005). (10.1063/1.1867379)

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

  163. A. D. Bochevarov and C. D. Sherrill, Hybrid Correlation Models Based On Active-space Partitioning: Correcting Second-order Møller-Plesset Perturbation Theory For Bond-breaking Reactions, J. Chem. Phys. 122, 234110 (2005). (10.1063/1.1935508)

  164. M. L. Abrams and C. D. Sherrill, Important Configurations in Configuration Interaction And Coupled-cluster Wave Functions, Chem. Phys. Lett. 412, 121-124 (2005). (10.1016/j.cplett.2005.06.107)

  165. W. J. Sommer, K. Yu, J. S. Sears, Y. Ji, X. Zheng, R. J. Davis, C. D. Sherrill, C. W. Jones, and M. Weck, Investigations Into the Stability of Tethered Pd$^II$ Pincer Complexes During Heck Catalysis, Organometallics 24, 4351-4361 (2005). (10.1021/om048992v)

  166. T. P. Tauer and C. D. Sherrill, Beyond the Benzene Dimer: An Investigation of the Additivity Of $\pi$-$\pi$ Interactions, J. Phys. Chem. A 109, 10475-10478 (2005). (10.1021/jp0553479)

  167. M. L. Abrams and C. D. Sherrill, On the Orbital Dependence of Compact, Weight-selected Configuration Interaction and Coupled-cluster Wave Functions, Mol. Phys. 24, 3315-3320 (2005). (10.1080/00268970500302436)

  168. A. D. Bochevarov, E. F. Valeev, and C. D. Sherrill, The Electron and Nuclear Orbitals Model: Current Challenges and Future Prospects, Mol. Phys. 102, 111-123 (2004). (10.1080/00268970410001668525)

  169. B. Temelso, E. F. Valeev, and C. D. Sherrill, 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, J. Phys. Chem. A 108, 3068-3075 (2004). (10.1021/jp036933+)

  170. M. O. Sinnokrot and C. D. Sherrill, Substituent Effects in $\pi$-$\pi$ Interactions: Sandwich and T-Shaped Configurations, J. Am. Chem. Soc. 126, 7690-7697 (2004). (10.1021/ja049434a)

  171. A. D. Bochevarov and C. D. Sherrill, A General Diagrammatic Algorithm for Contraction and Subsequent Simplification of Second-Quantized Expressions, J. Chem. Phys. 121, 3374-3383 (2004). (10.1063/1.1774977)

  172. M. L. Abrams and C. D. Sherrill, Natural Orbitals As Substitutes for Optimized Orbitals In Complete Active Space Wavefunctions, Chem. Phys. Lett. 395, 227-232 (2004). (10.1016/j.cplett.2004.07.081)

  173. M. L. Abrams and C. D. Sherrill, Full Configuration Interaction Potential Energy Curves for The $X$ $^1\Sigma_g^+$, $B$ $^1\Delta_g$, and $B^\prime$ $^1\Sigma_g^+$ States of C$_2$: A Challenge for Approximate Methods, J. Chem. Phys. 121, 9211-9219 (2004). (10.1063/1.1804498)

  174. M. O. Sinnokrot and C. D. Sherrill, Highly Accurate Coupled Cluster Potential Energy Curves For Benzene Dimer: The Sandwich, T-Shaped, and Parallel-Displaced Configurations, J. Phys. Chem. A 108, 10200-10207 (2004). (10.1021/jp0469517)

  175. M. L. Abrams and C. D. Sherrill, A Comparison of Polarized Double-zeta Basis Sets and Natural Orbitals for Full Configuration Interaction Benchmarks, J. Chem. Phys. 118, 1604-1609 (2003). (10.1063/1.1532313)

  176. A. Dutta and C. D. Sherrill, Full Configuration Interaction Potential Energy Curves For Breaking Bonds to Hydrogen: An Assessment of Single-reference Correlation Methods, J. Chem. Phys. 118, 1610-1619 (2003). (10.1063/1.1531658)

  177. E. F. Valeev and C. D. Sherrill, The Diagonal Born-Oppenheimer Correction Beyond The Hartree-Fock Approximation, J. Chem. Phys. 118, 3921-3927 (2003). (10.1063/1.1540626)

