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Perspectives, Review Articles, and Book Chapters
  1. ``Chemical Physics Software,'' C. D. Sherrill, D. E. Manolopoulos, T. J. Martinez, M. Ceriotti, and A. Michaelides, J. Chem. Phys. 155, 010401 (2021). (doi: 10.1063/5.0059886)
  2. ``Electronic Structure Software,'' C. D. Sherrill, D. E. Manolopoulos, T. J. Martinez, and A. Michaelides, J. Chem. Phys. 153, 070401 (2020). (doi: 10.1063/5.0023185)
  3. ``Wavefunction Theory Approaches to Noncovalent Interactions,'' C. D. Sherrill, in Non-Covalent Interactions in Quantum Chemistry and Physics: Theory and Applications, edited by A. Otero de la Roza and G. A. DiLabio (Elsevier, 2017) (ISBN: 978-0128098356)
  4. ``Iterative Coupled-Cluster Methods on Graphics Processing Units,'' A. E. DePrince, J. R. Hammond, and C. D. Sherrill, Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics, edited by R. Walker and A. Goetz (Wiley, 2016) (ISBN: 978-1-118-66178-9)
  5. ``Quantum Mechanical Methods for Quantifying and Analyzing Non-Covalent Interactions and for Force-Field Development,'' C. D. Sherrill and K. M. Merz, in Many-Body Effects and Electrostatics in Biomolecules, edited by Q. Cui, M. Meuwly, and P. Ren (Pan Stanford, 2016) (ISBN: 978-9814613927)
  6. ``PSI4Education: Computational Chemistry Labs Using Free Software,'' R. C. Fortenberry, A. Ringer McDonald, T. D. Shepherd, M. Kennedy, and C. D. Sherrill, in The Promise of Chemical Education: Addressing our Students' Needs, vol. 1193 of ACS Symposium Series, edited by K. Daus and R. Rigsby (American Chemical Society, Washington, D.C., 2015), pages 75-88. (doi: 10.1021/bk-2015-1193.ch007)
  7. ``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)
  8. ``Energy Component Analysis of π Interactions,'' C. D. Sherrill, Acc. Chem. Res. 46, 1020-1028 (2013). (doi: 10.1021/ar3001124)
  9. ``Wavefunction Methods for Noncovalent Interactions,'' E. G. Hohenstein and C. D. Sherrill, WIREs Comput. Mol. Sci. 2, 304-326 (2012). (doi: 10.1002/wcms.84)
  10. ``Frontiers in Electronic Structure Theory,'' C. D. Sherrill, J. Chem. Phys. 132, 110902 (2010). (doi: 10.1063/1.3369628)
  11. ``Computations of Noncovalent π Interactions,'' C. D. Sherrill, in Reviews in Computational Chemistry, Vol. 26, edited by K. B. Lipkowitz and T. R. Cundari (Wiley, New York, 2009), pages 1-38 (PDF) (doi: 10.1002/9780470399545.ch1)
  12. ``Bond Breaking in Quantum Chemistry: A Comparison of Single- and Multi-Reference Methods,'' C. D. Sherrill, A. Dutta, M. L. Abrams, and J. S. Sears, in Electron Correlation Methodology, vol. 958 of ACS Symposium Series, edited by A. K. Wilson and K. A. Peterson (American Chemical Society, Washington, D.C., 2007), pages 75-88. (doi: 10.1021/bk-2007-0958.ch005)
  13. ``Bond Breaking in Quantum Chemistry,'' C. D. Sherrill, in Annual Reports in Computational Chemistry, Vol. 1, edited by D. Spellmeyer (Elsevier, Amsterdam, 2005), pages 45-54. (doi: 10.1016/S1574-1400(05)01004-2)
  14. ``The Configuration Interaction Method: Advances in Highly Correlated Approaches,'' C. D. Sherrill and H. F. Schaefer in Advances in Quantum Chemistry, Vol. 34, edited by P.-O. Lowdin (Academic Press, New York, 1999), pages 143-269. (doi: 10.1016/S0065-3276(08)60532-8)
Articles
  1. ``QCManyBody: A Flexible Implementation of the Many-Body Expansion,'' L. A. Burns, C. D. Sherrill, and B. P. Pritchard, J. Chem. Phys. 161, 152501 (2024) (doi: 10.1063/5.0231843)
  2. ``Electrostatically Embedded Symmetry-Adapted Perturbation Theory,'' C. S. Glick, A. Alenaizan, D. L. Cheney, C. E. Cavender, and C. D. Sherrill, J. Chem. Phys. 161, 134112 (2024) (doi: 10.1063/5.0221974)
  3. ``Optimization of Damping Function Parameters for -D3 and -D4 Dispersion Models for Hartree--Fock Based Symmetry-Adapted Perturbation Theory,'' A. M. Wallace and C. D. Sherrill, J. Chem. Phys. 161, 114115 (2024) (doi: 10.1063/5.0219185)
  4. ``Accurate and Efficient Open-Source Implementation of Doman-Based Local Pair Natural Orbital (DLPNO) Coupled-Cluster Theory Using a T1-Transformed Hamiltonian,'' A. Jiang, Z. L. Glick, D. Poole, J. M. Turney, C. D. Sherrill, and H. F. Schaefer, J. Chem. Phys. 161, 082502 (2024) (doi: 10.1063/5.0219963)
  5. ``A Physics-aware Neural Network for Protein-ligand Interactions with Quantum Chemical Accuracy,'' Z. L. Glick, D. P. Metcalf, C. S. Glick, S. A. Spronk, A. Koutsoukas, D. L. Cheney, and C. D. Sherrill, Chem. Sci. 15, 13313-13324 (2024) (doi: 10.1039/d4sc01029a)
  6. ``A Modular, Composite Framework for the Utilization of Reduced-Scaling Coulomb and Exchange Construction Algorithms: Design and Implementation,'' D. Poole, D. B. Williams-Young, A. Jiang, Z. L. Glick, and C. D. Sherrill, J. Chem. Phys. 161, 052503 (2024) (doi: 10.1063/5.0216760)
  7. ``Broadening Access to Small-Molecule Parameterization with the Force Field Toolkit,'' 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, J. Chem. Phys. 160, 242501 (2024) (doi: 10.1063/5.0196848)
  8. ``Directional ΔG Neural Network (DrΔG-Net): A Modular Neural Network Approach to Binding Free Energy Prediction,'' D. P. Metcalf, Z. L. Glick, A. Bortolato, A. Jiang, D. L. Cheney, and C. D. Sherrill, J. Chem Inf. Model. 64, 1907-1918 (2024) (doi: 10.1021/acs.jcim.3c02054)
  9. ``A Quantum Chemical Interaction Energy Dataset for Accurately Modeling Protein-Ligand Interactions,'' S. A. Spronk, Z. L. Glick, D. P. Metcalf, C. D. Sherrill, and D. L. Cheney, Sci. Data 10, 619 (2023) (doi: 10.1038/s41597-023-02443-1)
  10. ``Approximating Large-Basis Coupled-Cluster Theory Vibrational Frequencies Using Focal-Point Approximations,'' P. M. Nelson, Z. L. Glick, and C. D. Sherrill, J. Chem. Phys. 159, 094104 (2023) (doi: 10.1063/5.0168608)
  11. ``A Quantitative Assessment of Deformation Energy in Intermolecular Interactions: How Important Is It?,'' C. T. Sargent, R. Kasera, Z. L. Glick, C. D. Sherrill, and D. L. Cheney, J. Chem. Phys. 158, 244106 (2023) (doi: 10.1063/5.0155895)
