Issues

EDITORIALS

COMMUNICATIONS

High vibrational excitation of the reagent transforms the late-barrier H + HOD reaction into an early-barrier reaction

Xin Xu; Shu Liu; Jun Chen; Dong H. Zhang

J. Chem. Phys. 160, 041101 (2024) https://doi.org/10.1063/5.0187094

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SOFTWARE

AFLOW-CCE for the thermodynamics of ionic materials

In Special Collection: John Perdew Festschrift

Rico Friedrich; Stefano Curtarolo

J. Chem. Phys. 160, 042501 (2024) https://doi.org/10.1063/5.0184917

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CHORUS

Prediction of stability constants of metal–ligand complexes by machine learning for the design of ligands with optimal metal ion selectivity

Federico Zahariev; Tamalika Ash; Erandika Karunaratne; Erin Stender; Mark S. Gordon; Theresa L. Windus; Marilú Pérez García

J. Chem. Phys. 160, 042502 (2024) https://doi.org/10.1063/5.0176000

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ARTICLES

Theoretical Methods and Algorithms

Investigations of the exchange energy of neutral atoms in the large-Z limit

In Special Collection: John Perdew Festschrift

Jeremy J. Redd; Antonio C. Cancio; Nathan Argaman; Kieron Burke

J. Chem. Phys. 160, 044101 (2024) https://doi.org/10.1063/5.0179278

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Natural determinant reference functional theory

In Special Collection: John Perdew Festschrift

Jason M. Yu; Jeffrey Tsai; Ahmadreza Rajabi; Dmitrij Rappoport; Filipp Furche

J. Chem. Phys. 160, 044102 (2024) https://doi.org/10.1063/5.0180319

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CHORUS

Active search for a reactive target in thermal environments

Byeong Guk Go; Euijin Jeon; Yong Woon Kim

J. Chem. Phys. 160, 044103 (2024) https://doi.org/10.1063/5.0179968

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Generalized perturbative singles corrections to the random phase approximation method: Impact on noncovalent interaction energies of closed- and open-shell dimers

Pulkit Joshi; Vamsee K. Voora

J. Chem. Phys. 160, 044104 (2024) https://doi.org/10.1063/5.0180526

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Coupled-cluster theory for trapped bosonic mixtures

Anal Bhowmik; Ofir E. Alon

J. Chem. Phys. 160, 044105 (2024) https://doi.org/10.1063/5.0176145

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Performance of periodic EOM-CCSD for bandgaps of inorganic semiconductors and insulators

In Special Collection: JCP Editors’ Choice 2023 , 2023 JCP Emerging Investigators Special Collection

Ethan A. Vo; Xiao Wang; Timothy C. Berkelbach

J. Chem. Phys. 160, 044106 (2024) https://doi.org/10.1063/5.0187856

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CHORUS

Modeling the dynamics of quantum systems coupled to large-dimensional baths using effective energy states

Loïse Attal; Cyril Falvo; Florent Calvo; Pascal Parneix

J. Chem. Phys. 160, 044107 (2024) https://doi.org/10.1063/5.0184299

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Efficient formulation of multitime generalized quantum master equations: Taming the cost of simulating 2D spectra

In Special Collection: 2023 JCP Emerging Investigators Special Collection

Thomas Sayer; Andrés Montoya-Castillo

J. Chem. Phys. 160, 044108 (2024) https://doi.org/10.1063/5.0185578

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Reaction coordinate flows for model reduction of molecular kinetics

Hao Wu; Frank Noé

J. Chem. Phys. 160, 044109 (2024) https://doi.org/10.1063/5.0176078

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Energy is not a convex function of particle number for r^−k interparticle potentials with k > log₃4

In Special Collection: John Perdew Festschrift

Paul W. Ayers

J. Chem. Phys. 160, 044110 (2024) https://doi.org/10.1063/5.0179137

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Charging and discharging a supercapacitor in molecular simulations

In Special Collection: JCP Editors’ Choice 2023

Ranisha S. Sitlapersad; Anthony R. Thornton; Wouter K. den Otter

J. Chem. Phys. 160, 044111 (2024) https://doi.org/10.1063/5.0177103

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Geometrical decomposition of nonadiabatic interactions to collective coordinates in many-dimensional and many-state mixed fast–slow dynamics

Kazuo Takatsuka

J. Chem. Phys. 160, 044112 (2024) https://doi.org/10.1063/5.0186816

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High-order geometric integrators for the local cubic variational Gaussian wavepacket dynamics

