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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

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

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

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

Journal Articles

Kohn–Sham fragment energy decomposition analysis

Tommaso Giovannini

J. Chem. Phys. 161, 104110 (2024)

https://doi.org/10.1063/5.0216596

Published: September 2024

View article titled, Kohn–Sham fragment energy decomposition analysis

Journal Articles

Assessing the domain-based local pair natural orbital (DLPNO) approximation for non-covalent interactions in sizable supramolecular complexes

Montgomery Gray, John M. Herbert

J. Chem. Phys. 161, 054114 (2024)

https://doi.org/10.1063/5.0206533

Published: August 2024

View article titled, Assessing the domain-based local pair natural orbital (DLPNO) approximation for non-covalent interactions in sizable supramolecular complexes

Journal Articles

A remarkably simple dispersion damping scheme and the DH24 double hybrid density functional

Axel D. Becke

J. Chem. Phys. 160, 204118 (2024)

https://doi.org/10.1063/5.0207682

Published: May 2024

View article titled, A remarkably simple dispersion damping scheme and the DH24 double hybrid density functional

Includes: Supplementary data

Journal Articles

Ab initio dispersion potentials based on physics-based functional forms with machine learning

Corentin Villot, Ka Un Lao

J. Chem. Phys. 160, 184103 (2024)

https://doi.org/10.1063/5.0204064

Published: May 2024

View article titled, <em>Ab initio</em> dispersion potentials based on physics-based functional forms with machine learning

Includes: Supplementary data

Journal Articles

Unveiling the underappreciated: The bonding features of C–H⋯S–S interactions observed from rotational spectroscopy

Wenqi Lv, Yugao Xu, Tingting Yang, Liuting Wang, Jinxi Huang, Haiying Huang, Gang Feng

J. Chem. Phys. 160, 134302 (2024)

https://doi.org/10.1063/5.0200788

Published: April 2024

View article titled, Unveiling the underappreciated: The bonding features of C–H⋯S–S interactions observed from rotational spectroscopy

Includes: Supplementary data

Journal Articles

Second quantization-based symmetry-adapted perturbation theory: Generalizing exchange beyond single electron pair approximation

Bartosz Tyrcha, Filip Brzęk, Piotr S. Żuchowski

J. Chem. Phys. 160, 044118 (2024)

https://doi.org/10.1063/5.0184750

Published: January 2024

View article titled, Second quantization-based symmetry-adapted perturbation theory: Generalizing exchange beyond single electron pair approximation

Includes: Supplementary data

Journal Articles

The significance of fluctuating charges for molecular polarizability and dispersion coefficients

YingXing Cheng, Toon Verstraelen

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

Includes: Supplementary data

Journal Articles

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

Bertrand Busson

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

Journal Articles

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

Kyle R. Bryenton, Erin R. Johnson

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

Journal Articles

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

Zikuan Wang, Frank Neese

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

Includes: Supplementary data

Journal Articles

A double-hybrid density functional based on good local physics with outstanding performance on the GMTKN55 database

Axel D. Becke, Golokesh Santra, Jan M. L. Martin

J. Chem. Phys. 158, 151103 (2023)

https://doi.org/10.1063/5.0141238

Published: April 2023

View article titled, A double-hybrid density functional based on good local physics with outstanding performance on the GMTKN55 database

Includes: Supplementary data

Journal Articles

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

Leonid Shirkov, Michał Tomza

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

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

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

Includes: Supplementary data

Journal Articles

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

Corentin Villot, Ka Un Lao

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

Includes: Supplementary data

Journal Articles

Dispersion and orientation patterns in nanorod-infused polymer melts

Navid Afrasiabian, Venkat Balasubramanian, Colin Denniston

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

Journal Articles

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

Dmitri G. Fedorov

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

Journal Articles

A new framework for frequency-dependent polarizable force fields

YingXing Cheng, Toon Verstraelen

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

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

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

Includes: Supplementary data

NARROW

Topics

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

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

Kohn–Sham fragment energy decomposition analysis

Assessing the domain-based local pair natural orbital (DLPNO) approximation for non-covalent interactions in sizable supramolecular complexes

A remarkably simple dispersion damping scheme and the DH24 double hybrid density functional

Ab initio dispersion potentials based on physics-based functional forms with machine learning

Unveiling the underappreciated: The bonding features of C–H⋯S–S interactions observed from rotational spectroscopy

Second quantization-based symmetry-adapted perturbation theory: Generalizing exchange beyond single electron pair approximation

The significance of fluctuating charges for molecular polarizability and dispersion coefficients

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

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

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

A double-hybrid density functional based on good local physics with outstanding performance on the GMTKN55 database

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

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

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

Dispersion and orientation patterns in nanorod-infused polymer melts

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

A new framework for frequency-dependent polarizable force fields

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

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