  12. ``Benchmark Coupled-Cluster Lattice Energy of Crystalline Benzene and Assessment of Multi-Level Approximations in the Many-Body Expansion,'' C. H. Borca, Z. L. Glick, D. P. Metcalf, L. A. Burns, and C. D. Sherrill, J. Chem. Phys. 158, 234102 (2023) (doi: 10.1063/5.0159410)
  13. ``Assessment of Three-Body Dispersion Models Against Coupled-Cluster Benchmarks for Crystalline Benzene, Carbon Dioxide, and Triazine,'' Y. Xie, Z. L. Glick, and C. D. Sherrill, J. Chem. Phys. 158, 094110 (2023) (doi: 10.1063/5.0143712)
  14. ``Benchmarking Two-Body Contributions to Crystal Lattice Energies and a Range-Dependent Assessment of Approximate Methods,'' C. T. Sargent, D. P. Metcalf, Z. L. Glick, C. H. Borca, and C. D. Sherrill, J. Chem. Phys. 158, 054112 (2023) (doi: 10.1063/5.0141872)
  15. ``Range-Dependence of Two-Body Intermolecular Interactions and Their Energy Components in Molecular Crystals,'' D. P. Metcalf, A. Smith, Z. L. Glick, and C. D. Sherrill, J. Chem. Phys. 157, 084503 (2022) (doi: 10.1063/5.0103644)
  16. ``A Nonconjugated Radical Polymer with Stable Red Luminescence in the Solid State,'' 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, Mater. Horizons 9, 2564-2571 (2022) (doi: 10.1039/d2mh00808d)
  17. ``Implementation of Symmetry-Adapted Perturbation Theory Based On Density Functional Theory and Using Hybrid Exchange-Correlation Kernels for Dispersion Terms,'' Y. Xie, D. G. A. Smith, and C. D. Sherrill, J. Chem. Phys. 157, 024801 (2022) (doi: 10.1063/5.0090688)
  18. ``The Influence of a Solvent Environment On Direct Non-Covalent Interactions Between Two Molecules: A Symmetry-Adapted Perturbation Theory Study of Polarization Tuning of π-π Interactions by Water,'' D. A. Sirianni, X. Zhu, D. F. Sitkoff, D. L. Cheney, and C. D. Sherrill, J. Chem. Phys. 156, 194306 (2022) (doi: 10.1063/5.0087302)
  19. ``Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and Interoperability Among Computational Chemistry Programs,'' 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.-P. Wang, N. De Silva, R. A. King, J. F. Stanton, M. S. Gordon, T. L. Windus, C. D. Sherrill, and L. A. Burns, J. Chem. Phys. 155, 204801 (2021) (doi: 10.1063/5.0059356)
  20. ``Tuning DNA Supramolecular Polymers by the Addition of Small, Functionalized Nucleobase Mimics,'' C. Lachance-Brais, C. D. Hennecker, A. Alenaizan, X. Luo, V. Toader, M. Taing, C. D. Sherrill, A. K. Mittermaier, and H. F. Sleiman, J. Am. Chem. Soc. 143, 19824-19833 (2021) (doi: 10.1021/jacs.1c08972)
  21. ``Optimized Damping Parameters for Empirical Dispersion Corrections to Symmetry-Adapted Perturbation Theory,'' J. B. Schriber, D. A. Sirianni, D. G. A. Smith, L. A. Burns, D. Sitkoff, D. L. Cheney, and C. D. Sherrill, J. Chem. Phys. 154, 234107 (2021) (doi: 10.1063/5.0049745)
  22. ``Cartesian Message Passing Neural Networks for Directional Properties: Fast and Transferable Atomic Multipoles,'' Z. L. Glick, A. Koutsoukas, D. L. Cheney, and C. D. Sherrill, J. Chem. Phys. 154, 224013 (2021) (doi: 10.1063/5.0050444)
  23. ``CLIFF: A Component-Based, Machine-Learned, Intermolecular Force Field,'' J. B. Schriber, D. R. Nascimento, A. Koutsoukas, S. A. Spronk, D. L. Cheney, and C. D. Sherrill, J. Chem. Phys. 154, 184110 (2021) (doi: 10.1063/5.0042989)
  24. ``X-ray Fiber Diffraction and Computational Analyses of Stacked Hexads in Supramolecular Polymers: Insight Into Self-Assembly in Water by Prospective Prebiotic Nucleobases,'' A. Alenaizan, C. H. Borca, S. C. Karunakaran, A. K. Kendall, Stubbs. G. , G. B. Schuster, C. D. Sherrill, and N. V. Hud, J. Am. Chem. Soc. 143, 6079-6094 (2021) (doi: 10.1002/chem.202004390)
  25. ``Noncovalent Helicene Structure Between Nucleic Acids and Cyanuric Acid,'' A. Alenaizan, K. Fauche, R. Krishnamurthy, and C. D. Sherrill, Chem. Eur. J. 27, 4043 (2021) (doi: 10.1002/chem.202004390)
  26. ``Electron-Passing Neural Networks for Atomic Charge Prediction in Systems with Arbitrary Molecular Charge,'' D. P. Metcalf, A. Jiang, S. A. Spronk, D. L. Cheney, and C. D. Sherrill, J. Chem Inf. Model. 61, 115 (2021) (doi: 10.1021/acs.jcim.0c01071)
  27. ``The Proto-Nucleic Acid Builder: A Software Tool for Constructing Nucleic Acid Analogs,'' A. Alenaizan, J. L. Barnett, N. V. Hud, C. D. Sherrill, and A. S. Petrov, Nucleic Acids Res. 49, 79-89 (2021) (doi: 10.1093/nar/gkaa1159)
  28. ``Electronic Structure Software,'' C. D. Sherrill, D. E. Manolopoulos, T. J. Martínez, and A. Michaelides, J. Chem. Phys. 153, 070401 (2020) (doi: 10.1063/5.0023185)
  29. ``AP-Net: An Atomic-Pairwise Neural Network for Smooth and Transferable Interaction Potentials,'' Z. L. Glick, D. P. Metcalf, A. Koutsoukas, S. A. Spronk, D. L. Cheney, and C. D. Sherrill, J. Chem. Phys. 153, 044112 (2020) (doi: 10.1063/5.0011521)
  30. `` PSI4 1.4: Open-Source Software for High-Throughput Quantum Chemistry,'' 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. Yu. Sokolov, K. Patkowski, A. E. DePrince, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill, J. Chem. Phys. 152, 184108 (2020) (doi: 10.1063/5.0006002)
  31. ``Efficient and Automated Computation of Accurate Molecular Geometries Using Focal-point Approximations to Large-basis Coupled-cluster Theory,'' C. E. Warden, D. G. A. Smith, L. A. Burns, U. Bozkaya, and C. D. Sherrill, J. Chem. Phys. 152, 124109 (2020) (doi: 10.1063/5.0004863)
  32. ``Approaches for Machine Learning Intermolecular Interaction Energies and Application to Energy Components From Symmetry Adapted Perturbation Theory,'' D. P. Metcalf, A. Koutsoukas, S. A. Spronk, B. L. Claus, D. A. Loughney, S. R. Johnson, D. L. Cheney, and C. D. Sherrill, J. Chem. Phys. 152, 074103 (2020) (doi: 10.1063/1.5142636)
  33. ``Techniques for High-Performance Construction of Fock Matrices,'' H. Huang, C. D. Sherrill, and E. Chow, J. Chem. Phys. 152, 024122 (2020) (doi: 10.1063/1.5129452)
  34. ``CrystaLattE: Automated Computation of Lattice Energies of Organic Crystals Exploiting the Many-Body Expansion to Achieve Dual-Level Parallelism,'' C. H. Borca, B. W. Bakr, L. A. Burns, and C. D. Sherrill, J. Chem. Phys. 151, 144103 (2019) (doi: 10.1063/1.5120520)
  35. ``Python Implementation of the Restrained Electrostatic Potential Charge Model,'' A. Alenaizan, L. A. Burns, and C. D. Sherrill, Int. J. Quantum Chem. 120, e26035 (2020) (doi: 10.1002/qua.26035)
