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Journal Articles

pyVPT2: Interoperable software for anharmonic vibrational frequency calculations

Philip M. Nelson, C. David Sherrill
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 032501 (2025)
https://doi.org/10.1063/5.0251445
Published: January 2025
View article titled, <sc>pyVPT2</sc>: Interoperable software for anharmonic vibrational frequency calculations
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Journal Articles

Convergence of the many-body expansion with respect to distance cutoffs in crystals of polar molecules: Acetic acid, formamide, and imidazole

Philip M. Nelson, C. David Sherrill
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 214105 (2024)
https://doi.org/10.1063/5.0234883
Published: December 2024
View article titled, Convergence of the many-body expansion with respect to distance cutoffs in crystals of polar molecules: Acetic acid, formamide, and imidazole
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Journal Articles

QCManyBody: A flexible implementation of the many-body expansion

Lori A. Burns, C. David Sherrill, Benjamin P. Pritchard
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 152501 (2024)
https://doi.org/10.1063/5.0231843
Published: October 2024
View article titled, QCManyBody: A flexible implementation of the many-body expansion
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Journal Articles

Electrostatically embedded symmetry-adapted perturbation theory

Caroline S. Glick, Asem Alenaizan, Daniel L. Cheney, Chapin E. Cavender, C. David Sherrill
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 134112 (2024)
https://doi.org/10.1063/5.0221974
Published: October 2024
View article titled, Electrostatically embedded symmetry-adapted perturbation theory
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Journal Articles

Optimization of damping function parameters for -D3 and -D4 dispersion models for Hartree–Fock based symmetry-adapted perturbation theory

Austin M. Wallace, C. David Sherrill
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 114115 (2024)
https://doi.org/10.1063/5.0219185
Published: September 2024
View article titled, Optimization of damping function parameters for -D3 and -D4 dispersion models for Hartree–Fock based symmetry-adapted perturbation theory
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Journal Articles

Accurate and efficient open-source implementation of domain-based local pair natural orbital (DLPNO) coupled-cluster theory using a t1-transformed Hamiltonian

Andy Jiang, Zachary L. Glick, David Poole, Justin M. Turney, C. David Sherrill, Henry F. Schaefer, III
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 082502 (2024)
https://doi.org/10.1063/5.0219963
Published: August 2024
View article titled, Accurate and efficient open-source implementation of domain-based local pair natural orbital (DLPNO) coupled-cluster theory using a t<sub>1</sub>-transformed Hamiltonian
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Journal Articles

A modular, composite framework for the utilization of reduced-scaling Coulomb and exchange construction algorithms: Design and implementation

David Poole, David B. Williams-Young, Andy Jiang, Zachary L. Glick, C. David Sherrill
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 052503 (2024)
https://doi.org/10.1063/5.0216760
Published: August 2024
View article titled, A modular, composite framework for the utilization of reduced-scaling Coulomb and exchange construction algorithms: Design and implementation
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Journal Articles

Broadening access to small-molecule parameterization with the force field toolkit

Yunlin Zeng, Anna Pavlova, Philip M. Nelson, Zachary L. Glick, Lan Yang, Yui Tik Pang, Mariano Spivak, Giuseppe Licari, Emad Tajkhorshid, C. David Sherrill, James C. Gumbart
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 242501 (2024)
https://doi.org/10.1063/5.0196848
Published: June 2024
View article titled, Broadening access to small-molecule parameterization with the force field toolkit
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Journal Articles

Approximating large-basis coupled-cluster theory vibrational frequencies using focal-point approximations

Editor’s Pick
Philip M. Nelson, Zachary L. Glick, C. David Sherrill
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 094104 (2023)
https://doi.org/10.1063/5.0168608
Published: September 2023
View article titled, Approximating large-basis coupled-cluster theory vibrational frequencies using focal-point approximations
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Includes: Supplementary data
Journal Articles

A quantitative assessment of deformation energy in intermolecular interactions: How important is it?

Caroline T. Sargent, Raina Kasera, Zachary L. Glick, C. David Sherrill, Daniel L. Cheney
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 244106 (2023)
https://doi.org/10.1063/5.0155895
Published: June 2023
View article titled, A quantitative assessment of deformation energy in intermolecular interactions: How important is it?
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Includes: Supplementary data
Journal Articles

Benchmark coupled-cluster lattice energy of crystalline benzene and assessment of multi-level approximations in the many-body expansion

Carlos H. Borca, Zachary L. Glick, Derek P. Metcalf, Lori A. Burns, C. David Sherrill
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 234102 (2023)
https://doi.org/10.1063/5.0159410
Published: June 2023
View article titled, Benchmark coupled-cluster lattice energy of crystalline benzene and assessment of multi-level approximations in the many-body expansion
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Includes: Supplementary data
Journal Articles

Assessment of three-body dispersion models against coupled-cluster benchmarks for crystalline benzene, carbon dioxide, and triazine

