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REVIEWS

Composite nanoparticle-metal-organic frameworks for SERS sensing

In Special Collection: 40 Years of Colloidal Nanocrystals in JCP

Tolga Zorlu; Miguel A. Correa-Duarte; Ramon A. Alvarez-Puebla

J. Chem. Phys. 158, 171001 (2023) https://doi.org/10.1063/5.0144695

Abstract

View articletitled, Composite nanoparticle-metal-organic frameworks for SERS sensing

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COMMUNICATIONS

Scalar Breit interaction for molecular calculations

Shichao Sun; Jordan Ehrman; Tianyuan Zhang; Qiming Sun; Kenneth G. Dyall; Xiaosong Li

J. Chem. Phys. 158, 171101 (2023) https://doi.org/10.1063/5.0144359

Abstract

View articletitled, Scalar Breit interaction for molecular calculations

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CHORUS

ARTICLES

Theoretical Methods and Algorithms

Calculation of the ELF in the excited state with single-determinant methods

Andrea Echeverri; Miguel Gallegos; Tatiana Gómez; Ángel Martín Pendás; Carlos Cárdenas

J. Chem. Phys. 158, 174101 (2023) https://doi.org/10.1063/5.0142918

Abstract

View articletitled, Calculation of the ELF in the excited state with single-determinant methods

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Size-dependent errors in real-time electron density propagation

Karnamohit Ranka; Christine M. Isborn

J. Chem. Phys. 158, 174102 (2023) https://doi.org/10.1063/5.0142515

Abstract

View articletitled, Size-dependent errors in real-time electron density propagation

Supplementary Material

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CHORUS

Simulating optical linear absorption for mesoscale molecular aggregates: An adaptive hierarchy of pure states approach

In Special Collection: Celebrating 25 Years of Two-dimensional Infrared (2D IR) Spectroscopy , JCP Editors’ Choice 2023

Tarun Gera; Lipeng Chen; Alexander Eisfeld; Jeffrey R. Reimers; Elliot J. Taffet; Doran I. G. B. Raccah

J. Chem. Phys. 158, 174103 (2023) https://doi.org/10.1063/5.0141882

Abstract

View articletitled, Simulating optical linear absorption for mesoscale molecular aggregates: An adaptive hierarchy of pure states approach

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CHORUS

A Gaussian field approach to the planar electric double layer structures in electrolyte solutions

Tiejun Xiao; Xueyu Song

J. Chem. Phys. 158, 174104 (2023) https://doi.org/10.1063/5.0138568

Abstract

View articletitled, A Gaussian field approach to the planar electric double layer structures in electrolyte solutions

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CHORUS

Estimation of frequency factors for the calculation of kinetic isotope effects from classical and path integral free energy simulations

Timothy J. Giese; Darrin M. York

J. Chem. Phys. 158, 174105 (2023) https://doi.org/10.1063/5.0147218

Abstract

View articletitled, Estimation of frequency factors for the calculation of kinetic isotope effects from classical and path integral free energy simulations

Supplementary Material

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Nuclear magnetic resonance signal decay in the presence of a background gradient: Normal and anomalous diffusion

G. Costantini; S. Capuani; F. A. Farrelly; A. Taloni

J. Chem. Phys. 158, 174106 (2023) https://doi.org/10.1063/5.0148175

Abstract

View articletitled, Nuclear magnetic resonance signal decay in the presence of a background gradient: Normal and anomalous diffusion

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Symmetrized non-decomposable approximations of the non-additive kinetic energy functional

Elias Polak; Tanguy Englert; Martin J. Gander; Tomasz A. Wesolowski

J. Chem. Phys. 158, 174107 (2023) https://doi.org/10.1063/5.0143602

Abstract

View articletitled, Symmetrized non-decomposable approximations of the non-additive kinetic energy functional

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CISS effect: Magnetocurrent–voltage characteristics with Coulomb interactions. II

In Special Collection: Chiral Induced Spin Selectivity

K. H. Huisman; J. B. M. Y. Heinisch; J. M. Thijssen

J. Chem. Phys. 158, 174108 (2023) https://doi.org/10.1063/5.0148748

Abstract

View articletitled, CISS effect: Magnetocurrent–voltage characteristics with Coulomb interactions. II

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Prediction of surface reconstructions using MAGUS

Yu Han; Junjie Wang; Chi Ding; Hao Gao; Shuning Pan; Qiuhan Jia; Jian Sun

J. Chem. Phys. 158, 174109 (2023) https://doi.org/10.1063/5.0142281

Abstract

View articletitled, Prediction of surface reconstructions using MAGUS

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Analytical approximation to the local softness and hypersoftness and to their applications as reactivity indicators

