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Journal Articles

Experimental and theoretical study of highly excited states of the cesium dimer

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B. A. Rowe, J. T. Stahovich, S. Magnier, V. B. Sovkov, A. B. Nikolov, S. Whang, A. D. Hersh, P. L. Wardach, J. D. Keen, A. M. Lyyra, E. H. Ahmed
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 034309 (2025)
https://doi.org/10.1063/5.0280444
Published: July 2025
View article titled, Experimental and theoretical study of highly excited states of the cesium dimer
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Journal Articles

Toward ab initio realizations of Collins’s conjecture

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Abdulrahman Y. Zamani, Kevin Carter-Fenk
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 034103 (2025)
https://doi.org/10.1063/5.0274457
Published: July 2025
View article titled, Toward ab initio realizations of Collins’s conjecture
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Journal Articles

Deep quantum Monte Carlo approach for polaritonic chemistry

Editor’s PickOpen Access
Yifan Tang, Gian Marcello Andolina, Alice Cuzzocrea, Matěj Mezera, P. Bernát Szabó, Zeno Schätzle, Frank Noé, Paolo A. Erdman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 034108 (2025)
https://doi.org/10.1063/5.0272805
Published: July 2025
View article titled, Deep quantum Monte Carlo approach for polaritonic chemistry
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Critical role of dynamic structure on ion migration in H2V2O5 cathode material for rechargeable batteries

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Lei Xu, Jing Shi, Dong Jin, Peng Liu, Baozhen Sun, Shuying Zhong, Musheng Wu, Bo Xu, Chuying Ouyang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 034701 (2025)
https://doi.org/10.1063/5.0276413
Published: July 2025
View article titled, Critical role of dynamic structure on ion migration in H2V2O5 cathode material for rechargeable batteries
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Journal Articles

Specialized modification to the G4 composite method for computing formation enthalpies of nitrophenyl and nitrogen-heterocycle organic compounds

Open Access
D. Ochoa-Resendiz, J. M. Solano-Altamirano, J. Sandoval-Lira, Julio M. Hernández-Pérez
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024121 (2025)
https://doi.org/10.1063/5.0264222
Published: July 2025
View article titled, Specialized modification to the G4 composite method for computing formation enthalpies of nitrophenyl and nitrogen-heterocycle organic compounds
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Journal Articles

A scalable machine learning multi-local regression framework for potential energy surface fitting across diverse chemical landscapes

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Kai-Le Jiang, Huai-Qian Wang, Hui-Fang Li, Zi-Xin Wen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024106 (2025)
https://doi.org/10.1063/5.0276306
Published: July 2025
View article titled, A scalable machine learning multi-local regression framework for potential energy surface fitting across diverse chemical landscapes
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Magnetic properties and spin–spin interaction in nitrogen-doped fullerene nanostructures

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Arkamita Bandyopadhyay, Jamal Berakdar
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 014308 (2025)
https://doi.org/10.1063/5.0268986
Published: July 2025
View article titled, Magnetic properties and spin–spin interaction in nitrogen-doped fullerene nanostructures
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Journal Articles

Accelerating the exploration of material space for hydride double perovskite superconductors under ambient pressure through machine learning

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Jiajun Jiang, Yamin Xue, Zehui Xiong, Shunwei Yao, Zebang Cheng, Wenjing Hu, Duoduo Zhang, Guoliang Zhang, Renjie Zhu, Liliang Zha, Ziqiu Wang, Lin Peng, Tingting Shi, Yufeng Zhang, Jing Chen, Xiaolin Liu, Jia Lin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 014705 (2025)
https://doi.org/10.1063/5.0268667
Published: July 2025
View article titled, Accelerating the exploration of material space for hydride double perovskite superconductors under ambient pressure through machine learning
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Journal Articles

Synthesis, crystal structure, and physical properties of ThRuSn with a distorted kagome structure

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Tao Jia, Yusen Xiao, Hao Ni, Zhiwei Wen, Yong Li, Yajing Cui, Shulong Li, Yong Zhao, Yongliang Chen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 014701 (2025)
https://doi.org/10.1063/5.0272487
Published: July 2025
View article titled, Synthesis, crystal structure, and physical properties of ThRuSn with a distorted kagome structure
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Journal Articles

Extending Badger’s rule. II. The relationship between energy and vibrational spectra in hydrogen bonds

Open Access
Garrett D. Santis, Sotiris S. Xantheas
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 244121 (2025)
https://doi.org/10.1063/5.0263484
Published: June 2025
View article titled, Extending Badger’s rule. II. The relationship between energy and vibrational spectra in hydrogen bonds
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Journal Articles

Tensor hypercontraction for self-consistent vertex corrected GW with static and dynamic screening; applications to molecules and solids with superexchange

