The Journal of Chemical Physics

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Current Issue

Volume 161,

Issue 12,

28 September 2024

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.

Editor-in-Chief

Tianquan (Tim) Lian

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Featured Articles

Research Article

| October 03 2024

A spectrometer design that eliminates incoherent mixing signals in 2D action spectroscopies

Zachary M. Faitz, Dasol Im et al.

Action spectroscopies use a readout created by the action of light on the molecules or material rather than optical absorption. Ultrafast 2D photocurrent and 2D fluorescence spectroscopies are two ...

Research Article

| September 27 2024

Blueshift or redshift? Effect of hydrogen bonding interactions on the C≡N stretching frequency of 5-cyanoindole

Yuyao Yang, Ruoqi Zhao et al.

The nitrile (C≡N) stretching vibration is widely used as a site-specific environmental probe of proteins and, as such, many computational studies have been used to investigate the factors that affect ...

Rapid Communication

| September 25 2024

Influence of interstitial cluster families on post-synthesis defect manipulation and purification of oxides using submerged surfaces

Heonjae Jeong, Edmund G. Seebauer

Injection of interstitial atoms by specially prepared surfaces submerged in liquid water near room temperature offers an attractive approach for post-synthesis defect manipulation and isotopic ...

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Editor's Picks

Rapid Communication

| October 03 2024

Density isobar of water and melting temperature of ice: Assessing common density functionals

Pablo Montero de Hijes, Christoph Dellago et al.

We investigate the density isobar of water and the melting temperature of ice using six different density functionals. Machine-learning potentials are employed to ensure computational affordability. ...

Research Article

| October 02 2024

Test of universality at first order phase transitions: The Lebwohl–Lasher model

Aojie Xue, Jiahao Xu et al.

Finite size scaling for a first order phase transition, where a continuous symmetry is broken, is tested using an approximation of Gaussian probability distributions with a phenomenological ...

Rapid Communication

| October 01 2024

Insights into glass surface dynamics from fast scanning calorimetry studies of softening and vaporization of ultrathin molecular films

Rinipal Kaur, Abigail Ladau et al.

Chemical and physical processes on the surfaces of amorphous solids have been the focus of many studies over the past decades. These studies have established that dynamics in a thin layer near a ...

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Research Article

| October 04 2024

Determining the chemical ordering in nanoalloys by considering atomic coordination types

Riccardo Farris, Konstantin M. Neyman et al.

The energetically most favorable chemical ordering of bimetallic nanoparticles can be characterized by combining global optimization algorithms and surrogate energy models. The latter approximate the ...

Research Article

| October 04 2024

PyCI: A Python-scriptable library for arbitrary determinant CI

Michelle Richer, Gabriela Sánchez-Díaz et al.

PyCI is a free and open-source Python library for setting up and running arbitrary determinant-driven configuration interaction (CI) computations, as well as their generalizations to cases where the ...

Research Article

| October 04 2024

Analysis of mapping atomic models to coarse-grained resolution

Katherine M. Kidder, W. G. Noid

Low-resolution coarse-grained (CG) models provide significant computational and conceptual advantages for simulating soft materials. However, the properties of CG models depend quite sensitively upon ...

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