• BS Chemistry and Mathematics, Washington College
• PhD Chemistry, Georgia Tech

     Implementation and Application of Density Fitted Symmetry-Adapted Perturbation Theory

`` 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)

``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)

``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)

``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)

``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)

``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)

``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)

``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)

``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)

``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)

``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)

``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)

``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)

``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)

``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)

``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)

``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)

``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)

``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)

``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)

``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)

``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)

``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)

``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)

``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)

``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)

``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)

``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)

``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)

``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)

``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)

``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)

``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)

``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)