  36. ``Morphology of Organic Semiconductors Electrically Doped From Solution Using Phosphomolybdic Acid,'' T.-Y. Huang, F. A. Larrain, C. H. Borca, C. Fuentes-Hernandez, H. Yan, S. A. Schneider, W.-F. Chou, V. A. Rodriguez-Toro, H.-G. Steinrück, C. Cao, C. D. Sherrill, B. Kippelen, and M. F. Toney, Chem. Mater. 31, 6677-6683 (2019) (doi: 10.1021/acs.chemmater.9b01069)
  37. ``Intramolecular Noncovalent Interactions Facilitate Thermally Activated Delayed Fluorescence (TADF),'' X.-K. Chen, B. W. Bakr, M. Auffray, Y. Tsuchiya, C. D. Sherrill, C. Adachi, and J. L. Brédas, J. Phys. Chem. Lett. 10, 3260-3268 (2019) (doi: 10.1021/acs.jpclett.9b01220)
  38. ``Water Bridges Conduct Sequential Proton Transfer in Photosynthetic Oxygen Evolution,'' U. Brahmachari, J. F. Gonthier, C. D. Sherrill, and B. A. Barry, J. Phys. Chem. B 123, 4487-4496 (2019) (doi: 10.1021/acs.jpcb.9b01523)
  39. ``Tipping the Balance Between S-π and O-π Interactions,'' 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, J. Am. Chem. Soc. 140, 13301-13307 (2018) (doi: 10.1021/jacs.8b07617)
  40. ``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,'' B. W. Bakr and C. D. Sherrill, Phys. Chem. Chem. Phys. 20, 18241-18251 (2018) (doi: 10.1039/c8cp02029a)
  41. `` PSI4NUMPY: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development,'' 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, J. Chem. Theory Comput. 14, 3504-3511 (2018) (doi: 10.1021/acs.jctc.8b00286)
  42. ``Assessment of Density Functional Methods for Geometry Optimization of Biomolecular Van Der Waals Complexes,'' D. A. Sirianni, A. Alenaizan, D. L. Cheney, and C. D. Sherrill, J. Chem. Theory Comput. 14, 3004-3013 (2018) (doi: 10.1021/acs.jctc.8b00114)
  43. ``Understanding the Many-Body Basis Set Superposition Error: Beyond Boys and Bernardi,'' R. M. Richard, B. W. Bakr, and C. D. Sherrill, J. Chem. Theory Comput. 14, 2386-2400 (2018) (doi: 10.1021/acs.jctc.7b01232)
  44. ``Reassigning the CaH+ 1 1Σ → 2 1Σ Vibronic Transition with CaD+,'' J. Condoluci, A. T. Calvin, R. Rugango, G. Shu, C. D. Sherrill, and K. R. Brown, J. Chem. Phys. 147, 214309 (2017) (doi: 10.1063/1.5016556)
  45. ``Chloride Maintains a Protonated Internal Water Network in the Photosynthetic Oxygen Evolving Complex,'' U. Brahmachari, J. F. Gonthier, C. D. Sherrill, and B. A. Barry, J. Phys. Chem. B 121, 10327-10337 (2017) (doi: 10.1021/acs.jpcb.7b08358)
  46. ``C--H•••O Hydrogen Bonding. The Prototypical Methane-Formaldehyde System: A Critical Assessment,'' K. B. Moore, K. Sadeghian, C. D. Sherrill, C. Ochsenfeld, and H. F. Schaefer, J. Chem. Theory Comput. 13, 5379-5395 (2017) (doi: 10.1021/acs.jctc.7b00753)
  47. ``The BioFragment Database (BFDb): An Open-Data Platform for Computational Chemistry Analysis of Noncovalent Interactions,'' 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, J. Chem. Phys. 147, 161727 (2017) (doi: 10.1063/1.5001028)
  48. ``Analytic Energy Gradients for the Coupled-Cluster Singles and Doubles with Perturbative Triples Method with the Density-Fitting Approximation,'' U. Bozkaya and C. D. Sherrill, J. Chem. Phys. 147, 044104 (2017) (doi: 10.1063/1.4994918)
  49. ``Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability,'' R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett, A. E. DePrince, E. G. Hohenstein, U. Bozkaya, A. Yu. 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, J. Chem. Theory Comput. 13, 3185-3197 (2017) (doi: 10.1021/acs.jctc.7b00174)
  50. ``The Surprising Importance of Peptide Bond Contacts in Drug-Protein Interactions,'' R. M. Parrish, D. F. Sitkoff, D. L. Cheney, and C. D. Sherrill, Chem. Eur. J. 23, 7887-7890 (2017) (doi: 10.1002/chem.201701031)
  51. ``Comparison of Explicitly Correlated Methods for Computing High-Accuracy Benchmark Energies for Noncovalent Interactions,'' D. A. Sirianni, L. A. Burns, and C. D. Sherrill, J. Chem. Theory Comput. 13, 86-99 (2017) (doi: 10.1021/acs.jctc.6b00797)
  52. ``Density-Fitted Open-Shell Symmetry-Adapted Perturbation Theory and Application to π-Stacking in Benzene Dimer Cation and Ionized DNA Base Pair Steps,'' J. F. Gonthier and C. D. Sherrill, J. Chem. Phys. 145, 134106 (2016) (doi: 10.1063/1.4963385)
  53. ``Revised Damping Parameters for the D3 Dispersion Correction to Density Functional Theory,'' D. G. A. Smith, L. A. Burns, K. Patkowski, and C. D. Sherrill, J. Phys. Chem. Lett. 7, 2197-2203 (2016) (doi: 10.1021/acs.jpclett.6b00780)
  54. ``Analytic Energy Gradients for the Coupled-Cluster Singles and Doubles Method with the Density-Fitting Approximation,'' U. Bozkaya and C. D. Sherrill, J. Chem. Phys. 144, 174103 (2016) (doi: 10.1063/1.4948318)
  55. ``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,'' B. W. Bakr and C. D. Sherrill, Phys. Chem. Chem. Phys. 18, 10297-10308 (2016) (doi: 10.1039/c5cp07281f)
  56. ``Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules IV: Electron-Propagator Methods,'' O. Dolgounitcheva, M. Diaz-Tinoco, V. G. Zakrzewski, R. M. Richard, N. Marom, C. D. Sherrill, and J. V. Ortiz, J. Chem. Theory Comput. 12, 627-637 (2016) (doi: 10.1021/acs.jctc.5b00872)
  57. ``Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules I. Reference Data at the CCSD(T) Complete Basis Set Limit,'' R. M. Richard, M. S. Marshall, O. Dolgounitcheva, J. V. Ortiz, J. Brédas, N. Marom, and C. D. Sherrill, J. Chem. Theory Comput. 12, 595-604 (2016) (doi: 10.1021/acs.jctc.5b00875)
  58. ``Competition Between π-π and C-H/π Interactions: A Comparison of the Structural and Electronic Properties of Alkoxy-Substituted 1,8-Bis((propyloxyphenyl)ethynyl)naphthalenes,'' B. E. Carson, T. M. Parker, E. G. Hohenstein, G. L. Brizius, W. Komorner, R. A. King, D. M. Collard, and C. D. Sherrill, Chem. Eur. J. 21, 19168-19175 (2015) (doi: 10.0112/chem.201502363)
  59. ``Assessment of Empirical Models Versus High-Acuracy Ab Initio Methods for Nucleobase Stacking: Evaluating the Importance of Charge Penetration,'' T. M. Parker and C. D. Sherrill, J. Chem. Theory Comput. 11, 4197-4202 (2015) (doi: 10.1021/acs.jctc.5b00588)