  178. E. F. Valeev, W. D. Allen, R. Hernandez, C. D. Sherrill, and H. F. Schaefer, On the Accuracy Limits of Orbital Expansion Methods: Explicit Effects of $k$-functions On Atomic and Molecular Energies, J. Chem. Phys. 118, 8594-8610 (2003). (10.1063/1.1566744)

  179. J. S. Sears, C. D. Sherrill, and A. I. Krylov, A Spin-Complete Version of the Spin-Flip Approach to Bond Breaking: What Is the Impact of Obtaining Spin Eigenfunctions?, J. Chem. Phys. 118, 9084-9094 (2003). (10.1063/1.1568735)

  180. J. Cody, J. Dennison, J. Gilmore, D. G. VanDerveer, M. M. Henary, A. Gabrielli, C. D. Sherrill, Y. Zhang, C. Pan, C. Burda, and C. J. Fahrni, X-ray Structures, Photophysical Characterization, and Computational Analysis of Geometrically Constrained Copper(I)-Phenanthroline Complexes, Inorg. Chem. 42, 4918-4929 (2003). (10.1021/ic034529j)

  181. M. L. Abrams and C. D. Sherrill, An Assessment of the Accuracy of Multireference Configuration Interaction (MRCI) and Complete-Active-Space Second-Order Perturbation Theory (CASPT2) for Breaking Bonds to Hydrogen, J. Phys. Chem. A 107, 5611-5616 (2003). (10.1021/jp034669e)

  182. M. O. Sinnokrot and C. D. Sherrill, Unexpected Substituent Effects in Face-to-Face $\pi$-Stacking Interactions, J. Phys. Chem. A 107, 8377-8379 (2003). (10.1021/jp030880e)

  183. A. I. Krylov and C. D. Sherrill, Perturbative Corrections to the Equation-of-motion Spin-flip Self-consistent-field Model: Application to Bond-breaking and Equilibrium Properties of Diradicals, J. Chem. Phys. 116, 3194-3203 (2002). (10.1063/1.1445116)

  184. M. L. Abrams, E. F. Valeev, C. D. Sherrill, and T. D. Crawford, The Equilibrium Geometry, Harmonic Vibrational Frequencies, and Estimated Ab Initio Limit for the Barrier To Planarity of the Ethylene Radical Cation, J. Phys. Chem. A 106, 2671-2675 (2002). (10.1021/jp0134143)

  185. M. R. Hoffmann, C. D. Sherrill, M. L. Leininger, and H. F. Schaefer, Optimization of MCSCF Excited States Using Directions Of Negative Curvature, Chem. Phys. Lett. 355, 183-192 (2002). (10.1016/S0009-2614(02)00208-7)

  186. M. O. Sinnokrot, E. F. Valeev, and C. D. Sherrill, Estimates of the Ab Initio Limit for $\pi$-$\pi$ Interactions: The Benzene Dimer, J. Am. Chem. Soc. 124, 10887-10893 (2002). (10.1021/ja025896h)

  187. R. D. Cohen and C. D. Sherrill, The Performance of Density Functional Theory for Equilibrium Molecular Properties of Symmetry Breaking Molecules, J. Chem. Phys. 114, 8257-8269 (2001). (10.1063/1.1365419)

  188. M. O. Sinnokrot and C. D. Sherrill, Density Functional Theory Predictions of Anharmonicity And Spectroscopic Constants for Diatomic Molecules, J. Chem. Phys. 115, 2439-2448 (2001). (10.1063/1.1386412)

  189. E. F. C. Byrd, C. D. Sherrill, and M. Head-Gordon, The Theoretical Prediction of Molecular Radical Species: A Systematic Study of Equilibrium Geometries and Harmonic Vibrational Frequencies, J. Phys. Chem. A 105, 9736-9747 (2001). (10.1021/jp011132x)

  190. M. L. Leininger, C. D. Sherrill, W. D. Allen, and H. F. Schaefer, Systematic Study of Selected Diagonalization Methods For Configuration Interaction Matrices, J. Comput. Chem. 22, 1574-1589 (2001). (10.1002/jcc.1111)

  191. J. Kong, C. A. White, A. I. Krylov, D. Sherrill, R. D. Adamson, T. R. Furlani, M. S. Lee, A. M. Lee, S. R. Gwaltney, T. R. Adams, H. Daschel, W. Zhang, P. P. Korambath, C. Ochsenfeld, A. T. B. Gilbert, G. S. Kedziora, D. R. Maurice, N. Nair, Y. Shao, N. A. Besley, P. E. Maslen, J. P. Dombroski, J. Baker, E. F. C. Byrd, T. V. Voorhis, M. Oumi, S. Hirata, C. Hsu, N. Ishikawa, J. Florian, A. Warshel, B. G. Johnson, P. M. W. Gill, M. Head-Gordon, and J. A. Pople, Q-Chem 2.0: A High Performance Ab Initio Electronic Structure Program Package, J. Comp. Chem. 21, 1532-1548 (2000).