Yi Xie, Zachary L. Glick, C. David Sherrill
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 094110 (2023)
https://doi.org/10.1063/5.0143712
Published: March 2023
View article titled, Assessment of three-body dispersion models against coupled-cluster benchmarks for crystalline benzene, carbon dioxide, and triazine
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Includes: Supplementary data
Journal Articles

2021 JCP Emerging Investigator Special Collection

Michele Ceriotti, Lasse Jensen, David E. Manolopoulos, Todd Martinez, David R. Reichman, Francesco Sciortino, C. David Sherrill, Qiang Shi, Carlos Vega, Lai-Sheng Wang, Emily A. Weiss, Xiaoyang Zhu, Jenny Stein, Tianquan Lian
Michele Ceriotti, Lasse Jensen, Todd Martinez, David R. Reichman, Francesco Sciortino, C. David Sherrill, Qiang Shi, Carlos Vega, Lai-Sheng Wang, Xiaoyang Zhu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 060401 (2023)
https://doi.org/10.1063/5.0143234
Published: February 2023
View article titled, 2021 JCP Emerging Investigator Special Collection
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Journal Articles

Benchmarking two-body contributions to crystal lattice energies and a range-dependent assessment of approximate methods

Caroline T. Sargent, Derek P. Metcalf, Zachary L. Glick, Carlos H. Borca, C. David Sherrill
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 054112 (2023)
https://doi.org/10.1063/5.0141872
Published: February 2023
View article titled, Benchmarking two-body contributions to crystal lattice energies and a range-dependent assessment of approximate methods
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Includes: Supplementary data
Journal Articles

Range-dependence of two-body intermolecular interactions and their energy components in molecular crystals

Editor’s Pick
Derek P. Metcalf, Andrew Smith, Zachary L. Glick, C. David Sherrill
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 084503 (2022)
https://doi.org/10.1063/5.0103644
Published: August 2022
View article titled, Range-dependence of two-body intermolecular interactions and their energy components in molecular crystals
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Includes: Supplementary data
Journal Articles

Implementation of symmetry-adapted perturbation theory based on density functional theory and using hybrid exchange–correlation kernels for dispersion terms

Yi Xie, Daniel G. A. Smith, C. David Sherrill
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 024801 (2022)
https://doi.org/10.1063/5.0090688
Published: July 2022
View article titled, Implementation of symmetry-adapted perturbation theory based on density functional theory and using hybrid exchange–correlation kernels for dispersion terms
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Includes: Supplementary data
Journal Articles

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

Dominic A. Sirianni, Xiao Zhu, Doree F. Sitkoff, Daniel L. Cheney, C. David Sherrill
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 194306 (2022)
https://doi.org/10.1063/5.0087302
Published: May 2022
View article titled, The influence of a solvent environment on direct non-covalent interactions between two molecules: A symmetry-adapted perturbation theory study of polarization tuning of <em>π</em>–<em>π</em> interactions by water
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Includes: Supplementary data
Journal Articles

Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs

Daniel G. A. Smith, Annabelle T. Lolinco, Zachary L. Glick, Jiyoung Lee, Asem Alenaizan, Taylor A. Barnes, Carlos H. Borca, Roberto Di Remigio, David L. Dotson, Sebastian Ehlert, Alexander G. Heide, Michael F. Herbst, Jan Hermann, Colton B. Hicks, Joshua T. Horton, Adrian G. Hurtado, Peter Kraus, Holger Kruse, Sebastian J. R. Lee, Jonathon P. Misiewicz, Levi N. Naden, Farhad Ramezanghorbani, Maximilian Scheurer, Jeffrey B. Schriber, Andrew C. Simmonett, Johannes Steinmetzer, Jeffrey R. Wagner, Logan Ward, Matthew Welborn, Doaa Altarawy, Jamshed Anwar, John D. Chodera, Andreas Dreuw, Heather J. Kulik, Fang Liu, Todd J. Martínez, Devin A. Matthews, Henry F. Schaefer, III, Jiří Šponer, Justin M. Turney, Lee-Ping Wang, Nuwan De Silva, Rollin A. King, John F. Stanton, Mark S. Gordon, Theresa L. Windus, C. David Sherrill, Lori A. Burns
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 204801 (2021)
https://doi.org/10.1063/5.0059356
Published: November 2021
View article titled, Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCE<sc>ngine</sc>): Automation and interoperability among computational chemistry programs
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Journal Articles

Chemical physics software

C. David Sherrill, David E. Manolopoulos, Todd J. Martínez, Michele Ceriotti, Angelos Michaelides
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 010401 (2021)
https://doi.org/10.1063/5.0059886
Published: July 2021
View article titled, Chemical physics software
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Journal Articles

Optimized damping parameters for empirical dispersion corrections to symmetry-adapted perturbation theory

Jeffrey B. Schriber, Dominic A. Sirianni, Daniel G. A. Smith, Lori A. Burns, Doree Sitkoff, Daniel L. Cheney, C. David Sherrill
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 234107 (2021)
https://doi.org/10.1063/5.0049745
Published: June 2021
View article titled, Optimized damping parameters for empirical dispersion corrections to symmetry-adapted perturbation theory
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Includes: Supplementary data