Piotr Ordon; Jarosław Zaklika; Jerzy Hładyszowski; Ludwik Komorowski

J. Chem. Phys. 158, 174110 (2023) https://doi.org/10.1063/5.0142656

Abstract

View articletitled, Analytical approximation to the local softness and hypersoftness and to their applications as reactivity indicators

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Semiclassical treatment of Feshbach resonances by transfer matrices

Kenneth G. Kay

J. Chem. Phys. 158, 174111 (2023) https://doi.org/10.1063/5.0147164

Abstract

View articletitled, Semiclassical treatment of Feshbach resonances by transfer matrices

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Analytic first-order derivatives of CASPT2 with IPEA shift

Yoshio Nishimoto

J. Chem. Phys. 158, 174112 (2023) https://doi.org/10.1063/5.0147611

Abstract

View articletitled, Analytic first-order derivatives of CASPT2 with IPEA shift

Supplementary Material

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Learning to evolve structural ensembles of unfolded and disordered proteins using experimental solution data

In Special Collection: Machine Learning Hits Molecular Simulations , JCP Editors’ Choice 2023

Oufan Zhang; Mojtaba Haghighatlari; Jie Li; Zi Hao Liu; Ashley Namini; João M. C. Teixeira; Julie D. Forman-Kay; Teresa Head-Gordon

J. Chem. Phys. 158, 174113 (2023) https://doi.org/10.1063/5.0141474

Abstract

View articletitled, Learning to evolve structural ensembles of unfolded and disordered proteins using experimental solution data

Supplementary Material

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Noether’s second theorem and covariant field theory of mechanical stresses in inhomogeneous ionic liquids

In Special Collection: 2023 JCP Emerging Investigators Special Collection

Petr E. Brandyshev; Yury A. Budkov

J. Chem. Phys. 158, 174114 (2023) https://doi.org/10.1063/5.0148466

Abstract

View articletitled, Noether’s second theorem and covariant field theory of mechanical stresses in inhomogeneous ionic liquids

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Trade-offs between number fluctuations and response in nonequilibrium chemical reaction networks

Hyun-Myung Chun; Jordan M. Horowitz

J. Chem. Phys. 158, 174115 (2023) https://doi.org/10.1063/5.0148662

Abstract

View articletitled, Trade-offs between number fluctuations and response in nonequilibrium chemical reaction networks

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CHORUS

Atoms, Molecules, and Clusters

Theoretical insight on the charge transport properties: The formation of “head-to-tail” and “head-to-head” stacking of asymmetric aryl anthracene derivatives

Xiao-Qi Sun; Gui-Ya Qin; Hui-Yuan Li; Heng-Yu Jin; Rui Wang; Hui Li; Ai-Min Ren; Jing-Fu Guo

J. Chem. Phys. 158, 174301 (2023) https://doi.org/10.1063/5.0139904

Abstract

View articletitled, Theoretical insight on the charge transport properties: The formation of “head-to-tail” and “head-to-head” stacking of asymmetric aryl anthracene derivatives

Supplementary Material

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Quantum modeling, beyond secularity, of the collisional dissipation of molecular alignment using the energy-corrected sudden approximation

M. Bournazel; J. Ma; F. Billard; E. Hertz; J. Wu; C. Boulet; O. Faucher; J.-M. Hartmann

J. Chem. Phys. 158, 174302 (2023) https://doi.org/10.1063/5.0150002

Abstract

View articletitled, Quantum modeling, beyond secularity, of the collisional dissipation of molecular alignment using the energy-corrected sudden approximation

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Recombination of vibrationally cold $N_{2}^{+}$ ions with electrons

L. Uvarova; S. Rednyk; P. Dohnal; M. Kassayová; S. Saito; Š. Roučka; R. Plašil; R. Johnsen; J. Glosík

J. Chem. Phys. 158, 174303 (2023) https://doi.org/10.1063/5.0149110

Abstract

View articletitled, Recombination of vibrationally cold <math xmlns="http://www.w3.org/1998/Math/MathML"><msubsup xmlns=""><mrow><mi mathvariant="normal">N</mi></mrow><mrow><mn>2</mn></mrow><mrow><mo>+</mo></mrow></msubsup></math> ions with electrons

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Observation of the electronic band system 2³Σ_g⁻–a³Π_u of C₂ in the vacuum ultraviolet region