  192. J. Kong, C. A. White, A. I. Krylov, D. Sherrill, R. D. Adamson, T. R. Furlani, M. S. Lee, A. M. Lee, S. R. Gwaltney, T. R. Adams, H. Daschel, W. Zhang, P. P. Korambath, C. Ochsenfeld, A. T. B. Gilbert, G. S. Kedziora, D. R. Maurice, N. Nair, Y. Shao, N. A. Besley, P. E. Maslen, J. P. Dombroski, J. Baker, E. F. C. Byrd, T. V. Voorhis, M. Oumi, S. Hirata, C. Hsu, N. Ishikawa, J. Florian, A. Warshel, B. G. Johnson, P. M. W. Gill, M. Head-Gordon, and J. A. Pople, Q-Chem 2.0: A High Performance Ab Initio Electronic Structure Program Package, J. Comp. Chem. 21, 1532-1548 (2000).

  193. M. L. Leininger, W. D. Allen, H. F. Schaefer, and C. D. Sherrill, Is Møller-Plesset Perturbation Theory a Convergent Ab Initio Method?, J. Chem. Phys. 112, 9213-9222 (2000). (10.1063/1.481764)

  194. C. D. Sherrill, E. F. C. Byrd, and M. Head-Gordon, Complete Basis Set Extrapolations for Low-lying Triplet Electronic States of Acetylene and Vinylidene, J. Chem. Phys. 113, 1447-1454 (2000). (10.1063/1.481956)

  195. S. R. Gwaltney, C. D. Sherrill, M. Head-Gordon, and A. I. Krylov, Second Order Perturbation Corrections to Singles and Doubles Coupled-Cluster Methods: General Theory and Application to the Valence Optimized Doubles Model, J. Chem. Phys. 113, 3548-3560 (2000). (10.1063/1.1286597)

  196. A. I. Krylov, C. D. Sherrill, and M. Head-Gordon, Excited States Theory for Optimized Orbitals and Valence Optimized Orbitals Coupled-Cluster Doubles Models, J. Chem. Phys. 113, 6509-6527 (2000). (10.1063/1.1311292)

  197. T. D. Crawford, C. D. Sherrill, E. F. Valeev, J. T. Fermann, M. L. Leininger, R. A. King, S. T. Brown, C. L. Janssen, E. T. Seidl, Y. Yamaguchi, W. D. Allen, Y. Xie, G. Vacek, T. P. Hamilton, C. B. Kellogg, R. B. Remington, and H. F. Schaefer III, PSI 3.0, development version, None , None (1999).

  198. C. D. Sherrill, M. S. Lee, and M. Head-Gordon, On the Performance of Density Functional Theory for Symmetry-breaking Problems, Chem. Phys. Lett. 302, 425-430 (1999). (10.1016/S0009-2614(99)00206-7)

  199. C. D. Sherrill, A Brief Review of Elementary Quantum Chemistry, None , None (1999).

  200. C. D. Sherrill, M. L. Leininger, T. J. Van Huis, and H. F. Schaefer, Structures and Vibrational Frequencies in the Full Configuration Interaction Limit: Predictions for Four Electronic States of Methylene Using a Triple-zeta Plus Double Polarization (TZ2P) Basis, J. Chem. Phys. 108, 1040-1049 (1998). (10.1063/1.475465)

  201. M. L. Leininger, C. D. Sherrill, W. D. Allen, and H. F. Schaefer, Benchmark Configuration Interaction Spectroscopic Constants for $X$ $^1\Sigma_g^+$ C$_2$ and $X$ $^1\Sigma^+$ CN$^+$, J. Chem. Phys. 108, 6717-6721 (1998). (10.1063/1.476087)

