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Journal Articles

The significance of fluctuating charges for molecular polarizability and dispersion coefficients

YingXing Cheng, Toon Verstraelen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 094111 (2023)
https://doi.org/10.1063/5.0163842
Published: September 2023
View article titled, The significance of fluctuating charges for molecular polarizability and dispersion coefficients
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Includes: Supplementary data
Journal Articles

MBX: A many-body energy and force calculator for data-driven many-body simulations

Marc Riera, Christopher Knight, Ethan F. Bull-Vulpe, Xuanyu Zhu, Henry Agnew, Daniel G. A. Smith, Andrew C. Simmonett, Francesco Paesani
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 054802 (2023)
https://doi.org/10.1063/5.0156036
Published: August 2023
View article titled, MBX: A many-body energy and force calculator for data-driven many-body simulations
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Includes: Supplementary data
Journal Articles

Sum-frequency generation at interfaces: A Fresnel story. III. Origin of pseudo-resonant processes in centrosymmetric bulks

Bertrand Busson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 034707 (2023)
https://doi.org/10.1063/5.0151004
Published: July 2023
View article titled, Sum-frequency generation at interfaces: A Fresnel story. III. Origin of pseudo-resonant processes in centrosymmetric bulks
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Journal Articles

Many-body dispersion in model systems and the sensitivity of self-consistent screening

Kyle R. Bryenton, Erin R. Johnson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 204110 (2023)
https://doi.org/10.1063/5.0142465
Published: May 2023
View article titled, Many-body dispersion in model systems and the sensitivity of self-consistent screening
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Journal Articles

Development of NOTCH, an all-electron, beyond-NDDO semiempirical method: Application to diatomic molecules

Zikuan Wang, Frank Neese
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 184102 (2023)
https://doi.org/10.1063/5.0141686
Published: May 2023
View article titled, Development of NOTCH, an all-electron, beyond-NDDO semiempirical method: Application to diatomic molecules
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Includes: Supplementary data
Journal Articles

Long-range interactions of aromatic molecules with alkali-metal and alkaline-earth-metal atoms

Leonid Shirkov, Michał Tomza
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 094109 (2023)
https://doi.org/10.1063/5.0135929
Published: March 2023
View article titled, Long-range interactions of aromatic molecules with alkali-metal and alkaline-earth-metal atoms
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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

Electronic structure theory on modeling short-range noncovalent interactions between amino acids

Corentin Villot, Ka Un Lao
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 094301 (2023)
https://doi.org/10.1063/5.0138032
Published: March 2023
View article titled, Electronic structure theory on modeling short-range noncovalent interactions between amino acids
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Includes: Supplementary data
Journal Articles

Dispersion and orientation patterns in nanorod-infused polymer melts

Navid Afrasiabian, Venkat Balasubramanian, Colin Denniston
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 054902 (2023)
https://doi.org/10.1063/5.0122174
Published: February 2023
View article titled, Dispersion and orientation patterns in nanorod-infused polymer melts
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Journal Articles

Parametrized quantum-mechanical approaches combined with the fragment molecular orbital method

Dmitri G. Fedorov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 231001 (2022)
https://doi.org/10.1063/5.0131256
Published: December 2022
View article titled, Parametrized quantum-mechanical approaches combined with the fragment molecular orbital method
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Journal Articles

A new framework for frequency-dependent polarizable force fields

YingXing Cheng, Toon Verstraelen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 124106 (2022)
https://doi.org/10.1063/5.0115151
Published: September 2022
View article titled, A new framework for frequency-dependent polarizable force fields
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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

Gaussian approximation of dispersion potentials for efficient featurization and machine-learning predictions of metal–organic frameworks

Sihoon Choi, David S. Sholl, Andrew J. Medford
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 214108 (2022)
https://doi.org/10.1063/5.0091405
Published: June 2022
View article titled, Gaussian approximation of dispersion potentials for efficient featurization and machine-learning predictions of metal–organic frameworks
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Includes: Supplementary data
Journal Articles

Polaritonic quantization in nonlocal polar materials

Christopher R. Gubbin, Simone De Liberato
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 024111 (2022)
https://doi.org/10.1063/5.0076234
Published: January 2022
View article titled, Polaritonic quantization in nonlocal polar materials
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Journal Articles

Experimental requirements for entangled two-photon spectroscopy

Stefan Lerch, André Stefanov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 064201 (2021)
https://doi.org/10.1063/5.0050657
Published: August 2021
View article titled, Experimental requirements for entangled two-photon spectroscopy
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Journal Articles

Simplified tuning of long-range corrected density functionals for use in symmetry-adapted perturbation theory

Montgomery Gray, John M. Herbert
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 034103 (2021)
https://doi.org/10.1063/5.0059364
Published: July 2021
View article titled, Simplified tuning of long-range corrected density functionals for use in symmetry-adapted perturbation theory
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Includes: Supplementary data
Journal Articles

Binding of noble gas atoms by superhalogens

Hong Fang, Deepika Deepika, Puru Jena
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 014304 (2021)
https://doi.org/10.1063/5.0054621
Published: July 2021
View article titled, Binding of noble gas atoms by superhalogens
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Includes: Supplementary data
Journal Articles

Requirements for an accurate dispersion-corrected density functional

Alastair J. A. Price, Kyle R. Bryenton, Erin R. Johnson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 230902 (2021)
https://doi.org/10.1063/5.0050993
Published: June 2021
View article titled, Requirements for an accurate dispersion-corrected density functional
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Journal Articles

The discovery of the depletion force

Kazue Kurihara, Brian Vincent
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 220401 (2021)
https://doi.org/10.1063/5.0052306
Published: June 2021
View article titled, The discovery of the depletion force
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Journal Articles

Dataset of noncovalent intermolecular interaction energy curves for 24 small high-spin open-shell dimers

Katarzyna Madajczyk, Piotr S. Żuchowski, Filip Brzȩk, Łukasz Rajchel, Dariusz Kȩdziera, Marcin Modrzejewski, Michał Hapka
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 134106 (2021)
https://doi.org/10.1063/5.0043793
Published: April 2021
View article titled, Dataset of noncovalent intermolecular interaction energy curves for 24 small high-spin open-shell dimers
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Includes: Supplementary data