Tonghui Yin; Liying Ma; Min Cheng; Hong Gao

J. Chem. Phys. 158, 174304 (2023) https://doi.org/10.1063/5.0149708

Abstract

View articletitled, Observation of the electronic band system 23Σg−–a3Πu of C2 in the vacuum ultraviolet region

Supplementary Material

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Cooling dynamics of energized naphthalene and azulene radical cations

Jason W. L. Lee; Mark H. Stockett; Eleanor K. Ashworth; José E. Navarro Navarrete; Eva Gougoula; Diksha Garg; MingChao Ji; Boxing Zhu; Suvasthika Indrajith; Henning Zettergren; Henning T. Schmidt; James N. Bull

J. Chem. Phys. 158, 174305 (2023) https://doi.org/10.1063/5.0147456

Abstract

View articletitled, Cooling dynamics of energized naphthalene and azulene radical cations

Supplementary Material

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Electron hopping heat transport in molecules

Galen T. Craven; Abraham Nitzan

J. Chem. Phys. 158, 174306 (2023) https://doi.org/10.1063/5.0144248

Abstract

View articletitled, Electron hopping heat transport in molecules

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CHORUS

Spectroscopic characterization of [H, Cl, S, O] molecular system: Potential candidate for detection in Venus atmosphere

Tarek Trabelsi; Joseph S. Francisco

J. Chem. Phys. 158, 174307 (2023) https://doi.org/10.1063/5.0146450

Abstract

View articletitled, Spectroscopic characterization of [H, Cl, S, O] molecular system: Potential candidate for detection in Venus atmosphere

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Ligand and solvent effects on the absorption spectra of CdS magic-sized clusters

In Special Collection: 40 Years of Colloidal Nanocrystals in JCP

Zifei Chen; Anjay Manian; Yihan Dong; Salvy P. Russo; Paul Mulvaney

J. Chem. Phys. 158, 174308 (2023) https://doi.org/10.1063/5.0147609

Abstract

View articletitled, Ligand and solvent effects on the absorption spectra of CdS magic-sized clusters

Supplementary Material

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Resonance-state selective photodissociation dynamics of OCS + hv → CS(X¹Σ⁺) + O(³P_j=2,1,0) via the 2¹Σ⁺ state

Qian Liu; Zheng Li; Peng Liu; Xueming Yang; Shengrui Yu

J. Chem. Phys. 158, 174309 (2023) https://doi.org/10.1063/5.0150850

Abstract

View articletitled, Resonance-state selective photodissociation dynamics of OCS + hv → CS(X1Σ+) + O(3Pj=2,1,0) via the 21Σ+ state

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Hyperfine-resolved spectra of HDS together with a global ro-vibrational analysis

Mattia Melosso; Ningjing Jiang; Jürgen Gauss; Cristina Puzzarini

J. Chem. Phys. 158, 174310 (2023) https://doi.org/10.1063/5.0148810

Abstract

View articletitled, Hyperfine-resolved spectra of HDS together with a global ro-vibrational analysis

Supplementary Material

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Solvation of magnesium chloride dimer in water: The case of anionic and neutral clusters

Zhiyou Wei; Hongguang Xu; Xiling Xu; Gang Feng; Weijun Zheng; Tao Li

J. Chem. Phys. 158, 174311 (2023) https://doi.org/10.1063/5.0146319

Abstract

View articletitled, Solvation of magnesium chloride dimer in water: The case of anionic and neutral clusters

Supplementary Material

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Ab initio spectroscopy and thermochemistry of diatomic platinum hydride, PtH

Karl K. Irikura

J. Chem. Phys. 158, 174312 (2023) https://doi.org/10.1063/5.0145567

Abstract

View articletitled, Ab initio spectroscopy and thermochemistry of diatomic platinum hydride, PtH

Supplementary Material

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CHORUS

Thermal decomposition of trimethylindium and indium trisguanidinate precursors for InN growth: An ab initio and kinetic modeling study

Giane B. Damas; Karl Rönnby; Henrik Pedersen; Lars Ojamäe

J. Chem. Phys. 158, 174313 (2023) https://doi.org/10.1063/5.0148070

Abstract

View articletitled, Thermal decomposition of trimethylindium and indium trisguanidinate precursors for InN growth: An ab initio and kinetic modeling study

Supplementary Material

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Liquids, Glasses, and Crystals

“Sounding” out crystal nuclei—A mathematical-physical and experimental investigation

In Special Collection: Nucleation: Current Understanding Approaching 150 Years After Gibbs

