Skip Nav Destination

Issues

Select Decade

Select Year

Issue

Volume 161, Issue 20

21 November 2024

All Issues

Cover Image

Cover Image

ISSN 0021-9606

EISSN 1089-7690

In this Issue

EDITORIALS
COMMUNICATIONS
ARTICLES
LETTERS TO THE EDITOR
- Comments

EDITORIALS

Porous solids for energy applications

In Special Collection: Porous Solids for Energy Applications

Saman Alavi; Livia E. Bove; Niall J. English; Donglin Jiang; Rocio Semino; Amadeu K. Sum

J. Chem. Phys. 161, 200401 (2024) https://doi.org/10.1063/5.0245703

Extract

View articletitled, Porous solids for energy applications

Open the PDF for in another window

COMMUNICATIONS

Encapsulation-induced hypsochromic shift of emission properties from a cationic Ir(III) complex in a hydrogen-bonded organic cage: A theoretical study

In Special Collection: Dynamic Exciton for Materials, Biology and Energy Conversion

Hiroki Uratani; Shinnosuke Horiuchi

J. Chem. Phys. 161, 201101 (2024) https://doi.org/10.1063/5.0238325

Abstract

View articletitled, Encapsulation-induced hypsochromic shift of emission properties from a cationic Ir(III) complex in a hydrogen-bonded organic cage: A theoretical study

Open the PDF for in another window

CHORUS

Revisiting the Green–Kubo relation for friction in nanofluidics

Anna T. Bui; Stephen J. Cox

J. Chem. Phys. 161, 201102 (2024) https://doi.org/10.1063/5.0238363

Abstract

View articletitled, Revisiting the Green–Kubo relation for friction in nanofluidics

Open the PDF for in another window

ARTICLES

Theoretical Methods and Algorithms

Acceleration of rovibrational spectrum calculations through sparsity techniques

Subhasish Das; Guntram Rauhut

J. Chem. Phys. 161, 204101 (2024) https://doi.org/10.1063/5.0240689

Abstract

View articletitled, Acceleration of rovibrational spectrum calculations through sparsity techniques

Open the PDF for in another window

Exploring the exact limits of the real-time equation-of-motion coupled cluster cumulant Green’s functions

In Special Collection: 2024 JCP Emerging Investigators Special Collection

Bo Peng; Himadri Pathak; Ajay Panyala; Fernando D. Vila; John J. Rehr; Karol Kowalski

J. Chem. Phys. 161, 204102 (2024) https://doi.org/10.1063/5.0233339

Abstract

View articletitled, Exploring the exact limits of the real-time equation-of-motion coupled cluster cumulant Green’s functions

Open the PDF for in another window

Comparison of intermediate-range order in GeO₂ glass: Molecular dynamics using machine-learning interatomic potential vs reverse Monte Carlo fitting to experimental data

Kenta Matsutani; Shusuke Kasamatsu; Takeshi Usuki

J. Chem. Phys. 161, 204103 (2024) https://doi.org/10.1063/5.0240087

Abstract

View articletitled, Comparison of intermediate-range order in GeO2 glass: Molecular dynamics using machine-learning interatomic potential vs reverse Monte Carlo fitting to experimental data

Open the PDF for in another window

CHORUS

Interband and intraband transitions, as well as charge mobility in driven two-band model with electron–phonon coupling

Yu Wang; Wenjie Dou

J. Chem. Phys. 161, 204104 (2024) https://doi.org/10.1063/5.0233477

Abstract

View articletitled, Interband and intraband transitions, as well as charge mobility in driven two-band model with electron–phonon coupling

Open the PDF for in another window

TopoLoop: A new tool for chromatin loop detection in live cells via single-particle tracking

In Special Collection: Chromatin Structure and Dynamics: Recent Advancements

Aryan Kokkanti; Andrew Atanasiu; Daniel Kolbin; David Adalsteinsson; Kerry Bloom; Paula A. Vasquez

J. Chem. Phys. 161, 204105 (2024) https://doi.org/10.1063/5.0236090

Abstract

View articletitled, TopoLoop: A new tool for chromatin loop detection in live cells via single-particle tracking

Open the PDF for in another window

Efficient and scalable wave function compression using corner hierarchical matrices

Kenneth O. Berard; Hongji Gao; Alexander Teplukhin; Xiangmin Jiao; Benjamin G. Levine

J. Chem. Phys. 161, 204106 (2024) https://doi.org/10.1063/5.0231409

Abstract

View articletitled, Efficient and scalable wave function compression using corner hierarchical matrices

