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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
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December 09 2024
Nils E. Strand, Schuyler B. Nicholson et al.
Transition path theory (TPT) offers a powerful formalism for extracting the rate and mechanism of rare dynamical transitions between metastable states. Most applications of TPT either focus on ...
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December 02 2024
Hidefumi Naito, Tomonari Sumi et al.
The hydrophobic interaction, often combined with the hydrophilic or ionic interactions, makes the behavior of aqueous solutions very rich and plays an important role in biological systems. ...
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November 22 2024
Bo Peng, Himadri Pathak et al.
In this paper, we analyze the properties of the recently proposed real-time equation-of-motion coupled-cluster (RT-EOM-CC) cumulant Green’s function approach [Rehr et al., J. Chem. Phys. 152 , ...
Editor's Picks
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November 20 2024
Tina Hecksher, Kristine Niss
In a recent paper, Di Lisio et al. [J. Chem. Phys. 159 , 064505 (2023)] analyzed a series of temperature down-jumps using the single-parameter aging (SPA) ansatz combined with a specific assumption ...
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November 18 2024
Peyton Roden, Jonathan J. Foley, IV
Experimental demonstrations of modified chemical structure and reactivity under strong light–matter coupling have spurred theoretical and computational efforts to uncover underlying mechanisms. Ab ...
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November 18 2024
Florence Szczepaniak, François Dehez et al.
Molecular dynamics (MD) simulations based on detailed all-atom models offer a powerful approach to study the structure and dynamics of biological membranes. However, the complexity of biological ...
Most Recent
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December 11 2024
Juana Vázquez Quesada, Sarah Bernart et al.
A benchmark model that combines an embedded-cluster approach for ionic surfaces with wavefunction-based methods to predict the vibrational frequencies of molecules adsorbed on surfaces is presented. ...
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December 11 2024
Wen-Ting Chu, Jin Wang
Lung cancer is one of the most common cancers in humans. However, there is still a need to understand the underlying mechanisms of a normal cell developing into a cancer cell. Here, we develop the ...
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December 11 2024
Eric J. Smoll, Jr., Brian D. Patterson et al.
Experimental validation of complex microkinetic models derived from quantum chemistry is crucial for the advancement of bottom-up approaches to heterogeneous catalysis. State-of-the-art ...
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.