69. “TeraChem: A graphical processing unit-accelerated electronic structure package for large-scale ab initio molecular dynamics,” S. Seritan, C. Bannwarth, B. S. Fales, E. G. Hohenstein, C. M. Isborn, S. I. L. Kokkila Schumacher, X. Li, F. Liu, N. Luehr, J. W. Snyder, C. Song, A. V. Titov, I. S. Ufimtsev, L.-P. Wang, and T. J. Martínez, WIREs Comput Mol Sci. 11, e1494 (2021) [link]
68. “Nonadiabatic Dynamics Simulation of the Wavelength-Dependent Photochemistry of Azobenzene Excited to the nπ* and ππ* Excited States,” J. K. Yu, C. Bannwarth, R. Liang, E. G. Hohenstein, and T. J. Martínez, J. Am. Chem. Soc. 142, 20680 (2020) [link]
67. “Ab Initio Nonadiabatic Molecular Dynamics with Hole–Hole Tamm–Dancoff Approximated Density Functional Theory,” J. K. Yu, C. Bannwarth, E. G. Hohenstein, and T. J. Martínez, J. Chem. Theory Comput. 16, 5499 (2020) [link]
66. “Hole–hole Tamm–Dancoff-approximated density functional theory: A highly efficient electronic structure method incorporating dynamic and static correlation,” C. Bannwarth, J. K. Yu, E. G. Hohenstein, and T. J. Martínez, J. Chem. Phys. 153, 024110 (2020) [link]
65. “Strong, Nonresonant Radiation Enhances Cis–Trans Photoisomerization of Stilbene in Solution,” J. L. van den Berg, K. I. Neumann, J. A. Harrison, H. Weir, E. G. Hohenstein, T. J. Martínez, and R. N. Zare, J. Phys. Chem. A, 124, 5999 (2020) [link]
64. “TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units,” S. Seritan, C. Bannwarth, B. S. Fales, E. G. Hohenstein, S. I. L. Kokkila Schumacher, N. Luehr, J. W. Snyder, C. Song, A. V. Titov, I. S. Ufimtsev, and T. J. Martínez, J. Chem. Phys. 152, 224110 (2020) [link]
63. “Performance of Coupled-Cluster Singles and Doubles on Modern Stream Processing Architectures,” B. S. Fales, E. R. Curtis, K. G. Johnson, D. Lahana, S. Seritan, Y. Wang, H. Weir, T. J. Martínez and E. G. Hohenstein, J. Chem. Theory Comput. 16, 4021 (2020) [link]
62. “Nonadiabatic Dynamics of Photoexcited cis-Stilbene Using Ab Initio Multiple Spawning,” H. Weir, M. Williams, R. M. Parrish, E. G. Hohenstein and T. J. Martínez, J. Phys. Chem. B 124, 5476 (2020) [link]
61. “PSI4 1.4: Open-source software for high-throughput quantum chemistry,” D. G. A. Smith et al., J. Chem. Phys. 152, 184108 (2020) [link]
60. “Rank reduced coupled cluster theory. II. Equation-of-motion coupled-cluster singles and doubles,” E. G. Hohenstein, Y. Zhao, R. M. Parrish, and T. J. Martínez, J. Chem. Phys. 151, 164121 (2019) [link]
59. “Quantum Computation of Electronic Transitions Using a Variational Quantum Eigensolver,” R.M. Parrish, E.G. Hohenstein, P.L. McMahon and T.J. Martínez, Phys. Rev. Lett. 122, 230401 (2019) [link]
58. “Rank reduced coupled cluster theory. I. Ground state energies and wavefunctions,” R.M. Parrish, Y. Zhao, E.G. Hohenstein, and T.J. Martínez, J. Chem. Phys. 150, 164118 (2019) [link]
57. “Nature-Derived Sodium-Ion Battery: Mechanistic Insights into Na-Ion Coordination within Sustainable Molecular Cathode Materials,” M. Miroshnikov, K. Kato, G. Babu, N. K. Thangavel, K. Mahankali, E. G. Hohenstein, H. Wang, S. Satapathy, K. P. Divya, H. Asare, L. M. R. Arava, P. M. Ajayan, and G. John, ACS Appl. Energy Mater. 2, 8596 (2019) [link]
56. “Stereoisomer specific reaction of hexabromocyclododecane with reduced sulfur species in aqueous solutions,” X. Zhang, J.H. Wilson, A.J. Lawson, E.G. Hohenstein, and U. Jans, Chemosphere 226, 238 (2019) [link]
55. "Effect of Nonplanarity on Excited-State Proton Transfer and Internal Conversion in Salicylideneaniline," S. Pijeau, D. Foster, and E.G. Hohenstein, J. Phys. Chem. A. 122, 5555 (2018) [link]
54. "Nonadiabatic Ab Initio Molecular Dynamics with the Floating Occupation Molecular Orbital-Complete Active Space Configuration Interaction Method," Daniel Hollas, Lukáš Šištík, Edward G. Hohenstein, Todd J. Martínez, and Petr Slavíček, J. Chem. Theory Comput. 14, 339 (2018) [link]