Open the PDF for in another window

An electronic phase-space Hamiltonian approach for electronic current density and vibrational circular dichroism

Zhen Tao; Titouan Duston; Zheng Pei; Yihan Shao; Jonathan Rawlinson; Robert Littlejohn; Joseph E. Subotnik

J. Chem. Phys. 161, 204107 (2024) https://doi.org/10.1063/5.0233618

Abstract

View articletitled, An electronic phase-space Hamiltonian approach for electronic current density and vibrational circular dichroism

Open the PDF for in another window

Self-consistent approach to the dynamics of excitation energy transfer in multichromophoric systems

Veljko Janković; Tomáš Mančal

J. Chem. Phys. 161, 204108 (2024) https://doi.org/10.1063/5.0237483

Abstract

View articletitled, Self-consistent approach to the dynamics of excitation energy transfer in multichromophoric systems

Open the PDF for in another window

Self-learning path integral hybrid Monte Carlo with mixed ab initio and machine learning potentials for modeling nuclear quantum effects in water

Bo Thomsen; Yuki Nagai; Keita Kobayashi; Ikutaro Hamada; Motoyuki Shiga

J. Chem. Phys. 161, 204109 (2024) https://doi.org/10.1063/5.0230464

Abstract

View articletitled, Self-learning path integral hybrid Monte Carlo with mixed ab initio and machine learning potentials for modeling nuclear quantum effects in water

Open the PDF for in another window

A reaction network model of microscale liquid–liquid phase separation reveals effects of spatial dimension

In Special Collection: 2024 JCP Emerging Investigators Special Collection

Jinyoung Kim; Sean D. Lawley; Jinsu Kim

J. Chem. Phys. 161, 204110 (2024) https://doi.org/10.1063/5.0235456

Abstract

View articletitled, A reaction network model of microscale liquid–liquid phase separation reveals effects of spatial dimension

Open the PDF for in another window

Time-dependent ab initio molecular-orbital decomposition for high-harmonic generation spectroscopy

Marco Marchetta; Chiara Morassut; Julien Toulouse; Emanuele Coccia; Eleonora Luppi

J. Chem. Phys. 161, 204111 (2024) https://doi.org/10.1063/5.0235179

Abstract

View articletitled, Time-dependent ab initio molecular-orbital decomposition for high-harmonic generation spectroscopy

Open the PDF for in another window

Atoms, Molecules, and Clusters

Assessing solvated electron uptake in low-temperature plasma-exposed solutions as a pathway to quantifying plasma electrons

Amal Sebastian; Florent Ducrozet; Cécile Sicard-Roselli; Sylwia Ptasinska

J. Chem. Phys. 161, 204301 (2024) https://doi.org/10.1063/5.0235221

Abstract

View articletitled, Assessing solvated electron uptake in low-temperature plasma-exposed solutions as a pathway to quantifying plasma electrons

Open the PDF for in another window

On the NH stretch ν₁ band of methyleneimine CH₂NH

A. Nejad

J. Chem. Phys. 161, 204302 (2024) https://doi.org/10.1063/5.0236630

Abstract

View articletitled, On the NH stretch ν1 band of methyleneimine CH2NH

Open the PDF for in another window

Borophene nanoclusters: Energetics and structures from analytical potentials

Farideh Zergani; Jorge M. C. Marques; Massimiliano Bartolomei; Fernando Pirani

J. Chem. Phys. 161, 204303 (2024) https://doi.org/10.1063/5.0239149

Abstract

View articletitled, Borophene nanoclusters: Energetics and structures from analytical potentials

Open the PDF for in another window

Liquids, Glasses, and Crystals

Anomalous pressure–density relations and speed of sound in bubbly water systems

In Special Collection: Molecular Dynamics, Methods and Applications 60 Years after Rahman

Jesse L. Prelesnik; Jingyi L. Chen; Krishnan Mahesh; J. Ilja Siepmann

J. Chem. Phys. 161, 204501 (2024) https://doi.org/10.1063/5.0235457

Abstract

View articletitled, Anomalous pressure–density relations and speed of sound in bubbly water systems

Open the PDF for in another window

Force density induced by preferential adsorption in a near-critical binary fluid mixture subject to the Soret effect

Youhei Fujitani

J. Chem. Phys. 161, 204502 (2024) https://doi.org/10.1063/5.0220373

Abstract

View articletitled, Force density induced by preferential adsorption in a near-critical binary fluid mixture subject to the Soret effect

