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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

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

Photoelectron spectroscopy of metastable AlF− negative ion

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Nihar Ranjan Behera, Arun Kumar Kanakati, Saroj Barik, Saurav Dutta, G. Aravind
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024322 (2025)
https://doi.org/10.1063/5.0278243
Published: July 2025
View article titled, Photoelectron spectroscopy of metastable AlF− negative ion
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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

Multi-mode water dynamics in hydration shells of villin headpiece subdomain protein in the solid state using deuterium and oxygen-17 NMR spectroscopy

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Liliya Vugmeyster, Bailey Frazier, Riqiang Fu, Dmitry Ostrovsky
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 025101 (2025)
https://doi.org/10.1063/5.0279081
Published: July 2025
View article titled, Multi-mode water dynamics in hydration shells of villin headpiece subdomain protein in the solid state using deuterium and oxygen-17 NMR spectroscopy
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Journal Articles

Multifunctional control of oxide interface via surface-oxygen-vacancy engineering

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Yanpeng Hong, Weijie Duan, Ming Gao, Liupeng Wang, Changmin Xiong, Jiacai Nie, Xiangli Zhong, Jinbin Wang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024710 (2025)
https://doi.org/10.1063/5.0272964
Published: July 2025
View article titled, Multifunctional control of oxide interface via surface-oxygen-vacancy engineering
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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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Journal Articles

Non-Markovian effects in long-range polariton-mediated energy transfer

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Kristin B. Arnardottir, Piper Fowler-Wright, Christos Tserkezis, Brendon W. Lovett, Jonathan Keeling
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024320 (2025)
https://doi.org/10.1063/5.0245977
Published: July 2025
View article titled, Non-Markovian effects in long-range polariton-mediated energy transfer
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Journal Articles

Synthesis of cerium oxynitride and oxoguanidinate at high pressures

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Huawei Chen, Maxim Bykov, Iskander G. Batyrev, Lukas Brüning, Elena Bykova, Mohammad F. Mahmood, Michael Hanfland, Mohamed Mezouar, Nico Giordano, Konstantin Glazyrin, Andrew Steele, Alexander F. Goncharov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024510 (2025)
https://doi.org/10.1063/5.0270679
Published: July 2025
View article titled, Synthesis of cerium oxynitride and oxoguanidinate at high pressures
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Journal Articles

A glass-forming molten salt exhibiting the universal dynamic properties in both ion conductivity relaxation and liquid–glass relaxation: Ca0.4K0.6(NO3)1.4

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Yanhui Zhang, K. L. Ngai, Li-Min Wang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024509 (2025)
https://doi.org/10.1063/5.0275101
Published: July 2025
View article titled, A glass-forming molten salt exhibiting the universal dynamic properties in both ion conductivity relaxation and liquid–glass relaxation: Ca0.4K0.6(NO3)1.4
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Journal Articles

Activation and conversion of unsaturated aldehydes by H atoms in the interstellar medium: A laboratory study on crotonaldehyde

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Pavel V. Zasimov, Barbara Keresztes, Sándor Góbi, Anastasia D. Volosatova, György Tarczay
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024315 (2025)
https://doi.org/10.1063/5.0273318
Published: July 2025
View article titled, Activation and conversion of unsaturated aldehydes by H atoms in the interstellar medium: A laboratory study on crotonaldehyde
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Journal Articles

OLi4H3−: A planar tetracoordinate oxygen cluster with dynamic structural fluxionality

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Bo Jin, Miao Yan, Lin-Yan Feng, Ying-Jin Wang, Yan-Bo Wu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024317 (2025)
https://doi.org/10.1063/5.0278854
Published: July 2025
View article titled, OLi4H3−: A planar tetracoordinate oxygen cluster with dynamic structural fluxionality
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Journal Articles

Proton tunneling, isotopic effects, and dealkylation reaction in tetra-tert-butyl porphycene: Supersonic jet spectroscopy revisited

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Michał Gil, Ephriem Tadesse Mengesha, Michał Kijak, Anne Zehnacker-Rentien, Jerzy Sepioł, Jacek Waluk
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024319 (2025)
https://doi.org/10.1063/5.0271560
Published: July 2025
View article titled, Proton tunneling, isotopic effects, and dealkylation reaction in tetra-tert-butyl porphycene: Supersonic jet spectroscopy revisited
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Journal Articles

How excitation wavelength affects excited state dynamics in o-nitrophenol: A theoretical perspective

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Dakshitha Abeygunewardane, Thomas Weinacht, Spiridoula Matsika
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024314 (2025)
https://doi.org/10.1063/5.0274633
Published: July 2025
View article titled, How excitation wavelength affects excited state dynamics in o-nitrophenol: A theoretical perspective
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Journal Articles

Prompt and delayed dissociation dynamics of dicationic HCN induced by electron impact

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Xingyu Guo, Enliang Wang, Wenchao Zhao, Wenguang Wu, Zhaopeng Xing, Lei Chen, Chunkai Xu, Xu Shan, Xiangjun Chen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024316 (2025)
https://doi.org/10.1063/5.0278748
Published: July 2025
View article titled, Prompt and delayed dissociation dynamics of dicationic HCN induced by electron impact
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Journal Articles

The meaning of Li diffusion in cathode materials for the cycling of Li-ion batteries: A case study on LiNi0.33Mn0.33Co0.33O2 thin films

Open Access
Erwin Hüger, Harald Schmidt
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024706 (2025)
https://doi.org/10.1063/5.0272991
Published: July 2025
View article titled, The meaning of Li diffusion in cathode materials for the cycling of Li-ion batteries: A case study on LiNi0.33Mn0.33Co0.33O2 thin films
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Journal Articles

Graph-neural-network predictions of solid-state NMR parameters in silica from spherical tensor decomposition

Open Access
Chiheb Ben Mahmoud, Louise A. M. Rosset, Jonathan R. Yates, Volker L. Deringer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024118 (2025)
https://doi.org/10.1063/5.0274240
Published: July 2025
View article titled, Graph-neural-network predictions of solid-state NMR parameters in silica from spherical tensor decomposition
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Journal Articles

An extended semiclassical initial value representation approach to IR spectroscopy

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Cecilia Lanzi, Chiara Aieta, Michele Ceotto, Riccardo Conte
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024122 (2025)
https://doi.org/10.1063/5.0280371
Published: July 2025
View article titled, An extended semiclassical initial value representation approach to IR spectroscopy
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Journal Articles

Potential energy surfaces of bound and metastable electron-attached states of N2O characterized by a joint experimental and theoretical study

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Madhubani Mukherjee, Carson Baker, Miloš Ranković, Pamir Nag, Juraj Fedor, Anna I. Krylov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024120 (2025)
https://doi.org/10.1063/5.0273585
Published: July 2025
View article titled, Potential energy surfaces of bound and metastable electron-attached states of N2O characterized by a joint experimental and theoretical study
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Journal Articles

Vibrations and the passage through a diabolic point in the anthracene dimer

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Alexander K. Lemmens, Nureshan Dias, Harrison G. Tuckman, Eric Neuscamman, Musahid Ahmed
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024318 (2025)
https://doi.org/10.1063/5.0273753
Published: July 2025
View article titled, Vibrations and the passage through a diabolic point in the anthracene dimer
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