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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 articletitled, Antisymmetry rules of response properties in certain chemical spaces
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Journal Articles

The optical potential for Ne*(3P2,0) + CO chemi-ionization reactions: Nature of the intermolecular forces and selective formation of CO+ in ground (2Σ) and excited (2Π) electronic states

Open Access
Stefano Falcinelli, Junwen Zou, Andreas Osterwalder, Eleonora Manuali, Franco Vecchiocattivi, Fernando Pirani
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024306 (2025)
https://doi.org/10.1063/5.0275289
Published: July 2025
View articletitled, The optical potential for Ne*(3P2,0) + CO chemi-ionization reactions: Nature of the intermolecular forces and selective formation of CO+ in ground (2Σ) and excited (2Π) electronic states
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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 articletitled, Extending Badger’s rule. II. The relationship between energy and vibrational spectra in hydrogen bonds
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Journal Articles

Sum-frequency vibrational specstrocopy of the bending mode of water at interfaces

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Ren-Hui Zheng, Wen-Mei Wei
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 244119 (2025)
https://doi.org/10.1063/5.0277138
Published: June 2025
View articletitled, Sum-frequency vibrational specstrocopy of the bending mode of water at interfaces
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Journal Articles

A simulation study on Raman cross sections of OH and OD stretches in isotopically pure and diluted liquid water

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Tetsuyuki Takayama, Takuhiro Otosu, Shoichi Yamaguchi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 244502 (2025)
https://doi.org/10.1063/5.0276271
Published: June 2025
View articletitled, A simulation study on Raman cross sections of OH and OD stretches in isotopically pure and diluted liquid water
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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 articletitled, Tunable layer-specific polarizability in twisted multilayer graphene flakes capped with hexagonal boron nitride
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Journal Articles

Quantum geometry and adiabaticity in molecules and in condensed matter

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Raffaele Resta
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 234102 (2025)
https://doi.org/10.1063/5.0271355
Published: June 2025
View articletitled, Quantum geometry and adiabaticity in molecules and in condensed matter
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Journal Articles

The high throughput construction and analysis of bilayers of tetrahedra

Open Access
Oliver Whitaker, David Ormrod Morley, Mark Wilson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 214506 (2025)
https://doi.org/10.1063/5.0268428
Published: June 2025
View articletitled, The high throughput construction and analysis of bilayers of tetrahedra
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Journal Articles

Top–down optimization of aqueous electrolyte force fields to model chemical potentials and solubilities

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Philippe B. Baron, Athanassios Z. Panagiotopoulos
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 214112 (2025)
https://doi.org/10.1063/5.0272640
Published: June 2025
View articletitled, Top–down optimization of aqueous electrolyte force fields to model chemical potentials and solubilities
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Journal Articles

Understanding the polaritonic ground state in cavity quantum electrodynamics

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Tor S. Haugland, John P. Philbin, Tushar K. Ghosh, Ming Chen, Henrik Koch, Prineha Narang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 194106 (2025)
https://doi.org/10.1063/5.0258935
Published: May 2025
View articletitled, Understanding the polaritonic ground state in cavity quantum electrodynamics
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Journal Articles

Assessment of RPA and σ-functional methods for the calculation of dipole moments and static polarizabilities and hyperpolarizabilities

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Raviraj Mandalia, Steffen Fauser, Egor Trushin, Andreas Görling
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 184106 (2025)
https://doi.org/10.1063/5.0267912
Published: May 2025
View articletitled, Assessment of RPA and σ-functional methods for the calculation of dipole moments and static polarizabilities and hyperpolarizabilities
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Journal Articles

An unusual way of augmenting one-electron basis sets: New aug-pecS-n (n = 1, 2) basis sets for H, C, N, and O atoms for NMR shielding constant calculations that require extra diffuse functions

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Yuriy Yu. Rusakov, Irina L. Rusakova
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 164111 (2025)
https://doi.org/10.1063/5.0265111
Published: April 2025
View articletitled, An unusual way of augmenting one-electron basis sets: New aug-pecS-n (n = 1, 2) basis sets for H, C, N, and O atoms for NMR shielding constant calculations that require extra diffuse functions
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Journal Articles

Experimental evidence of quantum Drude oscillator behavior in liquids revealed with probabilistic iterative Boltzmann inversion

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B. L. Shanks, H. W. Sullivan, P. Jungwirth, M. P. Hoepfner
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 164501 (2025)
https://doi.org/10.1063/5.0260274
Published: April 2025
View articletitled, Experimental evidence of quantum Drude oscillator behavior in liquids revealed with probabilistic iterative Boltzmann inversion
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Journal Articles

Understanding nonlinear molecular responses in highly inhomogeneous electric fields: Insights from imidazole and pyrrole

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G. F. Quinteiro Rosen, V. Manzoni, R. M. Gester, A. R. Cunha, G. I. Pagola, P. F. Provasi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 144310 (2025)
https://doi.org/10.1063/5.0253042
Published: April 2025
View articletitled, Understanding nonlinear molecular responses in highly inhomogeneous electric fields: Insights from imidazole and pyrrole
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Journal Articles

Effects of electron transfer network topology on functioning of quantum cellular automata based on mixed-valence two-electron molecular squares

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Andrew Palii, Valeria Belonovich, Denis Korchagin, Juan-Modesto Clemente-Juan, Boris Tsukerblat
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 144304 (2025)
https://doi.org/10.1063/5.0260024
Published: April 2025
View articletitled, Effects of electron transfer network topology on functioning of quantum cellular automata based on mixed-valence two-electron molecular squares
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Journal Articles

On the performance of QTP functionals applied to second-order response properties

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Rodrigo A. Mendes, Zachary W. Windom, Hyunsik Kim, Rodney J. Bartlett
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 054105 (2025)
https://doi.org/10.1063/5.0246471
Published: February 2025
View articletitled, On the performance of QTP functionals applied to second-order response properties
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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

Mixed atomistic–implicit quantum/classical approach to molecular nanoplasmonics

Open Access
Pablo Grobas Illobre, Piero Lafiosca, Luca Bonatti, Tommaso Giovannini, Chiara Cappelli
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 044103 (2025)
https://doi.org/10.1063/5.0245629
Published: January 2025
View articletitled, Mixed atomistic–implicit quantum/classical approach to molecular nanoplasmonics
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Journal Articles

Ab initio study on the dynamics and spectroscopy of collective rovibrational polaritons

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Tamás Szidarovszky
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 034117 (2025)
https://doi.org/10.1063/5.0244977
Published: January 2025
View articletitled, Ab initio study on the dynamics and spectroscopy of collective rovibrational polaritons
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Journal Articles

Dielectric profile at the Pt(111)/water interface

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Jia-Xin Zhu, Jun Cheng, Katharina Doblhoff-Dier
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 024702 (2025)
https://doi.org/10.1063/5.0239284
Published: January 2025
View articletitled, Dielectric profile at the Pt(111)/water interface
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