Megan J. Povey; Rammile Ettelaie; Ken Lewtas; Andy Price; Xiaojun Lai; Fei Sheng

J. Chem. Phys. 158, 174501 (2023) https://doi.org/10.1063/5.0139811

Abstract

View articletitled, “Sounding” out crystal nuclei—A mathematical-physical and experimental investigation

Supplementary Material

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Non-phononic density of states of two-dimensional glasses revealed by random pinning

Kumpei Shiraishi; Hideyuki Mizuno; Atsushi Ikeda

J. Chem. Phys. 158, 174502 (2023) https://doi.org/10.1063/5.0142648

Abstract

View articletitled, Non-phononic density of states of two-dimensional glasses revealed by random pinning

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Dielectric relaxation and dielectric decrement in ionic acetamide deep eutectic solvents: Spectral decomposition and comparison with experiments

Dhrubajyoti Maji; Ranjit Biswas

J. Chem. Phys. 158, 174503 (2023) https://doi.org/10.1063/5.0147378

Abstract

View articletitled, Dielectric relaxation and dielectric decrement in ionic acetamide deep eutectic solvents: Spectral decomposition and comparison with experiments

Supplementary Material

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Non-simple flow behavior in a polar van der Waals liquid: Structural relaxation under scrutiny

S. Arrese-Igor; A. Alegría; J. Colmenero

J. Chem. Phys. 158, 174504 (2023) https://doi.org/10.1063/5.0145433

Abstract

View articletitled, Non-simple flow behavior in a polar van der Waals liquid: Structural relaxation under scrutiny

Supplementary Material

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Materials, Surfaces, and Interfaces

Hyphenated DEMS and ATR-SEIRAS techniques for in situ multidimensional analysis of lithium-ion batteries and beyond

In Special Collection: In situ and Operando Characterization , JCP Editors’ Choice 2023

Long Pang; Zhiwei Zhao; Xian-Yin Ma; Wen-Bin Cai; Limin Guo; Shaojun Dong; Chuntai Liu; Zhangquan Peng

J. Chem. Phys. 158, 174701 (2023) https://doi.org/10.1063/5.0144635

Abstract

View articletitled, Hyphenated DEMS and ATR-SEIRAS techniques for in situ multidimensional analysis of lithium-ion batteries and beyond

Supplementary Material

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Sliding friction on ice

In Special Collection: Adhesion and Friction

N. Miyashita; A. E. Yakini; W. Pyckhout-Hintzen; B. N. J. Persson

J. Chem. Phys. 158, 174702 (2023) https://doi.org/10.1063/5.0147524

Abstract

View articletitled, Sliding friction on ice

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Wettability gradient-driven droplets with an applied external force

In Special Collection: Chemical Physics of Controlled Wettability and Super Surfaces

Leon Topp; Lena Haddick; Dominik Mählmann; Andreas Heuer

J. Chem. Phys. 158, 174703 (2023) https://doi.org/10.1063/5.0146910

Abstract

View articletitled, Wettability gradient-driven droplets with an applied external force

Supplementary Material

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Photostability of blue phosphorescent films on plasmonic surfaces

Catrice M. Carter; Kelsey M. Gwynne; Rahma Leil; Zeqing Shen; Zhongkai Cheng; Nasir Javed; Cindy Kumah; Eshana Bethur; Dylan Santa; Chenguang D. Wang; Deirdre M. O’Carroll

J. Chem. Phys. 158, 174704 (2023) https://doi.org/10.1063/5.0137574

Abstract

View articletitled, Photostability of blue phosphorescent films on plasmonic surfaces

Supplementary Material

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CHORUS

Correlated factors for Li-ion migration in ionic conductors with the fcc anion sublattice

In Special Collection: Chemical Physics of Electrochemical Energy Materials

Runxin Ouyang; Zhenming Xu; Hong Zhu

J. Chem. Phys. 158, 174705 (2023) https://doi.org/10.1063/5.0140110

Abstract

View articletitled, Correlated factors for Li-ion migration in ionic conductors with the fcc anion sublattice

Supplementary Material

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InP quantum dots: Stoichiometry regulates carrier dynamics

In Special Collection: 40 Years of Colloidal Nanocrystals in JCP

B. Manoj; Devika Rajan; K. George Thomas

J. Chem. Phys. 158, 174706 (2023) https://doi.org/10.1063/5.0146484

Abstract

View articletitled, InP quantum dots: Stoichiometry regulates carrier dynamics

Supplementary Material

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Decomposition of methanol-d₄ on a thin film of Al₂O₃/NiAl(100) under near-ambient-pressure conditions