53. "Complete active space configuration interaction from state-averaged configuration interaction singles natural orbitals: Analytic first derivatives and derivative coupling vectors," B.S. Fales, Y. Shu, B.G. Levine, and E.G. Hohenstein, J. Chem. Phys. 147, 094104 (2017) [link]
52. "Excited-State Dynamics of a Benzotriazole Photostabilizer: 2-(2'-Hydroxy-5'-methylphenyl)benzotriazole," S. Pijeau, D. Foster, and E.G. Hohenstein, J. Phys. Chem. A. 121, 6377 (2017) [link]
51. "Robust and Efficient Spin Purification for Determinantal Configuration Interaction," B.S. Fales, E.G. Hohenstein, and B.G. Levine, J. Chem. Theory Comput. 13, 4162 (2017) [link]
50. "Excited-State Dynamics of 2-(2'-Hydroxyphenyl)Benzothiazole: Ultrafast Proton Transfer and Internal Conversion," S. Pijeau, D. Foster, and E.G. Hohenstein, J. Phys. Chem. A. 121, 4595 (2017) [link]
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 (2017) [link]
48. "Atomistic non-adiabatic dynamics of the LH2 complex with a GPU-accelerated ab initio exciton model," A. Sisto, C. Stross, M. W. van der Kamp, M. O’Connor, S. McIntosh-Smith, G. T. Johnson, E. G. Hohenstein, F. R. Manby, D.R. Glowacki, and T. J. Martínez, Phys. Chem. Chem. Phys. 19, 14924 (2017) [link]
47. "A Direct-Compatible Formulation of the Coupled Perturbed Complete Active Space Self-Consistent Field Equations on Graphical Processing Units," J. W. Snyder, B. S. Fales, E. G. Hohenstein, B. G. Levine, and T. J. Martínez, J. Chem. Phys. 146, 174113 (2017) [link]
46. "Improved Complete Active Space Configuration Interaction Energies with a Simple Correction from Density Functional Theory," S. Pijeau and E.G. Hohenstein, J. Chem. Theory Comput. 13, 1130 (2017) [link]
45. "Comment on "Positive semidefinite tensor factorizations of the two-electron integral matrix for low-scaling ab initio electronic structure," [J. Chem. Phys. 143, 064103 (2015)] R. M. Parrish, E. G. Hohenstein, and T. J. Martínez, J. Chem. Phys. 145, 027101 (2016) [link]
44. "Analytic Formulation of Derivative Coupling Vectors for Complete Active Space Configuration Interaction Wavefunctions with Floating Occupation Molecular Orbitals," E. G. Hohenstein, J. Chem. Phys. 145, 174110 (2016) [link]
43. "“Balancing” the Block Davidson–Liu Algorithm,” R. M. Parrish, E. G. Hohenstein, and T. J. Martínez, J. Chem. Theory Comput. 12, 3003 (2016) [link]
42. "Mechanism for the Enhanced Excited-State Lewis Acidity of Methyl Viologen," E. G. Hohenstein, J. Am. Chem. Soc. 138, 1868 (2016) [link]
41. "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 (2015) [link]
40. "An Atomic Orbital-Based Formulation of Analytical Gradients and Nonadiabatic Coupling Vector Elements for the State-Averaged Complete Active Space Self-Consistent Field Method on Graphical Processing Units," J. W. Snyder, E. G. Hohenstein, N. Luehr, and T. J. Martínez, J. Chem. Phys. 143, 154107 (2015) [link]
39. "Analytic first derivatives of floating occupation molecular orbital-complete active space configuration interaction on graphical processing units," E. G. Hohenstein, M. E. F. Bouduban, C. Song, N. Luehr, I. S. Ufimtsev, and T. J. Martínez, J. Chem. Phys. 143, 014111 (2015) [link]
38. "Tensor Hypercontraction Second-Order Møller–Plesset Perturbation Theory: Grid Optimization and Reaction Energies," S. I. L. Kokkila Schumacher, E. G. Hohenstein, R. M. Parrish, L.-P. Wang, and T. J. Martínez, J. Chem. Theory Comput. 11, 3042 (2015) [link]
37. “An Atomic Orbital-Based Formulation of the Complete Active Space Self-Consistent Field Method on Graphical Processing Units,” E. G. Hohenstein, N. Luehr, I. S. Ufimtsev, and T. J. Martínez, J. Chem. Phys. 142, 224103 (2015) [link]