Open the PDF for in another window

Enhanced decoupling of conductivity relaxation from structural relaxation in non-stoichiometric protic ionic liquids involving triflic acid and 2-aminoethyl hydrogen sulfate

Jinhai You; Jessica Mangialetto; Bing-Yu Li; Xu Jia; Runhong Wei; Li Niu; Wim De Borggraeve; Michael Wübbenhorst

J. Chem. Phys. 161, 204503 (2024) https://doi.org/10.1063/5.0226004

Abstract

View articletitled, Enhanced decoupling of conductivity relaxation from structural relaxation in non-stoichiometric protic ionic liquids involving triflic acid and 2-aminoethyl hydrogen sulfate

Open the PDF for in another window

The Kob–Andersen model crystal structure: Genetic algorithms vs spontaneous crystallization

Yu. D. Fomin; N. M. Chtchelkatchev

J. Chem. Phys. 161, 204504 (2024) https://doi.org/10.1063/5.0237306

Abstract

View articletitled, The Kob–Andersen model crystal structure: Genetic algorithms vs spontaneous crystallization

Open the PDF for in another window

Thermodynamic properties of pinned nanobubbles

In Special Collection: Molecular Dynamics, Methods and Applications 60 Years after Rahman

Hongguang Zhang; Zhenjiang Guo; Daan Frenkel; Jure Dobnikar; Xianren Zhang

J. Chem. Phys. 161, 204505 (2024) https://doi.org/10.1063/5.0225131

Abstract

View articletitled, Thermodynamic properties of pinned nanobubbles

Open the PDF for in another window

Long-term relaxation of orientational disorder and structural modifications in molecular nitrogen at high pressure

Oliver Tschauner; Oded Navon; Christian Schmidt; Richard Wirth; Yaakov Weiss; Yael Kempe; Sergei Remennik; Wenjun Liu; Stella Chariton; Vitali B. Prakapenka

J. Chem. Phys. 161, 204506 (2024) https://doi.org/10.1063/5.0219186

Abstract

View articletitled, Long-term relaxation of orientational disorder and structural modifications in molecular nitrogen at high pressure

Open the PDF for in another window

Materials, Surfaces, and Interfaces

Predictions of the interfacial free energy along the coexistence line from single-state calculations

In Special Collection: 2024 JCP Emerging Investigators Special Collection

Ignacio Sanchez-Burgos; Pablo Montero de Hijes; Eduardo Sanz; Carlos Vega; Jorge R. Espinosa

J. Chem. Phys. 161, 204701 (2024) https://doi.org/10.1063/5.0233420

Abstract

View articletitled, Predictions of the interfacial free energy along the coexistence line from single-state calculations

Open the PDF for in another window

Surface potentials of conductors in electrolyte solutions

Olga I. Vinogradova; Elena F. Silkina; Evgeny S. Asmolov

J. Chem. Phys. 161, 204702 (2024) https://doi.org/10.1063/5.0232318

Abstract

View articletitled, Surface potentials of conductors in electrolyte solutions

Open the PDF for in another window

Effect of para-substituents on NC bonding of aryl isocyanide molecules adsorbed on metal surfaces studied by sum frequency generation (SFG) spectroscopy

In Special Collection: Festschrift in honor of Yuen-Ron Shen

Mikio Ito; Hidenori Noguchi; Kohei Uosaki

J. Chem. Phys. 161, 204703 (2024) https://doi.org/10.1063/5.0236548

Abstract

View articletitled, Effect of para-substituents on NC bonding of aryl isocyanide molecules adsorbed on metal surfaces studied by sum frequency generation (SFG) spectroscopy

Open the PDF for in another window

Molecular anatomy of the pressure anisotropy in the interface of one and two component fluids: Local thermodynamic description of the interfacial tension

Takeshi Omori; Yasutaka Yamaguchi

J. Chem. Phys. 161, 204704 (2024) https://doi.org/10.1063/5.0235858

Abstract

View articletitled, Molecular anatomy of the pressure anisotropy in the interface of one and two component fluids: Local thermodynamic description of the interfacial tension

Open the PDF for in another window

CHORUS

The influence of water polarization on slip friction at charged interfaces

Amith Kunhunni; Sleeba Varghese; Sridhar Kumar Kannam; Sarith P. Sathian; Peter J. Daivis; B. D. Todd

J. Chem. Phys. 161, 204705 (2024) https://doi.org/10.1063/5.0232332

Abstract

View articletitled, The influence of water polarization on slip friction at charged interfaces