  60. ``Communication: Practical Intramolecular Symmetry Adapted Perturbation Theory via Hartree-Fock Embedding,'' R. M. Parrish, J. F. Gonthier, C. Corminboeuf, and C. D. Sherrill, J. Chem. Phys. 143, 051103 (2015) (doi: 10.1063/1.4927575)
  61. ``Rubrene: The Interplay Between Intramolecular and Intermolecular Interactions Determines the Planarization of Its Tetracene Core in the Solid State,'' C. Sutton, M. S. Marshall, C. D. Sherrill, C. Risko, and J. L. Brédas, J. Am. Chem. Soc. 137, 8775-8782 (2015) (doi: 10.1021/jacs.5b04066)
  62. ``Co(III) Complexes of Tetradentate X3L Type Ligands: Synthesis, Electronic Structure, and Reactivity,'' Y. Feng, L. A. Burns, L. Lee, C. D. Sherrill, C. W. Jones, and C. Murdock, Inorg. Chim. Acta 430, 30-35 (2015) (doi: 10.1016/j.ica.2015.01.036)
  63. ``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)
  64. ``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)
  65. ``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)
  66. ``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)
  67. ``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)
  68. ``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)
  69. ``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. C. Flick, D. Kosenkov, E. G. Hohenstein, C. D. Sherrill, and L. V. Slipchenko, J. Chem. Theory Comput. 10, 4759-4760 (2014) (doi: 10.1021/ct500658b)
  70. ``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)
  71. ``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)
  72. ``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)
  73. ``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)
  74. ``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)
  75. ``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)
  76. ``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)
  77. ``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)
  78. ``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)
  79. ``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)
  80. ``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)
  81. ``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)
  82. ``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)
  83. ``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)
  84. ``Orbital-Optimized Coupled-Electron Pair Theory and Its Analytic Gradients: Accurate Equilibrium Geometries, Harmonic Vibrational Frequencies, and Hydrogen Transfer Reactions,'' U. Bozkaya and C. D. Sherrill, J. Chem. Phys. 139, 054104 (2013) (doi: 10.1063/1.4816628)
  85. ``Accuracy and Efficiency of Coupled-Cluster Theory Using Density Fitting/Cholesky Decomposition, Frozen Natural Orbitals, and a T1-Transformed Hamiltonian,'' A. E. DePrince and C. D. Sherrill, J. Chem. Theory Comput. 9, 2687-2696 (2013) (doi: 10.1021/ct400250u)
  86. ``Discrete Variable Representation in Electronic Structure Theory: Quadrature Grids for Least-Squares Tensor Hypercontraction,'' R. M. Parrish, E. G. Hohenstein, T. J. Martínez, and C. D. Sherrill, J. Chem. Phys. 138, 194107 (2013) (doi: 10.1063/1.4802773)
  87. ``Analytic Energy Gradients for the Orbital-Optimized Second-Order Møller-Plesset Perturbation Theory,'' U. Bozkaya and C. D. Sherrill, J. Chem. Phys. 138, 184103 (2013) (doi: 10.1063/1.4803662)
  88. ``Energy Component Analysis of π Interactions,'' C. D. Sherrill, Acc. Chem. Res. 46, 1020-1028 (2013) (doi: 10.1021/ar3001124)
  89. ``Quantum-Mechanical Analysis of the Energetic Contributions to π Stacking in Nucleic Acids Versus Rise, Twist, and Slide,'' T. M. Parker, E. G. Hohenstein, R. M. Parrish, N. V. Hud, and C. D. Sherrill, J. Am. Chem. Soc. 135, 1306-1316 (2013) (doi: 10.1021/ja3063309)
  90. ``Accurate Noncovalent Interaction Energies Using Truncated Basis Sets Based On Frozen Natural Orbitals,'' A. E. DePrince and C. D. Sherrill, J. Chem. Theory Comput. 9, 293-299 (2013) (doi: 10.1021/ct300780u)
  91. ``Energetics of Zinc-Mediated Interactions in the Allosteric Pathways of Metal Sensor Proteins,'' D. K. Chakravorty, T. M. Parker, A. J. Guerra, C. D. Sherrill, D. P. Giedroc, and K. M. Merz Jr., J. Am. Chem. Soc. 135, 30-33 (2013) (doi: 10.1021/ja309170g)
  92. ``Communication: Tensor Hypercontraction. III. Least-Squares Tensor Hypercontraction for the Determination of Correlated Wavefunctions,'' E. G. Hohenstein, R. M. Parrish, C. D. Sherrill, and T. J. Martínez, J. Chem. Phys. 137, 221101 (2012) (doi: 10.1063/1.4768241)
  93. ``Tensor Hypercontraction. II. Least-Squares Renormalization,'' R. M. Parrish, E. G. Hohenstein, T. J. Martínez, and C. D. Sherrill, J. Chem. Phys. 137, 224106 (2012) (doi: 10.1063/1.4768233)
  94. ``Buckyplates and Buckybowls: Examining the Effects of Curvature On π-π Interactions,'' M. R. Kennedy, L. A. Burns, and C. D. Sherrill, J. Phys. Chem. A 116, 11920-11926 (2012) (doi: 10.1021/jp305700k)
  95. ``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)
  96. ``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)
  97. ``Do Deuteriums Form Stronger CH-π Interactions?,'' C. Zhao, R. M. Parrish, M. D. Smith, P. J. Pellachia, C. D. Sherrill, and K. D. Shimizu, J. Am. Chem. Soc. 134, 14306-14309 (2012) (doi: 10.1021/ja305788p)
  98. ``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. C. Flick, D. Kosenkov, E. G. Hohenstein, C. D. Sherrill, and L. V. Slipchenko, J. Chem. Theory Comput. 8, 2835-2843 (2012) (doi: 10.1021/ct200673a)
  99. ``PSI4: An Open-Source Ab Initio Electronic Structure Program,'' 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, WIREs Comput. Mol. Sci. 2, 556-565 (2012) (doi: 10.1002/wcms.93)
  100. ``Isotopic Ratios in Titan's Methane: Measurements and Modeling,'' 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, Astrophys. J. 749, 159 (2012) (doi: 10.1088/0004-637X/749/2/159)
  101. ``Wavefunction Methods for Noncovalent Interactions,'' E. G. Hohenstein and C. D. Sherrill, WIREs Comput. Mol. Sci. 2, 304-326 (2012) (doi: 10.1002/wcms.84)
  102. ``Dispersion-Weighted Explicitly Correlated Coupled-Cluster Theory [DW-CCSD(T**)-F12],'' M. S. Marshall and C. D. Sherrill, J. Chem. Theory Comput. 7, 3978-3982 (2011) (doi: 10.1021/ct200600p)