Roya Moghaddasi Fereidani; Jiří J. L. Vaníček

J. Chem. Phys. 160, 044113 (2024) https://doi.org/10.1063/5.0180070

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X-ray absorption spectroscopy and theoretical investigations of the effect of extended ligands in potassium organic matter interaction

Jocelyn A. Richardson; Hoshin Kim; Joshua J. Kas; Xiao You; Amity Andersen; Bojana Ginovska; Arunima Bhattacharjee; Ritimukta Sarangi

J. Chem. Phys. 160, 044114 (2024) https://doi.org/10.1063/5.0183603

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CHORUS

Mapping electric field components of superchiral field with photo-induced force

In Special Collection: Chirality of Plasmonic Structures and Materials

Hidemasa Yamane; Masayuki Hoshina; Nobuhiko Yokoshi; Hajime Ishihara

J. Chem. Phys. 160, 044115 (2024) https://doi.org/10.1063/5.0179189

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Liouvillian exceptional points of an open driven two-level system

Nikhil Seshadri; Anqi Li; Michael Galperin

J. Chem. Phys. 160, 044116 (2024) https://doi.org/10.1063/5.0177714

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CHORUS

A hybrid quantum–classical theory for predicting terahertz charge-transfer plasmons in metal nanoparticles on graphene

A. S. Fedorov; E. V. Eremkin; P. O. Krasnov; V. S. Gerasimov; H. Ågren; S. P. Polyutov

J. Chem. Phys. 160, 044117 (2024) https://doi.org/10.1063/5.0178247

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Second quantization-based symmetry-adapted perturbation theory: Generalizing exchange beyond single electron pair approximation

Bartosz Tyrcha; Filip Brzęk; Piotr S. Żuchowski

J. Chem. Phys. 160, 044118 (2024) https://doi.org/10.1063/5.0184750

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Atoms, Molecules, and Clusters

Evaporative cooling and reaction of carbon dioxide clusters by low-energy electron attachment

Mengyuan Fan; Jingchen Xie; Enliang Wang; Shan Xi Tian

J. Chem. Phys. 160, 044301 (2024) https://doi.org/10.1063/5.0179993

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Exploring the conformational landscape, hydrogen bonding, and internal dynamics in the diallyl ether and diallyl sulfide monohydrates

Weslley G. D. P. Silva; Tamanna Poonia; Jennifer van Wijngaarden

J. Chem. Phys. 160, 044302 (2024) https://doi.org/10.1063/5.0180901

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Formations of C₆H from reactions C₃ + C₃H₂ and C₃H + C₃H and of C₈H from reactions C₄ + C₄H₂ and C₄H + C₄H

Yi-Lun Sun; Wen-Jian Huang; Shih-Huang Lee

J. Chem. Phys. 160, 044303 (2024) https://doi.org/10.1063/5.0184683

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The overlooked role of excited anion states in NiO₂⁻ photodetachment

C. Annie Hart; Anthony W. Schlimgen; Diep Bich Dao; Kade Head-Marsden; Richard Mabbs

J. Chem. Phys. 160, 044304 (2024) https://doi.org/10.1063/5.0188066

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CHORUS

Vibrational mode-specificity in the dynamics of the OH⁻ + CH₃I multi-channel reaction

Domonkos A. Tasi; Gábor Czakó

J. Chem. Phys. 160, 044305 (2024) https://doi.org/10.1063/5.0189561

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Estimation of Heisenberg exchange interaction in rigid photoexcited chromophore–radical compound by transient EPR

Yuri E. Kandrashkin

J. Chem. Phys. 160, 044306 (2024) https://doi.org/10.1063/5.0188404

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Photoelectron velocity map imaging spectroscopy of group 14 elements and iron tetracarbonyl anionic clusters MFe(CO)₄⁻ (M = Si, Ge, Sn)

Bangmin Ju; Ziheng Zhang; Xiangtao Kong; Jinghan Zou; Gang Li; Hua Xie; Ling Jiang

J. Chem. Phys. 160, 044307 (2024) https://doi.org/10.1063/5.0187204

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Liquids, Glasses, and Crystals

Observation of an isothermal glass transition in metallic glasses

Yi-Tao Sun; Da-Wei Ding; Zhen Lu; Mao-Zhi Li; Yan-Hui Liu; Wei-Hua Wang

J. Chem. Phys. 160, 044501 (2024) https://doi.org/10.1063/5.0188538

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Cage occupancies of CH₄, CO₂, and Xe hydrates: Mean field theory and grandcanonical Monte Carlo simulations