  202. J. C. Stephens, Y. Yamaguchi, C. D. Sherrill, and H. F. Schaefer, $\tilde X$ $^3B_1$, $\tilde A$ $^1A_1$, $\tilde B$ $^1B_1$, $\tilde C$ $^1\Sigma_g^+$ Electronic States of NH$_2^+$, J. Phys. Chem. A 102, 3999-4006 (1998). (10.1021/jp980779n)

  203. T. J. Van Huis, M. L. Leininger, C. D. Sherrill, and H. F. Schaefer, Full Configuration Interaction Energies, Geometries, and Quartic Force Fields of the Nitrenium Ion, Collect. Czech. Chem. Commun. 63, 1107-1142 (1998). (10.1135/cccc19981107)

  204. C. D. Sherrill, A. I. Krylov, E. F. C. Byrd, and M. Head-Gordon, Energies and Analytic Gradients for a Coupled-Cluster Doubles Model Using Variational Brueckner Orbitals: Application To Symmetry Breaking in O$_4^+$, J. Chem. Phys. 109, 4171-4181 (1998). (10.1063/1.477023)

  205. A. I. Krylov, C. D. Sherrill, E. F. C. Byrd, and M. Head-Gordon, Size-Consistent Wave Functions for Nondynamical Correlation Energy: The Valence Active Space Optimized Orbital Coupled-Cluster Doubles Model, J. Chem. Phys. 109, 10669-10678 (1998). (10.1063/1.477764)

  206. C. D. Sherrill, T. J. Van Huis, Y. Yamaguchi, and H. F. Schaefer, Full Configuration Interaction Benchmarks for the $\tilde X$ $^3B_1$, $\tilde A$ $^1A_1$, $\tilde B$ $^1B_1$, and $\tilde C$ $^1A_1$ States of Methylene, J. Mol. Struct.: THEOCHEM 400, 139-156 (1997).

  207. R. A. King, C. D. Sherrill, and H. F. Schaefer, Molecular Geometry and Vibrational Frequencies From the CISD[TQ] Wavefunction: The Water Molecule, Spectrochim. Acta, Part A 53, 1163-1168 (1997). (10.1016/S1386-1425(97)00023-1)

  208. T. J. Van Huis, Y. Yamaguchi, C. D. Sherrill, and H. F. Schaefer, $\tilde X$ $^1A_1$, $\tilde A$ $^3B_1$, $\tilde A$ $^1B_1$, $\tilde B$ $^1A_1$ Electronic States of PH$_2^+$, J. Phys. Chem. A 101, 6955-6963 (1997). (10.1021/jp970980i)

  209. Y. Yamaguchi, T. J. Van Huis, C. D. Sherrill, and H. F. Schaefer, The $\tilde X$ $^1A_1$, $\tilde A$ $^3B_1$, $\tilde A$ $^1B_1$, and $\tilde B$ $^1A_1$ Electronic States of SiH$_2$, Theor. Chem. Acc. 97, 341-349 (1997). (10.1007/s002140050270)

  210. B. C. Hoffman, C. D. Sherrill, and H. F. Schaefer, Comparison Between Molecular Geometry and Harmonic Vibrational Frequency Predictions From CISD[TQ] and CISDTQ Wavefunctions for Hydrogen Sulfide, J. Chem. Phys. 107, 10616-10619 (1997). (10.1063/1.474176)

  211. C. D. Sherrill, The Born-Oppenheimer Approximation, None , None (1997).

  212. C. D. Sherrill, Computational Algorithms for Large-Scale Full and Multi-Reference Configuration Interaction Wavefunctions, None , None (1996).

  213. G. Vacek, C. D. Sherrill, Y. Yamaguchi, and H. F. Schaefer, The Anomalous Behavior of the Zeeman Anticrossing Spectra Of $A ^1A_u$ Acetylene, J. Chem. Phys. 104, 1774-1778 (1996). (10.1063/1.471646)

  214. C. D. Sherrill and H. F. Schaefer, Compact Variational Wave Functions Incorporating Limited Triple and Quadruple Substitutions, J. Phys. Chem. 100, 6069-6075 (1996). (10.1021/jp9527719)

  215. Y. Yamaguchi, C. D. Sherrill, and H. F. Schaefer, The $\tilde X$ $^3B_1$, $\tilde A$ $^1A_1$, $\tilde B$ $^1B_1$, and $\tilde C$ $^1A_1$ Electronic States of CH$_2$, J. Phys. Chem. 100, 7911-7918 (1996). (10.1021/jp953150i)

