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Journal Articles

Adaptive excitation frequencies in simulations of resonance Raman spectra

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James R. Cheeseman, Petr Bouř
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 034118 (2025)
https://doi.org/10.1063/5.0274585
Published: July 2025
View article titled, Adaptive excitation frequencies in simulations of resonance Raman spectra
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Journal Articles

Exploring the properties of light diatomic molecules in strong magnetic fields

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T. Zalialiutdinov, D. Solovyev
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 034115 (2025)
https://doi.org/10.1063/5.0269984
Published: July 2025
View article titled, Exploring the properties of light diatomic molecules in strong magnetic fields
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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

Quantification of the basis set error for molecules in strong magnetic fields and general orientation

Open Access
Raunak Farhaz, Florian A. Bischoff, Simon Blaschke, Stella Stopkowicz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 034308 (2025)
https://doi.org/10.1063/5.0274736
Published: July 2025
View article titled, Quantification of the basis set error for molecules in strong magnetic fields and general orientation
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Journal Articles

Ab initio molecular dynamics investigation on Zr corrosion in aqueous environments: The effects of temperature, boric acid, and alloying element Nb

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Jun Zhang, Junqin Liang, Zhongcun Chen, Linfeng Gao, Yaolin Zhao, Yuqi Wang, Chenxi Yu, Yufei Wu, Haibin Mou, Xumou Chen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 034705 (2025)
https://doi.org/10.1063/5.0269450
Published: July 2025
View article titled, Ab initio molecular dynamics investigation on Zr corrosion in aqueous environments: The effects of temperature, boric acid, and alloying element Nb
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Journal Articles

Construction of strongly orthogonal geminals and group functions with general spinorbitals

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Kaho Nakatani, Naoki Nakatani
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 034113 (2025)
https://doi.org/10.1063/5.0273486
Published: July 2025
View article titled, Construction of strongly orthogonal geminals and group functions with general spinorbitals
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Journal Articles

r2SCAN+rVV10+U parameterization for 3d transition metal sulfides for thermochemistry

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Brian Donovan, Alan West, Alexander Urban
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 034707 (2025)
https://doi.org/10.1063/5.0265659
Published: July 2025
View article titled, r2SCAN+rVV10+U parameterization for 3d transition metal sulfides for thermochemistry
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Journal Articles

Impact of the damping function in dispersion-corrected density functional theory on the properties of liquid water

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K. Nikolas Lausch, Redouan El Haouari, Daniel Trzewik, Jörg Behler
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 034101 (2025)
https://doi.org/10.1063/5.0275244
Published: July 2025
View article titled, Impact of the damping function in dispersion-corrected density functional theory on the properties of liquid water
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Journal Articles

Theoretical study on the effects of N-confused and substituted groups on ESIPT mechanism and photophysical properties of NCTPP derivatives

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Meiling Cheng, Xiaoyang Liu, Zuzhi Chen, Dan Zhang, Mingli Wang, Yunfan Yang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 034301 (2025)
https://doi.org/10.1063/5.0271275
Published: July 2025
View article titled, Theoretical study on the effects of N-confused and substituted groups on ESIPT mechanism and photophysical properties of NCTPP derivatives
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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

Parameterized attenuated exchange for generalized TDHF@vW applications

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Barry Y. Li, Tim Duong, Tucker Allen, Nadine C. Bradbury, Justin R. Caram, Daniel Neuhauser
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 034102 (2025)
https://doi.org/10.1063/5.0273771
Published: July 2025
View article titled, Parameterized attenuated exchange for generalized TDHF@vW applications
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Journal Articles

Temperature-induced structural evolution in liquid Bi86.8Au13.2 alloy

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X. L. Wang, X. D. Wang, Q. P. Cao, Kevin A. Beyer, K. Yang, D. X. Zhang, J. Z. Jiang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 034502 (2025)
https://doi.org/10.1063/5.0280227
Published: July 2025
View article titled, Temperature-induced structural evolution in liquid Bi86.8Au13.2 alloy
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Journal Articles

Erratum: “Cold H + O2 collisions: Impact of resonances, geometric phase, and alignment” [J. Chem. Phys. 162, 074301 (2025)]

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Junyan Wang, Xixi Hu, Hua Guo, Daiqian Xie
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 039901 (2025)
https://doi.org/10.1063/5.0287112
Published: July 2025
View article titled, Erratum: “Cold H + O2 collisions: Impact of resonances, geometric phase, and alignment” [J. Chem. Phys. 162, 074301 (2025)]
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Journal Articles

The polarized-signal density matrix: A practical way to recover molecular frame information from isotropic samples

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Richard L. Thurston, Niranjan H. Shivaram, Thorsten Weber, Liang Z. Tan, Daniel S. Slaughter
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024324 (2025)
https://doi.org/10.1063/5.0267487
Published: July 2025
View article titled, The polarized-signal density matrix: A practical way to recover molecular frame information from isotropic samples
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Journal Articles

Parameter-free ionization model for atomic and molecular high-harmonic generation spectra using Gaussian basis sets

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Paul Anton Albrecht, Chiara Morassut, Emanuele Coccia, Tillmann Klamroth, Peter Saalfrank, Eleonora Luppi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024135 (2025)
https://doi.org/10.1063/5.0254429
Published: July 2025
View article titled, Parameter-free ionization model for atomic and molecular high-harmonic generation spectra using Gaussian basis sets
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Journal Articles

Instabilities govern the low-frequency vibrational spectrum of amorphous solids

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Surajit Chakraborty, Roshan Maharana, Smarajit Karmakar, Kabir Ramola
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024512 (2025)
https://doi.org/10.1063/5.0279200
Published: July 2025
View article titled, Instabilities govern the low-frequency vibrational spectrum of amorphous solids
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Journal Articles

The singlet excited states of fulvene and of its 6,6-dimethyl derivative: A combined study of their energy levels by absorption spectroscopy, configuration interaction, and density functional calculations

Open Access
Michael H. Palmer, Søren Vrønning Hoffmann, Nykola C. Jones, Marcello Coreno, Monica de Simone, Cesare Grazioli, R. Alan Aitken, Iain L. J. Patterson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024323 (2025)
https://doi.org/10.1063/5.0278573
Published: July 2025
View article titled, The singlet excited states of fulvene and of its 6,6-dimethyl derivative: A combined study of their energy levels by absorption spectroscopy, configuration interaction, and density functional calculations
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Journal Articles

Antisymmetry rules of response properties in certain chemical spaces

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Takafumi Shiraogawa, Simon León Krug, Masahiro Ehara, O. Anatole von Lilienfeld
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024133 (2025)
https://doi.org/10.1063/5.0271350
Published: July 2025
View article titled, Antisymmetry rules of response properties in certain chemical spaces
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Journal Articles

Benchmarking data efficiency in Δ-ML and multifidelity models for quantum chemistry

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Vivin Vinod, Peter Zaspel
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024134 (2025)
https://doi.org/10.1063/5.0272457
Published: July 2025
View article titled, Benchmarking data efficiency in Δ-ML and multifidelity models for quantum chemistry
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Journal Articles

Inter-particle Coulombic decay of highly excited resonance states: A study on competing relaxation mechanisms

Open Access
Sara Marando, Annika Bande
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024124 (2025)
https://doi.org/10.1063/5.0268255
Published: July 2025
View article titled, Inter-particle Coulombic decay of highly excited resonance states: A study on competing relaxation mechanisms
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