In Special Collection: Porous Solids for Energy Applications

Hideki Tanaka; Masakazu Matsumoto; Takuma Yagasaki

J. Chem. Phys. 160, 044502 (2024) https://doi.org/10.1063/5.0188679

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Confinement effect of inter-arm interactions on glass formation in star polymer melts

Zhenyue Yang; Xiaolei Xu; Jack F. Douglas; Wen-Sheng Xu

J. Chem. Phys. 160, 044503 (2024) https://doi.org/10.1063/5.0185412

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Solute interaction-driven and solvent interaction-driven liquid–liquid phase separation induced by molecular size difference

Yuya Iida; Shotaro Hiraide; Minoru T. Miyahara; Satoshi Watanabe

J. Chem. Phys. 160, 044504 (2024) https://doi.org/10.1063/5.0190119

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Fast crystal growth in deeply undercooled ZrTi melts

Zhihuang Yan; Feiqi Huang; Yanxue Wu; Huashan Liu; Hailong Peng

J. Chem. Phys. 160, 044505 (2024) https://doi.org/10.1063/5.0186597

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Materials, Surfaces, and Interfaces

Neuromorphic responses of nanofluidic memristors in symmetric and asymmetric ionic solutions

Patricio Ramirez; Sergio Portillo; Javier Cervera; Saima Nasir; Mubarak Ali; Wolfgang Ensinger; Salvador Mafe

J. Chem. Phys. 160, 044701 (2024) https://doi.org/10.1063/5.0188940

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Superconductivity of cubic MB₆ (M = Na, K, Rb, Cs)

Shi Chen; Hui Xie; Dan Xu; Jiajin Chen; Bohan Cao; Min Liang; Yibo Sun; Xiaoqian Gai; Xinwei Wang; Mengxin Yang; Mengrui Zhang; Defang Duan; Da Li; Fubo Tian

J. Chem. Phys. 160, 044702 (2024) https://doi.org/10.1063/5.0179339

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Spin-polarized electrical transport properties of organic radicals in presence of zigzag-graphene nanoribbon leads

Sudip Sarkar; Ameet Kumar; Daeheum Cho

J. Chem. Phys. 160, 044703 (2024) https://doi.org/10.1063/5.0186359

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The warming-up effects of quantum-dot light emitting diodes: A reversible stability issue related to shell traps

In Special Collection: Festschrift in honor of Louis E. Brus

Menglin Li; Xin Zhang; Hui Bao; Yiran Yan; Xian-gang Wu; Cheng Wang; Yongqi Cao; Min Yang; Cuili Chen; Xiangmin Hu; Wenjun Hou; Weiran Cao; Haizheng Zhong

J. Chem. Phys. 160, 044704 (2024) https://doi.org/10.1063/5.0185626

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Composite of carbon dots and TiNiSn thermoelectric materials: Initial investigation on the electrical and thermal transport properties

Chao Yong; Ying Lei; Fan Ye; Nan Wang; Yu Li; Yinghui Liu; Zheng Chen; Dongsheng Wang; Shaowu Zhang

J. Chem. Phys. 160, 044705 (2024) https://doi.org/10.1063/5.0188042

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Realization of tunable-performance in atomic layer deposited Hf-doped In₂O₃ thin film transistor via oxygen vacancy modulation

Jiyuan Zhu; Shen Hu; Bojia Chen; Shice Wei; Yu Zhang; Xuefeng Wu; Xingli Zou; Xionggang Lu; Qingqing Sun; David W. Zhang; Li Ji

J. Chem. Phys. 160, 044706 (2024) https://doi.org/10.1063/5.0188101

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Metal complex as p-type dopant-based organic spiro-OMeTAD hole-transporting material for free-Li-TFSI perovskite solar cells

Mohammed Elawad; Abdalla A. Elbashir; Muhammad Sajid; Kingsley Igenepo John; Hassan Nimir; Li Yang; Abobakr K. Ziyada; Abdelbagi Osman; Fahd Rajab

J. Chem. Phys. 160, 044707 (2024) https://doi.org/10.1063/5.0176351

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Development of a dynamic gas lock inhibited model for EUV-induced carbon deposition

Ming Hao; Shuai Teng; Jiaxing Liu; Yuanhua Xie; Dechun Ba; Xin Bian; Yaoshuai Ba; Zhengwei Chen; Kun Liu

J. Chem. Phys. 160, 044708 (2024) https://doi.org/10.1063/5.0182717

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Exciton dynamics in two-dimensional metal halide perovskite: The impact of film processing

