Skip Nav Destination
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.
Featured Articles
Research Article
|
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
|
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 ...
Research Article
|
January 22 2025
Thusitha S. Jayasekara, Cadence Miller et al.
The first ground-state rotational spectrum of 3-methylstyrene (3MS) was measured by Fourier transform microwave spectroscopy under supersonic jet-cooled conditions. Transitions were assigned for two ...
Editor's Picks
Research Article
|
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 ...
Research Article
|
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
|
January 22 2025
Patrick G. Sahrmann, Gregory A. Voth
Bottom-up coarse-grained (CG) modeling is an effective means of bypassing the limited spatiotemporal scales of conventional atomistic molecular dynamics while retaining essential information from the ...
Most Recent
Research Article
|
February 06 2025
Mónica K. Espinoza Cangahuala, Sundar Raj Krishnaswamy et al.
Self-assembling amphiphilic cyanine dyes, such as C8S3, are promising candidates for energy storage and optoelectronic applications due to their efficient energy transport properties. C8S3 is known ...
Research Article
|
February 06 2025
Tatsuma Oishi, Yusuke Koide et al.
Reverse nonequilibrium molecular dynamics (RNEMD) simulations impose a flux by swapping the velocities of two particles. This method allows for the calculation of transport coefficients, such as ...
Research Article
|
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 ...
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.
Dielectric profile at the Pt(111)/water interface
Jia-Xin Zhu, Jun Cheng, et al.