  216. C. D. Sherrill, G. Vacek, Y. Yamaguchi, H. F. Schaefer, J. F. Stanton, and J. Gauss, The $A$ $^1A_u$ State and $T_2$ Potential Surface of Acetylene: Implications for Triplet Perturbations in the Fluorescence Spectra of the $A$ State, J. Chem. Phys. 104, 8507-8515 (1996). (10.1063/1.471658)

  217. C. D. Sherrill, C. G. Brandow, W. D. Allen, and H. F. Schaefer, Cyclopropyne and Silacyclopropyne: A World of Difference, J. Am. Chem. Soc. 118, 7158-7163 (1996). (10.1021/ja960762n)

  218. B. C. Hoffman, C. D. Sherrill, and H. F. Schaefer, Monomethyl Gallium: Prelude to Spectroscopy, J. Mol. Struct.: THEOCHEM 370, 93-95 (1996).

  219. C. L. Janssen, E. T. Seidl, G. E. Scuseria, T. P. Hamilton, Y. Yamaguchi, R. B. Remington, Y. Xie, G. Vacek, C. D. Sherrill, T. D. Crawford, J. T. Fermann, W. D. Allen, B. R. Brooks, G. B. Fitzgerald, D. J. Fox, J. F. Gaw, N. C. Handy, W. D. Laidig, T. J. Lee, R. M. Pitzer, J. E. Rice, P. Saxe, A. C. Scheiner, and H. F. Schaefer, PSI 2.0.8, None , None (1995).

  220. C. L. Janssen, E. T. Seidl, G. E. Scuseria, T. P. Hamilton, Y. Yamaguchi, R. B. Remington, Y. Xie, G. Vacek, C. D. Sherrill, T. D. Crawford, J. T. Fermann, W. D. Allen, B. R. Brooks, G. B. Fitzgerald, D. J. Fox, J. F. Gaw, N. C. Handy, W. D. Laidig, T. J. Lee, R. M. Pitzer, J. E. Rice, P. Saxe, A. C. Scheiner, and H. F. Schaefer, psi 2.0.8, None , None (1995).

  221. C. L. Janssen, E. T. Seidl, G. E. Scuseria, T. P. Hamilton, Y. Yamaguchi, R. B. Remington, Y. Xie, G. Vacek, C. D. Sherrill, T. D. Crawford, J. T. Fermann, W. D. Allen, B. R. Brooks, G. B. Fitzgerald, D. J. Fox, J. F. Gaw, N. C. Handy, W. D. Laidig, T. J. Lee, R. M. Pitzer, J. E. Rice, P. Saxe, A. C. Scheiner, and H. F. Schaefer, psi 2.0.8, None , None (1995).

  222. C. D. Sherrill and H. F. Schaefer, 1-Silavinylidene: The First Unsaturated Silylene, J. Phys. Chem. 99, 1949-1952 (1995). (10.1021/j100007a026)

  223. M. L. Leininger, C. D. Sherrill, and H. F. Schaefer, N$_8$: A Structure Analogous to Pentalene, and Other High Energy Density Minima, J. Phys. Chem. 99, 2324-2328 (1995). (10.1021/j100008a013)

  224. C. D. Sherrill, An Introduction to Configuration Interaction Theory, None , None (1995).

  225. J. T. Fermann, C. D. Sherrill, T. D. Crawford, and H. F. Schaefer, Benchmark Studies of Electron Correlation in Six-Electron Systems, J. Chem. Phys. 100, 8132 (1994). (10.1063/1.466807)

  226. C. D. Sherrill and H. F. Schaefer, The $\tilde A$ $^1A''$ State of Isocyanogen (CNCN), J. Chem. Phys. 100, 8920-8924 (1994). (10.1063/1.466696)

  227. J. K. Lundberg, R. W. Field, C. D. Sherrill, E. T. Seidl, Y. Xie, and H. F. Schaefer, Acetylene: Synergy Between Theory and Experiment, J. Chem. Phys. 98, 8384-8391 (1993). (10.1063/1.464496)

  228. C. D. Sherrill, E. T. Seidl, and H. F. Schaefer, Closs's Diradical: Some Surprises On the Potential Energy Hypersurface, J. Phys. Chem. 96, 3712-3716 (1992). (10.1021/j100188a029)