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Journal Articles

Gauss–Legendre-spherical-t (GLST) cubature-based factorization of long-range electrostatics in simulations

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Wonmuk Hwang, James E. Gonzales, II, Bernard R. Brooks
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 224102 (2025)
https://doi.org/10.1063/5.0264936
Published: June 2025
View articletitled, Gauss–Legendre-spherical-t (GLST) cubature-based factorization of long-range electrostatics in simulations
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Journal Articles

Function domains and the universal matrix functional of multi-state density functional theory

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Yangyi Lu, Jiali Gao
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 104113 (2025)
https://doi.org/10.1063/5.0249583
Published: March 2025
View articletitled, Function domains and the universal matrix functional of multi-state density functional theory
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Journal Articles

ABFML: A problem-oriented package for rapidly creating, screening, and optimizing new machine learning force fields

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Xingze Geng, Jianing Gu, Gaowu Qin, Lin-Wang Wang, Xiangying Meng
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 052502 (2025)
https://doi.org/10.1063/5.0247559
Published: February 2025
View articletitled, ABFML: A problem-oriented package for rapidly creating, screening, and optimizing new machine learning force fields
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Journal Articles

Extending Badger's rule. I. The relationship between energy and structure in hydrogen bonds

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Garrett D. Santis, Sotiris S. Xantheas
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 044106 (2025)
https://doi.org/10.1063/5.0244238
Published: January 2025
View articletitled, Extending Badger's rule. I. The relationship between energy and structure in hydrogen bonds
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Journal Articles

Molecular dynamics studies of knotted polymers

Open Access
Mark DelloStritto, Cristian Micheletti, Michael L. Klein
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 244904 (2024)
https://doi.org/10.1063/5.0237773
Published: December 2024
View articletitled, Molecular dynamics studies of knotted polymers
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Journal Articles

Splitting probabilities as optimal controllers of rare reactive events

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Aditya N. Singh, David T. Limmer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 054113 (2024)
https://doi.org/10.1063/5.0203840
Published: August 2024
View articletitled, Splitting probabilities as optimal controllers of rare reactive events
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Journal Articles

Event horizon kinetic Monte Carlo

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Georgios C. Boulougouris
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 044109 (2024)
https://doi.org/10.1063/5.0220945
Published: July 2024
View articletitled, Event horizon kinetic Monte Carlo
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Journal Articles

Simulating multipulse NMR spectra of polycrystalline solids in the frequency domain

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Deepansh J. Srivastava, Philip J. Grandinetti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 234110 (2024)
https://doi.org/10.1063/5.0209887
Published: June 2024
View articletitled, Simulating multipulse NMR spectra of polycrystalline solids in the frequency domain
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Journal Articles

Amorphous MoS2 from a machine learning inter-atomic potential

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Kossi Kety, Tsogbadrakh Namsrai, Huma Nawaz, Samare Rostami, Nicola Seriani
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 204709 (2024)
https://doi.org/10.1063/5.0211841
Published: May 2024
View articletitled, Amorphous MoS2 from a machine learning inter-atomic potential
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Journal Articles

Classification of complex local environments in systems of particle shapes through shape symmetry-encoded data augmentation

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Shih-Kuang (Alex) Lee, Sun-Ting Tsai, Sharon C. Glotzer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 154102 (2024)
https://doi.org/10.1063/5.0194820
Published: April 2024
View articletitled, Classification of complex local environments in systems of particle shapes through shape symmetry-encoded data augmentation
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Includes: Supplementary data
Journal Articles

Local-environment-guided selection of atomic structures for the development of machine-learning potentials

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Renzhe Li, Chuan Zhou, Akksay Singh, Yong Pei, Graeme Henkelman, Lei Li
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 074109 (2024)
https://doi.org/10.1063/5.0187892
Published: February 2024
View articletitled, Local-environment-guided selection of atomic structures for the development of machine-learning potentials
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Includes: Supplementary data
Journal Articles

Designer pair statistics of disordered many-particle systems with novel properties

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Haina Wang, Salvatore Torquato
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 044911 (2024)
https://doi.org/10.1063/5.0189769
Published: January 2024
View articletitled, Designer pair statistics of disordered many-particle systems with novel properties
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Includes: Supplementary data
Journal Articles

Short-range screened density matrix functional for proper descriptions of thermochemistry, thermochemical kinetics, nonbonded interactions, and singlet diradicals

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Wenna Ai, Neil Qiang Su, Wei-Hai Fang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 174110 (2023)
https://doi.org/10.1063/5.0169234
Published: November 2023
View articletitled, Short-range screened density matrix functional for proper descriptions of thermochemistry, thermochemical kinetics, nonbonded interactions, and singlet diradicals
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Includes: Supplementary data
Journal Articles

A geometry-enhanced graph neural network for learning the smoothness of glassy dynamics from static structure

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Xiao Jiang, Zean Tian, Kenli Li, Wangyu Hu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 144504 (2023)
https://doi.org/10.1063/5.0162463
Published: October 2023
View articletitled, A geometry-enhanced graph neural network for learning the smoothness of glassy dynamics from static structure
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Includes: Supplementary data
Journal Articles

First-principles molten salt phase diagrams through thermodynamic integration

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Tanooj Shah, Kamron Fazel, Jie Lian, Liping Huang, Yunfeng Shi, Ravishankar Sundararaman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 124502 (2023)
https://doi.org/10.1063/5.0164824
Published: September 2023
View articletitled, First-principles molten salt phase diagrams through thermodynamic integration
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Includes: Supplementary data
Journal Articles

Mapping of Hückel zigzag carbon nanotubes onto independent polyene chains: Application to periodic nanotubes

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Grégoire François, Celestino Angeli, Gian Luigi Bendazzoli, Véronique Brumas, Stefano Evangelisti, J. Arjan Berger
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 094106 (2023)
https://doi.org/10.1063/5.0153075
Published: September 2023
View articletitled, Mapping of Hückel zigzag carbon nanotubes onto independent polyene chains: Application to periodic nanotubes
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Journal Articles

Optimizing the architecture of Behler–Parrinello neural network potentials

Open Access
Lukáš Kývala, Christoph Dellago
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 094105 (2023)
https://doi.org/10.1063/5.0167260
Published: September 2023
View articletitled, Optimizing the architecture of Behler–Parrinello neural network potentials
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Includes: Supplementary data
Journal Articles

A unified density matrix functional construction of quantum baths in density matrix embedding theory beyond the mean-field approximation

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Sajanthan Sekaran, Oussama Bindech, Emmanuel Fromager
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 034107 (2023)
https://doi.org/10.1063/5.0157746
Published: July 2023
View articletitled, A unified density matrix functional construction of quantum baths in density matrix embedding theory beyond the mean-field approximation
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Journal Articles

Effective local potentials for density and density-matrix functional approximations with non-negative screening density

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Thomas C. Pitts, Sofia Bousiadi, Nikitas I. Gidopoulos, Nektarios N. Lathiotakis
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 184105 (2023)
https://doi.org/10.1063/5.0143757
Published: May 2023
View articletitled, Effective local potentials for density and density-matrix functional approximations with non-negative screening density
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Journal Articles

Large barrier behavior of the rate constant from the diffusion equation

Open Access
Pierpaolo Pravatto, Barbara Fresch, Giorgio J. Moro
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 144110 (2023)
https://doi.org/10.1063/5.0143522
Published: April 2023
View articletitled, Large barrier behavior of the rate constant from the diffusion equation
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Includes: Supplementary data