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Pavel Pokhilko, Chia-Nan Yeh, Miguel A. Morales, Dominika Zgid
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 244110 (2025)
https://doi.org/10.1063/5.0269572
Published: June 2025
View article titled, Tensor hypercontraction for self-consistent vertex corrected GW with static and dynamic screening; applications to molecules and solids with superexchange
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Journal Articles

Nuclear quantum effects at the liquid/vapor interface from neural-network based path integral molecular dynamics simulations

Editor’s PickOpen Access
Elias Eingang, Christoph Dellago, Marcello Sega
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 244709 (2025)
https://doi.org/10.1063/5.0268072
Published: June 2025
View article titled, Nuclear quantum effects at the liquid/vapor interface from neural-network based path integral molecular dynamics simulations
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Journal Articles

A promising statistical approach for studying the collisional excitation induced by CO: Application to the CS–CO system

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Amélie Godard Palluet, Richard Dawes, Ernesto Quintas-Sánchez, Adrian Batista-Planas, François Lique
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 241101 (2025)
https://doi.org/10.1063/5.0273126
Published: June 2025
View article titled, A promising statistical approach for studying the collisional excitation induced by CO: Application to the CS–CO system
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Journal Articles

Nanocrystal BaTiO3: Pressure-induced transformation from mixed ionic–electronic to pure electronic cyclic conduction

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Min Wang, Rusen Yang, Hua Pang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 244201 (2025)
https://doi.org/10.1063/5.0274647
Published: June 2025
View article titled, Nanocrystal BaTiO3: Pressure-induced transformation from mixed ionic–electronic to pure electronic cyclic conduction
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Journal Articles

Photoemission spectroscopy of organic molecules using plane wave/pseudopotential density functional theory and machine learning: A comprehensive and predictive computational protocol for isolated molecules, molecular aggregates, and organic thin films

Open Access
Francesco Porcelli, Francesco Filippone, Emanuela Colasante, Giuseppe Mattioli
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 244101 (2025)
https://doi.org/10.1063/5.0272583
Published: June 2025
View article titled, Photoemission spectroscopy of organic molecules using plane wave/pseudopotential density functional theory and machine learning: A comprehensive and predictive computational protocol for isolated molecules, molecular aggregates, and organic thin films
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Journal Articles

Tunable layer-specific polarizability in twisted multilayer graphene flakes capped with hexagonal boron nitride

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Xian Wang, Wenfeng Guang, Yunpeng Lu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 234706 (2025)
https://doi.org/10.1063/5.0268147
Published: June 2025
View article titled, Tunable layer-specific polarizability in twisted multilayer graphene flakes capped with hexagonal boron nitride
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Journal Articles

Dynamic buckling of Si tetramers on the Si(111)-7 × 7 surface

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R. Zhachuk, J. Coutinho, D. Sheglov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 234704 (2025)
https://doi.org/10.1063/5.0273497
Published: June 2025
View article titled, Dynamic buckling of Si tetramers on the Si(111)-7 × 7 surface
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Journal Articles

Finetuning laser-pulse frequencies for optimizing information content of femtosecond nonlinear spectroscopy: Ab initio simulations

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Ya Li, Kewei Sun, Luis Vasquez, Sebastian V. Pios, Lipeng Chen, Zhenggang Lan, Maxim F. Gelin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 234105 (2025)
https://doi.org/10.1063/5.0271021
Published: June 2025
View article titled, Finetuning laser-pulse frequencies for optimizing information content of femtosecond nonlinear spectroscopy: Ab initio simulations
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Journal Articles

A combined statistical mechanical and ab initio approach to understanding H2O/CO2 co-adsorption in mmen-Mg2(dobpdc)

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Jonathan R. Owens, Bojun Feng, Jie Liu, David Moore
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 234701 (2025)
https://doi.org/10.1063/5.0266311
Published: June 2025
View article titled, A combined statistical mechanical and ab initio approach to understanding H2O/CO2 co-adsorption in mmen-Mg2(dobpdc)
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Journal Articles

Erratum: “Quantum corrections to the kinetic energy and the ab initio-based prediction of the thermodynamic properties and vapor–liquid equilibria of hydrogen” [J. Chem. Phys. 162, 124502 (2025)]

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Ulrich K. Deiters, Richard J. Sadus
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 219901 (2025)
https://doi.org/10.1063/5.0279502
Published: June 2025
View article titled, Erratum: “Quantum corrections to the kinetic energy and the ab initio-based prediction of the thermodynamic properties and vapor–liquid equilibria of hydrogen” [J. Chem. Phys. 162, 124502 (2025)]
Open the PDF for Erratum: “Quantum corrections to the kinetic energy and the ab initio-based prediction of the thermodynamic properties and vapor–liquid equilibria of hydrogen” [J. Chem. Phys. 162, 124502 (2025)] in another window