  103. ``Basis Set Convergence of the Coupled-cluster Correction, δCCSD(T)MP2: Best Practices for Benchmarking Non-covalent Interactions and the Attendant Revision of the S22, NBC10, HBC6, and HSG Databases,'' M. S. Marshall, L. A. Burns, and C. D. Sherrill, J. Chem. Phys. 135, 194102 (2011) (doi: 10.1063/1.3659142)
  104. ``Role of Long-Range Intermolecular Forces in the Formation of Inorganic Nanoparticle Clusters,'' G. V. Gibbs, T. D. Crawford, A. F. Wallace, D. F. Cox, R. M. Parrish, E. G. Hohenstein, and C. D. Sherrill, J. Phys. Chem. A 115, 12933-12940 (2011) (doi: 10.1021/jp204044k)
  105. ``Large-scale Symmetry-adapted Perturbation Theory Computations Via Density Fitting and Laplace Transformation Techniques: Investigating the Fundamental Forces of DNA-intercalator Interactions,'' E. G. Hohenstein, R. M. Parrish, C. D. Sherrill, J. M. Turney, and H. F. Schaefer, J. Chem. Phys. 135, 174107 (2011) (doi: 10.1063/1.3656681)
  106. ``Quadratically Convergent Algorithm for Orbital Optimization in the Orbital-Optimized Coupled-Cluster Doubles Method and in Orbital-Optimized Second-Order Møller-Plesset Perturbation Theory,'' U. Bozkaya, J. M. Turney, Y. Yamaguchi, H. F. Schaefer, and C. D. Sherrill, J. Chem. Phys. 135, 104103 (2011) (doi: 10.1063/1.3631129)
  107. ``Structures of Protonated Benzene Dimer and Intermolecular Interaction Decomposition via Symmetry-Adapted Perturbation Theory,'' H. M. Jaeger, H. F. Schaefer, E. G. Hohenstein, and C. D. Sherrill, Comput. Theor. Chem. 973, 47-52 (2011) (doi: 10.1016/j.comptc.2011.06.027)
  108. ``Accurate Interaction Energies for Problematic Dispersion-Bound Complexes: Homogeneous Dimers of NCCN, P2, and PCCP,'' E. G. Hohenstein, H. M. Jaeger, E. J. Carrell, G. S. Tschumper, and C. D. Sherrill, J. Chem. Theory Comput. 7, 2842-2851 (2011) (doi: 10.1021/ct200374m)
  109. ``Origin of the Surprising Enhancement of Electrostatic Energies by Electron-Donating Substituents in Substituted Sandwich Benzene Dimers,'' E. G. Hohenstein, J. Duan, and C. D. Sherrill, J. Am. Chem. Soc. 133, 13244-13247 (2011) (doi: 10.1021/ja204294q)
  110. ``Challenges of Laser-cooling Molecular Ions,'' J. H. V. Nguyen, C. R. Viteri, E. G. Hohenstein, C. D. Sherrill, K. R. Brown, and B. Odom, New J. Phys. 13, 063023 (2011) (doi: 10.1088/1367-2630/13/6/063023)
  111. ``The Energy Computation Paradox and Ab Initio Protein Folding,'' J. C. Faver, M. L. Benson, X. He, B. P. Roberts, B. Wang, M. S. Marshall, C. D. Sherrill, and K. M. Merz Jr., PLoS ONE 6, e18868 (2011) (doi: 10.1371/journal.pone.0018868)
  112. ``Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein-Ligand Complexes,'' 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., J. Chem. Theory Comput. 7, 790-797 (2011) (doi: 10.1021/ct100563b)
  113. ``The Bigger, the Better: Ring-size Effects of Macrocyclic Oligomeric Co(III)-salen Catalysts,'' Y. Liu, J. Rawlston, A. T. Swann, T. Takatani, C. D. Sherrill, P. J. Ludovice, and M. Weck, Chem. Sci. 2, 429-438 (2011) (doi: 10.1039/c0sc00517g)
  114. ``Density-Functional Approaches to Noncovalent Interactions: A Comparison of Dispersion Corrections (DFT-D), Exchange-Hole Dipole Moment (XDM) Theory, and Specialized Functionals,'' L. A. Burns, Á. Vázquez-Mayagoitia, B. G. Sumpter, and C. D. Sherrill, J. Chem. Phys. 134, 084107 (2011) (doi: 10.1063/1.3545971)
  115. ``Assessment of the Performance of DFT and DFT-D Methods for Describing Distance Dependence of Hydrogen-Bonded Interactions,'' K. S. Thanthiriwatte, E. G. Hohenstein, L. A. Burns, and C. D. Sherrill, J. Chem. Theory Comput. 7, 88-96 (2011) (doi: 10.1021/ct100469b)
  116. ``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)
  117. ``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)
  118. ``Efficient Evaluation of Triple Excitations in Symmetry-Adapted Perturbation Theory via Second-Order Møller-Plesset Perturbation Theory Natural Orbitals,'' E. G. Hohenstein and C. D. Sherrill, J. Chem. Phys. 133, 104107 (2010) (doi: 10.1063/1.3479400)
  119. ``Density Fitting of Intramonomer Correlation Effects in Symmetry-Adapted Perturbation Theory,'' E. G. Hohenstein and C. D. Sherrill, J. Chem. Phys. 133, 014101 (2010) (doi: 10.1063/1.3451077)
  120. ``Density Fitting and Cholesky Decomposition Approximations in Symmetry-adapted Perturbation Theory: Implementation and Application to Probe the Nature of π-π Interactions in Linear Acenes,'' E. G. Hohenstein and C. D. Sherrill, J. Chem. Phys. 132, 184111 (2010) (doi: 10.1063/1.3426316)
  121. ``Basis Set Consistent Revision of the S22 Test Set of Noncovalent Interaction Energies,'' T. Takatani, E. G. Hohenstein, M. Malagoli, M. S. Marshall, and C. D. Sherrill, J. Chem. Phys. 132, 144104 (2010) (doi: 10.1063/1.3378024)
  122. ``Redox-Active Ligands Facilitate Bimetallic O2 Homolysis at Five-Coordinate Oxorhenium(V) Centers,'' C. A. Lippert, S. A. Arnstein, C. D. Sherrill, and J. D. Soper, J. Am. Chem. Soc. 132, 3879-3892 (2010) (doi: 10.1021/ja910500a)
  123. ``Frontiers in Electronic Structure Theory,'' C. D. Sherrill, J. Chem. Phys. 132, 110902 (2010) (doi: 10.1063/1.3369628)
  124. ``Accurately Characterizing the π-π Interaction Energies of Indole-Benzene Complexes,'' Y. Geng, T. Takatani, E. G. Hohenstein, and C. D. Sherrill, J. Phys. Chem. A 114, 3576-3582 (2010) (doi: 10.1021/jp9099495)
  125. ``An Assessment of Density Functional Methods for Potential Energy Curves of Nonbonded Interactions: The XYG3 and B97-D Approximations,'' A. Vazquez-Mayagoitia, C. D. Sherrill, E. Apra, and B. G. Sumpter, J. Chem. Theory Comput. 6, 727-734 (2010) (doi: 10.1021/ct900551z)
  126. ``Potential Energy Curves for Cation--π Interactions: Off-Axis Configurations Are Also Attractive,'' M. S. Marshall, R. P. Steele, K. S. Thanthiriwatte, and C. D. Sherrill, J. Phys. Chem. A 113, 13628-13632 (2009) (doi: 10.1021/jp906086x)
  127. ``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-H2S,'' C. D. Sherrill, T. Takatani, and E. G. Hohenstein, J. Phys. Chem. A 113, 10146-10159 (2009) (doi: 10.1021/jp9034375)
