The Journal of Chemical Physics

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Current Issue

Volume 161,

Issue 9,

7 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

| September 09 2024

Molecular picture of electric double layers with weakly adsorbed water

Mei Jia, Junyi Wang et al.

Water adsorption energy, E_ads, is a key physical quantity in sustainable chemical technologies such as (photo)electrocatalytic water splitting, water desalination, and water harvesting. In many of ...

Research Article

| September 03 2024

Balancing thermodynamic stability, dynamics, and kinetics in phase separation of intrinsically disordered proteins

Guoqing Zhang, Xiakun Chu

Intrinsically disordered proteins (IDPs) are prevalent participants in liquid–liquid phase separation due to their inherent potential for promoting multivalent binding. Understanding the underlying ...

Research Article

| August 28 2024

The wetting of H₂O by CO₂

Samuel G. H. Brookes, Venkat Kapil et al.

Biphasic interfaces are complex but fascinating regimes that display a number of properties distinct from those of the bulk. The CO₂–H₂O interface, in particular, has been the subject of a number of ...

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Editor's Picks

Rapid Communication

| September 09 2024

The significance of fuzzy boundaries of the barrier regions in single-molecule measurements of failed barrier crossing attempts

Alexander M. Berezhkovskii, Dmitrii E. Makarov

A recent ground-breaking experimental study [Lyons et al., Phys. Rev. X 14 (1), 011017 (2024)] reports on measuring the temporal duration and the spatial extent of failed attempts to cross an ...

Research Article

| September 09 2024

Accelerated convergence via adiabatic sampling for adsorption and desorption processes

Caroline Desgranges, Jerome Delhommelle

Under isothermal conditions, phase transitions occur through a nucleation event when conditions are sufficiently close to coexistence. The formation of a nucleus of the new phase requires the system ...

Research Article

| September 04 2024

Beyond the “spine of hydration”: Chiral SFG spectroscopy detects DNA first hydration shell and base pair structures

Ethan A. Perets, Daniel Konstantinovsky et al.

Experimental methods capable of selectively probing water at the DNA minor groove, major groove, and phosphate backbone are crucial for understanding how hydration influences DNA structure and ...

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Most Recent

Research Article

| September 09 2024

A classical density functional theory for solvation across length scales

Anna T. Bui, Stephen J. Cox

A central aim of multiscale modeling is to use results from the Schrödinger equation to predict phenomenology on length scales that far exceed those of typical molecular correlations. In this work, ...

Research Article

| September 09 2024

Molecular dynamics simulation for phase transition of CsPbI₃ perovskite with the Buckingham potential

Chuan-Xin Cui, Jin-Wu Jiang

The CsPbI₃ perovskite is a promising candidate for photovoltaic applications, for which several critical phase transitions govern both its efficiency and stability. Large-scale molecular dynamics ...

Research Article

| September 09 2024

Simulating temperature and tautomeric effects for vibrationally resolved XPS of biomolecules: Combining time-dependent and time-independent approaches to fingerprint carbonyl groups

Minrui Wei, Junxiang Zuo et al.

Carbonyl groups (C=O) play crucial roles in the photophysics and photochemistry of biological systems. O1s x-ray photoelectron spectroscopy allows for targeted investigation of the C=O group, and the ...

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