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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

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

Assaying the nature of the chemical bond by visualizing and counting the electrons with negative energies

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Stefano Borocci, Felice Grandinetti, Nico Sanna, Costantino Zazza
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 034107 (2025)
https://doi.org/10.1063/5.0262841
Published: July 2025
View article titled, Assaying the nature of the chemical bond by visualizing and counting the electrons with negative energies
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Journal Articles

Dynamics of energy-selected fragments from nucleobase–protein interaction molecular models revealed by combined photoelectron–photoion coincidence spectroscopy and theoretical simulation

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Mohammadhassan Valadan, Fulvio Perrella, Laura Carlini, Gabriele Iuzzolino, Jacopo Chiarinelli, Federico Coppola, Robert Richter, Carlo Schiano, Alessio Petrone, Paola Bolognesi, Lorenzo Avaldi, Carlo Altucci, Nadia Rega
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 034305 (2025)
https://doi.org/10.1063/5.0276616
Published: July 2025
View article titled, Dynamics of energy-selected fragments from nucleobase–protein interaction molecular models revealed by combined photoelectron–photoion coincidence spectroscopy and theoretical simulation
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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

Protonic charge conduction and H2O-induced relaxations in hydrated sodium alginate and in calcium alginate hydrogels and xerogels

Open Access
María Dolores Ramírez-Alba, Michela Romanini, Maria M. Pérez-Madrigal, Josep Lluís Tamarit, Carlos Alemán, Roberto Macovez
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 034901 (2025)
https://doi.org/10.1063/5.0278775
Published: July 2025
View article titled, Protonic charge conduction and H2O-induced relaxations in hydrated sodium alginate and in calcium alginate hydrogels and xerogels
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Journal Articles

Slower reorientation of hydration water surrounding trehalose compared to maltose and sucrose

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Mizuki Yamamoto, Akihiro Yasuhara, Naoshi Kondo, Keiichiro Shiraga
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 035101 (2025)
https://doi.org/10.1063/5.0257433
Published: July 2025
View article titled, Slower reorientation of hydration water surrounding trehalose compared to maltose and sucrose
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Journal Articles

Nanoparticles as adsorbents for hydrophobic molecules: Exploring size, pH, and structural dependencies

Open Access
Daniel Doveiko, Karina Kubiak-Ossowska, Yu Chen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024708 (2025)
https://doi.org/10.1063/5.0274630
Published: July 2025
View article titled, Nanoparticles as adsorbents for hydrophobic molecules: Exploring size, pH, and structural dependencies
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Journal Articles

Characteristic curves of water: A force field assessment

Open Access
Tristan Weik, Dennis Alt, Simon Stephan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024117 (2025)
https://doi.org/10.1063/5.0280979
Published: July 2025
View article titled, Characteristic curves of water: A force field assessment
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Journal Articles

Phase separation in a binary mixture of sticky spheres

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D. C. Thakur, Jalim Singh, A. V. Anil Kumar
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024904 (2025)
https://doi.org/10.1063/5.0266285
Published: July 2025
View article titled, Phase separation in a binary mixture of sticky spheres
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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

Enhanced condensate fluidity in modified patchy particle models

Open Access
Alena Taskina, Devika Magan, Simon Dannenberg, Stefan Klumpp
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024108 (2025)
https://doi.org/10.1063/5.0268239
Published: July 2025
View article titled, Enhanced condensate fluidity in modified patchy particle models
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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 article titled, 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

Assessing vibrational frequencies of CO adsorbed on cerium oxide surfaces using SCAN and r2SCAN functionals

Open Access
Alexander Contreras-Payares, Pablo G. Lustemberg, M. Verónica Ganduglia-Pirovano
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024701 (2025)
https://doi.org/10.1063/5.0275424
Published: July 2025
View article titled, Assessing vibrational frequencies of CO adsorbed on cerium oxide surfaces using SCAN and r2SCAN functionals
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Journal Articles

The microscopic dynamics in matrine–fatty acids mixtures: A key to understanding the formation and properties of deep eutectic solvents

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Wanhuang Guo, Zhicheng Ye, Chaoling Qi, Kangfu Zhou, Feifei Wang, Yazhuo Shang, Cheng Lian, Honglai Liu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024503 (2025)
https://doi.org/10.1063/5.0272132
Published: July 2025
View article titled, The microscopic dynamics in matrine–fatty acids mixtures: A key to understanding the formation and properties of deep eutectic solvents
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Journal Articles

The sulfur lone-pair⋯π interaction: The subtle dispersion features of the sulfur interactions in model complexes of disulfides with the heteroaromatic benzofuran

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Liuting Wang, Wenqin Li, Yugao Xu, Fang Shen, Walther Caminati, Alberto Lesarri, Gang Feng
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024302 (2025)
https://doi.org/10.1063/5.0278134
Published: July 2025
View article titled, The sulfur lone-pair⋯π interaction: The subtle dispersion features of the sulfur interactions in model complexes of disulfides with the heteroaromatic benzofuran
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Journal Articles

Direct three-body atom recombination: Halogen atoms

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Rian Koots, Grace Ding, Jesús Pérez-Ríos
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024307 (2025)
https://doi.org/10.1063/5.0275410
Published: July 2025
View article titled, Direct three-body atom recombination: Halogen atoms
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Journal Articles

Infrared spectroscopic characterization of two types of products HSiOH(H2O)n and SiOH(H2O)n (n = 1–3) in the silicon–water reactions

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Wenhui Yan, Shuai Jiang, Shangdong Li, Jianxing Zhuang, Ailin Wang, Hua Xie, Gang Li, Ling Jiang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024311 (2025)
https://doi.org/10.1063/5.0280490
Published: July 2025
View article titled, Infrared spectroscopic characterization of two types of products HSiOH(H2O)n and SiOH(H2O)n (n = 1–3) in the silicon–water reactions
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Journal Articles

The riddle of α-resorcinol revisited—New perspectives on “pocket-like” structure

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Zhenkai Cen, Lingyu Wang, Dongbo Wang, Dandan Han, Junbo Gong
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024704 (2025)
https://doi.org/10.1063/5.0257446
Published: July 2025
View article titled, The riddle of α-resorcinol revisited—New perspectives on “pocket-like” structure
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Journal Articles

Toward an accurate equation of state for hard polyhedron fluids

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J. Škvára, I. Nezbeda
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 014504 (2025)
https://doi.org/10.1063/5.0264106
Published: July 2025
View article titled, Toward an accurate equation of state for hard polyhedron fluids
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