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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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February 10 2025
Xinwei Ji, Zheng Pei et al.
Among various types of chromophore–solvent interactions, the entanglement of chromophore and solvent orbitals, when significant, can cause the chromophore frontier orbitals to spread over to nearby ...
Research Article
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February 06 2025
Abdul Rashid Umar, Christopher Grieco
Charge conductivity in conducting polymers is typically improved by increasing carrier density via chemical oxidation. However, the resulting electrostatic stabilization of the carriers by the dopant ...
Perspective
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February 03 2025
Ryuzi Katoh
The most important primary process in solar energy conversion systems is photo-induced charge separation. This Perspective summarizes our current understanding of the photoionization-induced charge ...
Editor's Picks
Research Article
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February 11 2025
Damien Toquer, Lydéric Bocquet et al.
Recent experimental advances in nanofluidics have allowed to explore ion transport across molecular-scale pores, in particular, for iontronic applications. Two-dimensional nanochannels—in which a ...
Research Article
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February 04 2025
Peter Hamm
First steps toward a molecular dynamics (MD) implementation in a cluster of field-programmable gate arrays (FPGAs) are presented, reaching a simulation speed of a few microseconds/day. The nodes in ...
Research Article
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February 04 2025
Solmaz Azimi, Emilio Gallicchio
We present an analytical description of the Alchemical Transfer Method (ATM) for molecular binding using the Potential Distribution Theory (PDT) formalism. ATM models the binding free energy by ...
Most Recent
Research Article
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February 14 2025
Bikash Kanungo, Soumi Tribedi et al.
The Ryabinkin–Kohut–Staroverov (RKS) and Kanungo–Zimmerman–Gavini (KZG) methods offer two approaches to find exchange-correlation (XC) potentials from ground state densities. The RKS method utilizes ...
Research Article
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February 13 2025
Maria-Andreea Filip, Pablo López Ríos et al.
We explore the applicability of the transcorrelated method to the elements in the second row of the periodic table. We use transcorrelated Hamiltonians in conjunction with full configuration ...
Editorial
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February 13 2025
Y. R. Shen
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
CREST—A program for the exploration of low-energy molecular chemical space
Philipp Pracht, Stefan Grimme, et al.
Freezing point depression of salt aqueous solutions using the Madrid-2019 model
Cintia P. Lamas, Carlos Vega, et al.