  128. ``Assessment of Standard Force Field Models Against High-Quality Ab Initio Potential Curves for Prototypes of π-π, CH/π, and SH/π Interactions,'' C. D. Sherrill, B. G. Sumpter, M. O. Sinnokrot, M. S. Marshall, E. G. Hohenstein, R. C. Walker, and I. R. Gould, J. Comput. Chem. 30, 2187-2193 (2009) (doi: 10.1002/jcc.21226)
  129. ``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)
  130. ``Oscillations in Meta-generalized-gradient Approximation Potential Energy Surfaces for Dispersion-bound Complexes,'' E. R. Johnson, A. D. Becke, C. D. Sherrill, and G. A. DiLabio, J. Chem. Phys. 131, 034111 (2009) (doi: 10.1063/1.3177061)
  131. ``A Special Issue of Molecular Physics Honoring Prof. Henry F. Schaefer III,'' T. D. Crawford and C. D. Sherrill, Mol. Phys. 107, 711-711 (2009) (doi: 10.1080/00268970902909382)
  132. ``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, and C. W. Jones, Chem. Eur. J. 15, 3951-3955 (2009) (doi: 10.1002/chem.200900030)
  133. ``Substituent Effects in Sandwich Configurations of Multiply Substituted Benzene Dimers Are Not Solely Governed By Electrostatic Control,'' A. L. Ringer and C. D. Sherrill, J. Am. Chem. Soc. 131, 4574-4575 (2009) (doi: 10.1021/ja809720r)
  134. ``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. 394, 245-254 (2009) (doi: 10.1007/s00216-009-2674-3)
  135. ``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. 15, 1186-1194 (2009) (doi: 10.1002/chem.200801611)
  136. ``Effects of Heteroatoms On Aromatic π-π Interactions: Benzene-Pyridine and Pyridine Dimer,'' E. G. Hohenstein and C. D. Sherrill, J. Phys. Chem. A 113, 878-886 (2009) (doi: 10.1021/jp809062x)
  137. ``Assessment of the Performance of the M05-2X and M06-2X Exchange-Correlation Functionals for Noncovalent Interactions in Biomolecules,'' E. G. Hohenstein, S. T. Chill, and C. D. Sherrill, J. Chem. Theory Comput. 4, 1996-2000 (2008) (doi: 10.1021/ct800308k)
  138. ``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)
  139. ``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 133, 1513-1522 (2008) (doi: 10.1039/b809471c)
  140. ``Substituent Effects in Parallel-Displaced π-π Interactions,'' S. A. Arnstein and C. D. Sherrill, Phys. Chem. Chem. Phys. 10, 2646-2655 (2008) (doi: 10.1039/b718742d)
  141. ``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)
  142. ``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. 128, 124111 (2008) (doi: 10.1063/1.2883974)
  143. ``First Principles Computation of Lattice Energies of Organic Solids: The Benzene Crystal,'' A. L. Ringer and C. D. Sherrill, Chem. Eur. J. 14, 2542-2547 (2008) (doi: 10.1002/chem.200701622)
  144. ``Low-Lying Singlet Excited States of Isocyanogen,'' A. L. Ringer, C. D. Sherrill, R. A. King, and T. D. Crawford, Int. J. Quantum Chem. 108, 1137-1140 (2008) (doi: 10.1002/qua.21586)
  145. ``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. 9, 6106-6114 (2007) (doi: 10.1039/b709669k)
  146. ``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,'' P. A. Pieniazek, S. A. Arnstein, S. E. Bradforth, A. I. Krylov, and C. D. Sherrill, J. Chem. Phys. 127, 164110 (2007) (doi: 10.1063/1.2795709)
  147. ``Models of S/π Interactions in Protein Structures: Comparison of the H2S-benzene Complex with PDB Data,'' A. L. Ringer, A. Senenko, and C. D. Sherrill, Protein Sci. 16, 2216-2223 (2007) (doi: 10.1110/ps.073002307)
  148. ``Ab Initio Thermochemistry of the Hydrogenation of Hydrocarbon Radicals Using Silicon-, Germanium-, Tin-, And Lead-Substituted Methane and Isobutane,'' B. Temelso, C. D. Sherrill, R. C. Merkle, and R. A. Freitas, J. Phys. Chem. A 110, 8677-8688 (2007) (doi: 10.1021/jp071797k)
  149. ``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. 28, 1610-1616 (2007) (doi: 10.1002/jcc.20573)
  150. ``Some Simple Results Following From Löwdin's Partitioning Techique,'' A. D. Bochevarov and C. D. Sherrill, J. Math. Chem. 42, 59-64 (2007) (doi: 10.1007/s10910-006-9097-6)
  151. ``High-Level Ab Initio Studies of Hydrogen Abstraction From Prototype Hydrocarbon Systems,'' B. Temelso, C. D. Sherrill, R. C. Merkle, and R. A. Freitas, J. Phys. Chem. A 110, 11160-11173 (2006) (doi: 10.1021/jp061821e)
  152. ``Aliphatic C--H/π Interactions: Methane-Benzene, Methane-Phenol, and Methane-Indole Complexes,'' A. L. Ringer, M. S. Figgs, M. O. Sinnokrot, and C. D. Sherrill, J. Phys. Chem. A 110, 10822-10828 (2006) (doi: 10.1021/jp062740l)
  153. ``High-Accuracy Quantum Mechanical Studies of π-π Interactions in Benzene Dimers,'' M. O. Sinnokrot and C. D. Sherrill, J. Phys. Chem. A 110, 10656-10668 (2006) (doi: 10.1021/jp0610416)
  154. ``Advances in Methods and Algorithms in a Modern Quantum Chemistry Program Package,'' 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. DiStasio 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.-P. 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, Phys. Chem. Chem. Phys. 8, 3172-3191 (2006) (doi: 10.1039/b517914a)
  155. ``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. 125, 054109 (2006) (doi: 10.1063/1.2222350)
  156. ``The Effect of Multiple Substituents On Sandwich and T-Shaped π-π Interactions,'' A. L. Ringer, M. O. Sinnokrot, R. P. Lively, and C. D. Sherrill, Chem. Eur. J. 12, 3821-3828 (2006) (doi: 10.1002/chem.200501316)
  157. ``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)
  158. ``On the Orbital Dependence of Compact, Weight-selected Configuration Interaction and Coupled-cluster Wave Functions,'' M. L. Abrams and C. D. Sherrill, Mol. Phys. 24, 3315-3320 (2005) (doi: 10.1080/00268970500302436)
  159. ``Beyond the Benzene Dimer: An Investigation of the Additivity Of π-π Interactions,'' T. P. Tauer and C. D. Sherrill, J. Phys. Chem. A 109, 10475-10478 (2005) (doi: 10.1021/jp0553479)
  160. ``Investigations Into the Stability of Tethered PdII 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)
  161. ``Important Configurations in Configuration Interaction And Coupled-cluster Wave Functions,'' M. L. Abrams and C. D. Sherrill, Chem. Phys. Lett. 412, 121-124 (2005) (doi: 10.1016/j.cplett.2005.06.107)
