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Current Issue
Volume 162,
Issue 2,
14 January 2025

Focus and Coverage

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.

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Editor's Picks
Research Article
Alessandro Simon, Luc Belloni et al.
We investigate the orientational properties of a homogeneous and inhomogeneous tetrahedral four-patch fluid (Bol–Kern–Frenkel model). Using integral equations, either (i) HNC or (ii) a modified HNC ...
Rapid Communication
Thijs van Westen, Gernot Bauer et al.
Effective potential methods, obtained by applying a quantum correction to a classical pair potential, are widely used for describing the thermophysical properties of fluids with mild nuclear quantum ...
Research Article
Irén Simkó, Peter M. Felker et al.
The water trimer, as the smallest water cluster in which the three-body interactions can manifest, is arguably the most important hydrogen-bonded trimer. Accurate, fully coupled quantum treatment of ...
Most Recent
Research Article
Philip M. Nelson, C. David Sherrill
We present pyVPT2, a program to perform second-order vibrational perturbation theory (VPT2) computations to obtain anharmonic vibrational frequencies. This program is written in Python and can ...
Perspective
Xianwei Wang, Danyang Xiong et al.
Molecular dynamics simulations are pivotal in elucidating the intricate properties of biological molecules. Nonetheless, the reliability of their outcomes hinges on the precision of the molecular ...
Research Article
Jannis Erhard, Egor Trushin et al.
Methods based on density-functional theory usually treat open-shell atoms and molecules within the spin-unrestricted Kohn–Sham (KS) formalism, which breaks symmetries in real and spin space. Symmetry ...
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