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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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January 15 2025
Chih-En Shen, Hung-Sheng Tsai et al.
The quantum-electrodynamic non-adiabatic emission (QED-NAE) is a type of radiatively assisted vibronic de-excitation due to electromagnetic vacuum fluctuations on non-adiabatic processes. Building on ...
Research Article
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January 08 2025
Jia-Xin Zhu, Jun Cheng et al.
The dielectric constant, although a simplified concept when considering atomic scales, enters many mean-field, electrochemical interface models and constant potential models as an important ...
Research Article
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January 02 2025
Zeke A. Piskulich, Qiang Cui
The computational spectroscopy of water has proven to be a powerful tool for probing the structure and dynamics of chemical systems and for providing atomistic insight into experimental vibrational ...
Editor's Picks
Research Article
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January 16 2025
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
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January 15 2025
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
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January 15 2025
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
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January 17 2025
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
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January 16 2025
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
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January 16 2025
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 ...
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
Beyond the Debye–Hückel limit: Toward a general theory for concentrated electrolytes
Mohammadhasan Dinpajooh, Nadia N. Intan, et al.