  162. ``Hybrid Correlation Models Based On Active-space Partitioning: Correcting Second-order Møller-Plesset Perturbation Theory For Bond-breaking Reactions,'' A. D. Bochevarov and C. D. Sherrill, J. Chem. Phys. 122, 234110 (2005) (doi: 10.1063/1.1935508)
  163. ``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)
  164. ``The X 1Σg+, B 1Δg, and B′ 1Σg+ States of C2: A Comparison of Renormalized Coupled-cluster and Multireference Methods with Full Configuration Interaction,'' C. D. Sherrill and P. Piecuch, J. Chem. Phys. 122, 124104 (2005) (doi: 10.1063/1.1867379)
  165. ``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. 404, 284-288 (2005) (doi: 10.1016/j.cplett.2005.01.101)
  166. ``High Accuracy Ab Initio Studies of Li6+, Li6-, and Three Isomers of Li6,'' B. Temelso and C. D. Sherrill, J. Chem. Phys. 122, 064315 (2005) (doi: 10.1063/1.1846671)
  167. ``Estimates of the Ab Initio Limit for Sulfur-π Interactions: The H2S-Benzene Dimer,'' T. P. Tauer, M. E. Derrick, and C. D. Sherrill, J. Phys. Chem. A 109, 191-196 (2005) (doi: 10.1021/jp046778e)
  168. ``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 108, 10200-10207 (2004) (doi: 10.1021/jp0469517)
  169. ``Full Configuration Interaction Potential Energy Curves for The X 1Σg+, B 1Δg, and B′ 1Σg+ States of C2: A Challenge for Approximate Methods,'' M. L. Abrams and C. D. Sherrill, J. Chem. Phys. 121, 9211-9219 (2004) (doi: 10.1063/1.1804498)
  170. ``Natural Orbitals As Substitutes for Optimized Orbitals In Complete Active Space Wavefunctions,'' M. L. Abrams and C. D. Sherrill, Chem. Phys. Lett. 395, 227-232 (2004) (doi: 10.1016/j.cplett.2004.07.081)
  171. ``A General Diagrammatic Algorithm for Contraction and Subsequent Simplification of Second-Quantized Expressions,'' A. D. Bochevarov and C. D. Sherrill, J. Chem. Phys. 121, 3374-3383 (2004) (doi: 10.1063/1.1774977)
  172. ``Substituent Effects in π-π Interactions: Sandwich and T-Shaped Configurations,'' M. O. Sinnokrot and C. D. Sherrill, J. Am. Chem. Soc. 126, 7690-7697 (2004) (doi: 10.1021/ja049434a)
  173. ``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 108, 3068-3075 (2004) (doi: 10.1021/jp036933+)
  174. ``The Electron and Nuclear Orbitals Model: Current Challenges and Future Prospects,'' A. D. Bochevarov, E. F. Valeev, and C. D. Sherrill, Mol. Phys. 102, 111-123 (2004) (doi: 10.1080/00268970410001668525)
  175. ``Unexpected Substituent Effects in Face-to-Face π-Stacking Interactions,'' M. O. Sinnokrot and C. D. Sherrill, J. Phys. Chem. A 107, 8377-8379 (2003) (doi: 10.1021/jp030880e)
  176. ``An Assessment of the Accuracy of Multireference 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 107, 5611-5616 (2003) (doi: 10.1021/jp034669e)
  177. ``X-ray Structures, Photophysical Characterization, and Computational Analysis of Geometrically Constrained Copper(I)-Phenanthroline Complexes,'' J. Cody, J. Dennison, J. Gilmore, D. G. VanDerveer, M. M. Henary, A. Gabrielli, C. D. Sherrill, Y. Zhang, C.-P. Pan, C. Burda, and C. J. Fahrni, Inorg. Chem. 42, 4918-4929 (2003) (doi: 10.1021/ic034529j)
  178. ``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)
  179. ``On the Accuracy Limits of Orbital Expansion Methods: Explicit Effects of K-functions On Atomic and Molecular Energies,'' E. F. Valeev, W. D. Allen, R. Hernandez, C. D. Sherrill, and H. F. Schaefer, J. Chem. Phys. 118, 8594-8610 (2003) (doi: 10.1063/1.1566744)
  180. ``The Diagonal Born-Oppenheimer Correction Beyond The Hartree-Fock Approximation,'' E. F. Valeev and C. D. Sherrill, J. Chem. Phys. 118, 3921-3927 (2003) (doi: 10.1063/1.1540626)
  181. ``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. 118, 1610-1619 (2003) (doi: 10.1063/1.1531658)
  182. ``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. 118, 1604-1609 (2003) (doi: 10.1063/1.1532313)
  183. ``Estimates of the Ab Initio Limit for π-π Interactions: The Benzene Dimer,'' M. O. Sinnokrot, E. F. Valeev, and C. D. Sherrill, J. Am. Chem. Soc. 124, 10887-10893 (2002) (doi: 10.1021/ja025896h)
  184. ``Optimization of MCSCF Excited States Using Directions Of Negative Curvature,'' M. R. Hoffmann, C. D. Sherrill, M. L. Leininger, and H. F. Schaefer, Chem. Phys. Lett. 355, 183-192 (2002) (doi: 10.1016/S0009-2614(02)00208-7)
  185. ``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 106, 2671-2675 (2002) (doi: 10.1021/jp0134143)
  186. ``Perturbative Corrections to the Equation-of-motion Spin-flip Self-consistent-field Model: Application to Bond-breaking and Equilibrium Properties of Diradicals,'' A. I. Krylov and C. D. Sherrill, J. Chem. Phys. 116, 3194-3203 (2002) (doi: 10.1063/1.1445116)
  187. ``Systematic Study of Selected Diagonalization Methods For Configuration Interaction Matrices,'' M. L. Leininger, C. D. Sherrill, W. D. Allen, and H. F. Schaefer, J. Comput. Chem. 22, 1574-1589 (2001) (doi: 10.1002/jcc.1111)
  188. ``The Theoretical Prediction of Molecular Radical Species: A Systematic Study of Equilibrium Geometries and Harmonic Vibrational Frequencies,'' E. F. C. Byrd, C. D. Sherrill, and M. Head-Gordon, J. Phys. Chem. A 105, 9736-9747 (2001) (doi: 10.1021/jp011132x)
  189. ``Density Functional Theory Predictions of Anharmonicity And Spectroscopic Constants for Diatomic Molecules,'' M. O. Sinnokrot and C. D. Sherrill, J. Chem. Phys. 115, 2439-2448 (2001) (doi: 10.1063/1.1386412)
  190. ``The Performance of Density Functional Theory for Equilibrium Molecular Properties of Symmetry Breaking Molecules,'' R. D. Cohen and C. D. Sherrill, J. Chem. Phys. 114, 8257-8269 (2001) (doi: 10.1063/1.1365419)
  191. ``Q-Chem 2.0: A High Performance Ab Initio Electronic Structure Program Package,'' J. Kong, C. A. White, A. I. Krylov, C. 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. Dombrowski, J. Baker, E. F. C. Byrd, Voorhis. T. Van, M. Oumi, S. Hirata, C.-P. Hsu, N. Ishikawa, J. Florian, A. Warshel, B. G. Johnson, P. M. W. Gill, M. Head-Gordon, and J. A. Pople, J. Comput. Chem. 21, 1532-1548 (2000) (doi: 10.1002/1096-987X(200012)21:16<1532::AID-JCC10>3.0.CO;2-W)