Open the PDF for in another window

Polymers and Soft Matter

Study of PVAc/EVA polymer series: Influence of the inter-/intra-molecular interaction ratio on the molecular mobility at the glass transition

Jules Trubert; Liubov Matkovska; Allisson Saiter-Fourcin; Laurent Delbreilh

J. Chem. Phys. 161, 204901 (2024) https://doi.org/10.1063/5.0233715

Abstract

View articletitled, Study of PVAc/EVA polymer series: Influence of the inter-/intra-molecular interaction ratio on the molecular mobility at the glass transition

Open the PDF for in another window

Understanding long-range opposite charge repulsion in multivalent salt solutions

Nikhil R. Agrawal; Carlo Carraro; Rui Wang

J. Chem. Phys. 161, 204902 (2024) https://doi.org/10.1063/5.0235611

Abstract

View articletitled, Understanding long-range opposite charge repulsion in multivalent salt solutions

Open the PDF for in another window

Molecular structures of residual solvent in polyacrylonitrile based electrolytes: Implications for conductivity and stability

Lu Lin; Changhao Liu; Robert L. Sacci; X. Chelsea Chen; Benjamin Doughty

J. Chem. Phys. 161, 204903 (2024) https://doi.org/10.1063/5.0233578

Abstract

View articletitled, Molecular structures of residual solvent in polyacrylonitrile based electrolytes: Implications for conductivity and stability

Open the PDF for in another window

Polyelectrolyte brush in a cylindrical pore: A Poisson–Boltzmann theory

Tatiana O. Popova; Mikhail Y. Laktionov; Ekaterina B. Zhulina; Oleg V. Borisov

J. Chem. Phys. 161, 204904 (2024) https://doi.org/10.1063/5.0239026

Abstract

View articletitled, Polyelectrolyte brush in a cylindrical pore: A Poisson–Boltzmann theory

Open the PDF for in another window

Siamese neural network improves the performance of a convolutional neural network in colloidal self-assembly state classification

Andres Lizano-Villalobos; Benjamin Namikas; Xun Tang

J. Chem. Phys. 161, 204905 (2024) https://doi.org/10.1063/5.0244337

Abstract

View articletitled, Siamese neural network improves the performance of a convolutional neural network in colloidal self-assembly state classification

Open the PDF for in another window

When can flexible weak polyelectrolytes be treated as effective rigid objects?

Javier Orradre; Pablo M. Blanco; Sergio Madurga; Francesc Mas; Josep Lluís Garcés

J. Chem. Phys. 161, 204906 (2024) https://doi.org/10.1063/5.0233986

Abstract

View articletitled, When can flexible weak polyelectrolytes be treated as effective rigid objects?

Open the PDF for in another window

Understanding orientational disorder in crystalline assemblies of hard convex polyhedra

Sumitava Kundu; Kaustav Chakraborty; Avisek Das

J. Chem. Phys. 161, 204907 (2024) https://doi.org/10.1063/5.0233373

Abstract

View articletitled, Understanding orientational disorder in crystalline assemblies of hard convex polyhedra

Open the PDF for in another window

LETTERS TO THE EDITOR

Comments

Comment on “Molecular hypergraph neural networks” [J. Chem. Phys. 160, 144307 (2024)]

Nicholas Casetti; Pragnay Nevatia; Junwu Chen; Philippe Schwaller; Connor W. Coley

J. Chem. Phys. 161, 207101 (2024) https://doi.org/10.1063/5.0239722

Extract

View articletitled, Comment on “Molecular hypergraph neural networks” [J. Chem. Phys. 160, 144307 (2024)]

Open the PDF for in another window

Submit your article

Sign up for alerts

RSS

Current Issue RSS Feed

Open Issues RSS Feed

Most Read
Most Cited

DeePMD-kit v2: A software package for deep potential models

Jinzhe Zeng, Duo Zhang, et al.

Theoretically grounded approaches to account for polarization effects in fixed-charge force fields

Miguel Jorge

CREST—A program for the exploration of low-energy molecular chemical space

Philipp Pracht, Stefan Grimme, et al.

Issues

Cover Image

EDITORIALS

COMMUNICATIONS

ARTICLES

Theoretical Methods and Algorithms

Atoms, Molecules, and Clusters

Liquids, Glasses, and Crystals

Materials, Surfaces, and Interfaces

Polymers and Soft Matter

LETTERS TO THE EDITOR

Comments

RSS

Resources

Explore

pubs.aip.org

Connect with AIP Publishing

This Feature Is Available To Subscribers Only