Guan-Jr Liao; Wen-Hao Hsueh; Yu-Hsiang Yen; Yi-Chan Shih; Chia-Hsin Wang; Jeng-Han Wang; Meng-Fan Luo

J. Chem. Phys. 158, 174707 (2023) https://doi.org/10.1063/5.0151135

Abstract

View articletitled, Decomposition of methanol-d4 on a thin film of Al2O3/NiAl(100) under near-ambient-pressure conditions

Supplementary Material

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Understanding the origin of the improved sodium ion storage performance of the transition metal oxide@carbon nanocomposite anodes

In Special Collection: 2023 JCP Emerging Investigators Special Collection

Xin-Tao Yang; Ting-Yi Huang; Yao-Hui Wang; Jin-Chao Dong; Qiu-Long Wei; Hua Zhang; Xiu-Mei Lin; Jian-Feng Li

J. Chem. Phys. 158, 174708 (2023) https://doi.org/10.1063/5.0149871

Abstract

View articletitled, Understanding the origin of the improved sodium ion storage performance of the transition metal oxide@carbon nanocomposite anodes

Supplementary Material

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The surface chemistry of ionic liquid-treated CsPbBr₃ quantum dots

In Special Collection: 40 Years of Colloidal Nanocrystals in JCP

Kyle D. Crans; Matthew Bain; Stephen E. Bradforth; Dan Oron; Miri Kazes; Richard L. Brutchey

J. Chem. Phys. 158, 174709 (2023) https://doi.org/10.1063/5.0147918

Abstract

View articletitled, The surface chemistry of ionic liquid-treated CsPbBr3 quantum dots

Supplementary Material

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Chemical Physics Software

TREXIO: A file format and library for quantum chemistry

In Special Collection: High Performance Computing in Chemical Physics

Evgeny Posenitskiy; Vijay Gopal Chilkuri; Abdallah Ammar; Michał Hapka; Katarzyna Pernal; Ravindra Shinde; Edgar Josué Landinez Borda; Claudia Filippi; Kosuke Nakano; Otto Kohulák; Sandro Sorella; Pablo de Oliveira Castro; William Jalby; Pablo López Ríos; Ali Alavi; Anthony Scemama

J. Chem. Phys. 158, 174801 (2023) https://doi.org/10.1063/5.0148161

Abstract

View articletitled, TREXIO: A file format and library for quantum chemistry

Supplementary Material

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Polymers and Soft Matter

Revealing the hidden dynamics of confined water in acrylate polymers: Insights from hydrogen-bond lifetime analysis

Kokoro Shikata; Takuma Kikutsuji; Nobuhiro Yasoshima; Kang Kim; Nobuyuki Matubayasi

J. Chem. Phys. 158, 174901 (2023) https://doi.org/10.1063/5.0148753

Abstract

View articletitled, Revealing the hidden dynamics of confined water in acrylate polymers: Insights from hydrogen-bond lifetime analysis

Supplementary Material

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Comparative study of the dynamics of colloidal glass and gel

Fukai Zhang; Haitao Yu; Huaguang Wang; Zexin Zhang

J. Chem. Phys. 158, 174902 (2023) https://doi.org/10.1063/5.0146692

Abstract

View articletitled, Comparative study of the dynamics of colloidal glass and gel

Supplementary Material

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Nonequilibrium configurations of swelling polymer brush layers induced by spreading drops of weakly volatile oil

In Special Collection: Chemical Physics of Controlled Wettability and Super Surfaces

Özlem Kap; Simon Hartmann; Harmen Hoek; Sissi de Beer; Igor Siretanu; Uwe Thiele; Frieder Mugele

J. Chem. Phys. 158, 174903 (2023) https://doi.org/10.1063/5.0146779

Abstract

View articletitled, Nonequilibrium configurations of swelling polymer brush layers induced by spreading drops of weakly volatile oil

Supplementary Material

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LETTERS TO THE EDITOR

Errata

Erratum: “Conductance of concentrated electrolytes: Multivalency and the Wien effect” [J. Chem. Phys. 157, 154502 (2022)]

Yael Avni; David Andelman; Henri Orland

J. Chem. Phys. 158, 179901 (2023) https://doi.org/10.1063/5.0153878

Extract

View articletitled, Erratum: “Conductance of concentrated electrolytes: Multivalency and the Wien effect” [J. Chem. Phys. 157, 154502 (2022)]

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REVIEWS

COMMUNICATIONS

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Atoms, Molecules, and Clusters

Liquids, Glasses, and Crystals

Materials, Surfaces, and Interfaces

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Polymers and Soft Matter

LETTERS TO THE EDITOR

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