  192. ``Excited States Theory for Optimized Orbitals and Valence Optimized Orbitals Coupled-Cluster Doubles Models,'' A. I. Krylov, C. D. Sherrill, and M. Head-Gordon, J. Chem. Phys. 113, 6509-6527 (2000) (doi: 10.1063/1.1311292)
  193. ``Second Order Perturbation Corrections to Singles and Doubles Coupled-Cluster Methods: General Theory and Application to the Valence Optimized Doubles Model,'' S. R. Gwaltney, C. D. Sherrill, M. Head-Gordon, and A. I. Krylov, J. Chem. Phys. 113, 3548-3560 (2000) (doi: 10.1063/1.1286597)
  194. ``Complete Basis Set Extrapolations for Low-lying Triplet Electronic States of Acetylene and Vinylidene,'' C. D. Sherrill, E. F. C. Byrd, and M. Head-Gordon, J. Chem. Phys. 113, 1447-1454 (2000) (doi: 10.1063/1.481956)
  195. ``Is Møller-Plesset Perturbation Theory a Convergent Ab Initio Method?,'' M. L. Leininger, W. D. Allen, H. F. Schaefer, and C. D. Sherrill, J. Chem. Phys. 112, 9213-9222 (2000) (doi: 10.1063/1.481764)
  196. ``On the Performance of Density Functional Theory for Symmetry-breaking Problems,'' C. D. Sherrill, M. S. Lee, and M. Head-Gordon, Chem. Phys. Lett. 302, 425-430 (1999) (doi: 10.1016/S0009-2614(99)00206-7)
  197. ``Size-Consistent Wave Functions for Nondynamical Correlation Energy: The Valence Active Space Optimized Orbital Coupled-Cluster Doubles Model,'' A. I. Krylov, C. D. Sherrill, E. F. C. Byrd, and M. Head-Gordon, J. Chem. Phys. 109, 10669-10678 (1998) (doi: 10.1063/1.477764)
  198. ``Energies and Analytic Gradients for a Coupled-Cluster Doubles Model Using Variational Brueckner Orbitals: Application To Symmetry Breaking in O4+,'' C. D. Sherrill, A. I. Krylov, E. F. C. Byrd, and M. Head-Gordon, J. Chem. Phys. 109, 4171-4181 (1998) (doi: 10.1063/1.477023)
  199. ``Full Configuration Interaction Energies, Geometries, and Quartic Force Fields of the Nitrenium Ion,'' Huis. T. J. Van, M. L. Leininger, C. D. Sherrill, and H. F. Schaefer, Collect. Czech. Chem. Commun. 63, 1107-1142 (1998) (doi: 10.1135/cccc19981107)
  200. `` X 3B1, A 1A1, B 1B1, C 1Σg+ Electronic States of NH2+,'' J. C. Stephens, Y. Yamaguchi, C. D. Sherrill, and H. F. Schaefer, J. Phys. Chem. A 102, 3999-4006 (1998) (doi: 10.1021/jp980779n)
  201. ``Benchmark Configuration Interaction Spectroscopic Constants for X 1Σg+ C2 and X 1Σ+ CN+,'' M. L. Leininger, C. D. Sherrill, W. D. Allen, and H. F. Schaefer, J. Chem. Phys. 108, 6717-6721 (1998) (doi: 10.1063/1.476087)
  202. ``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,'' C. D. Sherrill, M. L. Leininger, Huis. T. J. Van, and H. F. Schaefer, J. Chem. Phys. 108, 1040-1049 (1998) (doi: 10.1063/1.475465)
  203. ``Comparison Between Molecular Geometry and Harmonic Vibrational Frequency Predictions From CISD[TQ] and CISDTQ Wavefunctions for Hydrogen Sulfide,'' B. C. Hoffman, C. D. Sherrill, and H. F. Schaefer, J. Chem. Phys. 107, 10616-10619 (1997) (doi: 10.1063/1.474176)
  204. ``The X 1A1, A 3B1, A 1B1, and B 1A1 Electronic States of SiH2,'' Y. Yamaguchi, Huis. T. J. Van, C. D. Sherrill, and H. F. Schaefer, Theor. Chem. Acc. 97, 341-349 (1997) (doi: 10.1007/s002140050270)
  205. `` X 1A1, A 3B1, A 1B1, B 1A1 Electronic States of PH2+,'' Huis. T. J. Van, Y. Yamaguchi, C. D. Sherrill, and H. F. Schaefer, J. Phys. Chem. A 101, 6955-6963 (1997) (doi: 10.1021/jp970980i)
  206. ``Molecular Geometry and Vibrational Frequencies From the CISD[TQ] Wavefunction: The Water Molecule,'' R. A. King, C. D. Sherrill, and H. F. Schaefer, Spectrochim. Acta, Part A 53, 1163-1168 (1997) (doi: 10.1016/S1386-1425(97)00023-1)
  207. ``Full Configuration Interaction Benchmarks for the X 3B1, A 1A1, B 1B1, and C 1A1 States of Methylene,'' C. D. Sherrill, Huis. T. J. Van, Y. Yamaguchi, and H. F. Schaefer, J. Mol. Struct. THEOCHEM 400, 139-156 (1997)
  208. ``Monomethyl Gallium: Prelude to Spectroscopy,'' B. C. Hoffman, C. D. Sherrill, and H. F. Schaefer, J. Mol. Struct. THEOCHEM 370, 93-95 (1996)
  209. ``Cyclopropyne and Silacyclopropyne: A World of Difference,'' C. D. Sherrill, C. G. Brandow, W. D. Allen, and H. F. Schaefer, J. Am. Chem. Soc. 118, 7158-7163 (1996) (doi: 10.1021/ja960762n)
  210. ``The A 1Au State and T2 Potential Surface of Acetylene: Implications for Triplet Perturbations in the Fluorescence Spectra of the A State,'' C. D. Sherrill, G. Vacek, Y. Yamaguchi, H. F. Schaefer, J. F. Stanton, and J. Gauss, J. Chem. Phys. 104, 8507-8515 (1996) (doi: 10.1063/1.471658)
  211. ``The X 3B1, A 1A1, B 1B1, and C 1A1 Electronic States of CH2,'' Y. Yamaguchi, C. D. Sherrill, and H. F. Schaefer, J. Phys. Chem. 100, 7911-7918 (1996) (doi: 10.1021/jp953150i)
  212. ``Compact Variational Wave Functions Incorporating Limited Triple and Quadruple Substitutions,'' C. D. Sherrill and H. F. Schaefer, J. Phys. Chem. 100, 6069-6075 (1996) (doi: 10.1021/jp9527719)
  213. ``The Anomalous Behavior of the Zeeman Anticrossing Spectra Of A 1Au Acetylene,'' G. Vacek, C. D. Sherrill, Y. Yamaguchi, and H. F. Schaefer, J. Chem. Phys. 104, 1774-1778 (1996) (doi: 10.1063/1.471646)
  214. ``N8: A Structure Analogous to Pentalene, and Other High Energy Density Minima,'' M. L. Leininger, C. D. Sherrill, and H. F. Schaefer, J. Phys. Chem. 99, 2324-2328 (1995) (doi: 10.1021/j100008a013)
  215. ``1-Silavinylidene: The First Unsaturated Silylene,'' C. D. Sherrill and H. F. Schaefer, J. Phys. Chem. 99, 1949-1952 (1995) (doi: 10.1021/j100007a026)
  216. ``The A 1A'' State of Isocyanogen (CNCN),'' C. D. Sherrill and H. F. Schaefer, J. Chem. Phys. 100, 8920-8924 (1994) (doi: 10.1063/1.466696)
  217. ``Benchmark Studies of Electron Correlation in Six-Electron Systems,'' J. T. Fermann, C. D. Sherrill, T. D. Crawford, and H. F. Schaefer, J. Chem. Phys. 100, 8132 (1994) (doi: 10.1063/1.466807)
  218. ``Acetylene: Synergy Between Theory and Experiment,'' J. K. Lundberg, R. W. Field, C. D. Sherrill, E. T. Seidl, Y. Xie, and H. F. Schaefer, J. Chem. Phys. 98, 8384-8391 (1993) (doi: 10.1063/1.464496)
  219. ``Closs's Diradical: Some Surprises On the Potential Energy Hypersurface,'' C. D. Sherrill, E. T. Seidl, and H. F. Schaefer, J. Phys. Chem. 96, 3712-3716 (1992) (doi: 10.1021/j100188a029)
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