36. “Determination of Hydrogen Bond Structure in Water versus Aprotic Environments To Test the Relationship Between Length and Stability," P. A. Sigala, E. A. Ruben, C. W. Liu, P. M. B. Piccoli, E. G. Hohenstein, T. J. Martínez, A. J. Schultz, D. Herschlag, J. Am. Chem. Soc. 137, 5730 (2015) [link]
35. “Configuration Interaction Singles Natural Orbitals: An Orbital Basis for an Efficient and Size Intensive Multireference Description of Electronic Excited States,” Y. Shu, E. G. Hohenstein, and B. G. Levine, J. Chem. Phys. 142, 024102 (2015) [link]
34. “Advances in Molecular Quantum Chemistry Contained in the Q-Chem 4 Program Package,” Y. Shao et al., Mol. Phys. 113, 184 (2015) [link]
33. “Rotational State Analysis of AlH+ by Two-Photon Dissociation,” C. M. Seck, E. G. Hohenstein, C.-Y. Lien, P. R. Stollenwerk, and B. C. Odom, J. Mol. Spectrosc. 300, 108 (2014) [link]
32. “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) [link]
31. “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) [link]
30. “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) [link]
29. “Tensor Hypercontraction Equation-of-Motion Second-Order Approximate Coupled Cluster: Electronic Excitation Energies in O(N4) Time,” E. G. Hohenstein, S. I. L. Kokkila, R. M. Parrish, and T. J. Martínez, J. Phys. Chem. B 117, 12972 (2013) [link]
28. “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) [link]
27. “Quartic Scaling Second-Order Approximate Coupled Cluster Singles and Doubles via Tensor Hypercontraction: THC-CC2,” E. G. Hohenstein, S. I. L. Kokkila, R. M. Parrish, and T. J. Martínez, J. Chem. Phys. 138, 124111 (2013) [link]
26. “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 (2013) [link]
25. “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) [link]
24. “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) [link]
23. “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 (2012) [link]
22. “Tensor Hypercontraction Density Fitting. I. Quartic Scaling Second- and Third-Order Møller-Plesset Perturbation Theory,” E. G. Hohenstein, R. M. Parrish, and T. J. Martínez, J. Chem. Phys. 137, 044103 (2012) [link]
21. “PSI4: An Open-Source Ab Initio Electronic Structure Program,” J. M. Turney, A. C. Simmonett, R. M. Parrish, E. G. Hohenstein, F. 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 (2012) [link]
20. “Wavefunction Methods for Noncovalent Interactions,” E. G. Hohenstein and C. D. Sherrill, WIREs Comput. Mol. Sci. 2, 304 (2012) [link]
19. “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 (2011) [link]
18. “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) [link]
17. “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 (2011) [link]
16. “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 (2011) [link]
15. “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 (2011) [link]
14. “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) [link]
13. “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 (2011) [link]
12. “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) [link]
11. “Density Fitting of Intramonomer Correlation Effects in Symmetry-Adapted Perturbation Theory,” E. G. Hohenstein and C. D. Sherrill, J. Chem. Phys. 133, 014101 (2010) [link]
10. “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) [link]
9. “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) [link]
8. “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 (2010) [link]
7. “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 (2009) [link]
6. “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 (2009) [link]
5. “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. Fernandez, Anal. Bioanal. Chem. 394, 245 (2009) [link]
4. “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 (2009) [link]
3. “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 (2008) [link]
2. “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 (2008) [link]
1. “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) [link]