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The Journal of Chemical Physics is an international journal that publishes cutting edge research in all areas of modern physical chemistry and chemical physics. The Journal also publishes brief communications of significant new findings, perspectives on the latest advances in the field, and Special Topics.
Featured Articles
Research Article
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September 28 2023
Tanooj Shah, Kamron Fazel et al.
Precise prediction of phase diagrams in molecular dynamics simulations is challenging due to the simultaneous need for long time and large length scales and accurate interatomic potentials. We show ...
Research Article
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September 27 2023
Alea Miako Tokita, Jörg Behler
The introduction of modern Machine Learning Potentials (MLPs) has led to a paradigm change in the development of potential energy surfaces for atomistic simulations. By providing efficient access to ...
Research Article
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September 19 2023
Meng Li, Preetika Karnal et al.
Cutting of soft materials is a complex problem, which is still not well understood at the fundamental level, especially for soft materials. The cutting process we consider is slicing, which starts ...
Editor's Picks
Research Article
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September 19 2023
Lisa Sappl, Christos N. Likos et al.
The simulation of polymer solutions often requires the development of methods that accurately include hydrodynamic interactions. Resolution on the atomistic scale is too computationally expensive to ...
Research Article
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September 19 2023
Alberto Giacomello
The liquid-to-vapor transition can occur under unexpected conditions in nanopores, opening the door to fundamental questions and new technologies. The physics of boiling in confinement is ...
Research Article
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September 15 2023
Zhiqiang Shen, Jan-Michael Y. Carrillo et al.
The collective density–density and hydrostatic pressure–pressure correlations of glass-forming liquids are spatiotemporally mapped out using molecular dynamics simulations. It is shown that the sharp ...
Most Recent
Research Article
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September 28 2023
Hideaki Takahashi
In a recent study, we developed a kinetic-energy density functional that can be utilized in orbital-free quantum mechanical/molecular mechanical (OF-QM/MM) simulations. The functional includes the ...
Research Article
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September 28 2023
Tanooj Shah, Kamron Fazel et al.
Precise prediction of phase diagrams in molecular dynamics simulations is challenging due to the simultaneous need for long time and large length scales and accurate interatomic potentials. We show ...
Research Article
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September 28 2023
Takefumi Yamashita, Naoaki Miyamura et al.
The effect of the presence of Ar on the isomerization reaction HCN ⇄ CNH is investigated via machine learning. After the potential energy surface function is developed based on the ...
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