Sahil Bhandari; Milon Kundar; Manjari Chakraborty; Suman Kalyan Pal

J. Chem. Phys. 160, 044709 (2024) https://doi.org/10.1063/5.0187062

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Metal-free carbazole–thiophene photosensitizers designed for a dye-sensitized H₂-evolving photocatalyst in Z-scheme water splitting

In Special Collection: The Physical Chemistry of Solar Fuels Catalysis

Akinobu Nakada; Takayuki Yokota; Morihiko Ogura; Ninghui Chang; Osamu Tomita; Akinori Saeki; Masamichi Ogasawara; Ryu Abe

J. Chem. Phys. 160, 044710 (2024) https://doi.org/10.1063/5.0179225

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Reversible solvent interactions with UiO-67 metal–organic frameworks

In Special Collection: Porous Solids for Energy Applications

Isabella Goodenough; Mikaela C. Boyanich; Ryan P. McDonnell; Lauren Castellana; Venkata Swaroopa Datta Devulapalli; Tian-Yi Luo; Prasenjit Das; Mélissandre Richard; Nathaniel L. Rosi; Eric Borguet

J. Chem. Phys. 160, 044711 (2024) https://doi.org/10.1063/5.0180924

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CHORUS

Single- and two-photon-induced Förster resonance energy transfer in InP-mCherry bioconjugates

In Special Collection: Light-matter Interaction at the Nano and Molecular Scale

Devika Rajan; Ananthu Muraleedharan; Anjali Variyar; Preetika Verma; Faina Pinhero; Yapamanu Adithya Lakshmanna; T. Sabari Sankar; K. George Thomas

J. Chem. Phys. 160, 044712 (2024) https://doi.org/10.1063/5.0186483

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Polymers and Soft Matter

Brownian dynamics simulations of bottlebrush polymers in dilute solution under simple shear and uniaxial extensional flows

Sarit Dutta; Charles E. Sing

J. Chem. Phys. 160, 044901 (2024) https://doi.org/10.1063/5.0177113

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CHORUS

Phase transitions and dynamics in ionic liquid crystals confined in nanopores

In Special Collection: Polymer Nanoconfinement

Hiroki Nobori; Daisuke Fujimoto; Jun Yoshioka; Koji Fukao; Takashi Konishi; Ken Taguchi

J. Chem. Phys. 160, 044902 (2024) https://doi.org/10.1063/5.0185093

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Multiple relaxation dynamics under electric field enables tunable viscoelastic response of poly(methyl methacrylate) above glass transition temperature

Yinuo Teng; Yunlong Guo

J. Chem. Phys. 160, 044903 (2024) https://doi.org/10.1063/5.0186755

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Capillary filling dynamics of polymer melts in a bicontinuous nanoporous scaffold

In Special Collection: Polymer Nanoconfinement

Weiwei Kong; Anastasia Neuman; Aria C. Zhang; Daeyeon Lee; Robert A. Riggleman; Russell J. Composto

J. Chem. Phys. 160, 044904 (2024) https://doi.org/10.1063/5.0184427

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CHORUS

Long-range ordering of velocity-aligned active polymers

Vladimir Yu. Rudyak; Alexander Lopushenko; Vladimir V. Palyulin; Alexander V. Chertovich

J. Chem. Phys. 160, 044905 (2024) https://doi.org/10.1063/5.0181252

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Real-time monitoring of Ti(IV) metal ion binding of transferrin using a solid-state nanopore

In Special Collection: Polymer Nanoconfinement

Matthew O’Donohue; Madhav L. Ghimire; Sangyoup Lee; Min Jun Kim

J. Chem. Phys. 160, 044906 (2024) https://doi.org/10.1063/5.0185590

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CHORUS

Theoretical study of kinetic arrest, shear elastic modulus, and yielding in simple biphasic colloidal mixtures

Subhasish Chaki; Kenneth S. Schweizer

J. Chem. Phys. 160, 044907 (2024) https://doi.org/10.1063/5.0177412

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Comparing the impact of different adsorbed layers on the local glass transition of polymer matrices

In Special Collection: Polymer Nanoconfinement

Michael F. Thees; James H. Merrill; Xinru Huang; Connie B. Roth

J. Chem. Phys. 160, 044908 (2024) https://doi.org/10.1063/5.0182541

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CHORUS

Highlighting the interdependence between volumetric contribution of fragility and cooperativity for polymeric segmental relaxation

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

J. Chem. Phys. 160, 044909 (2024) https://doi.org/10.1063/5.0187941

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Ionomer structure and component transport in the cathode catalyst layer of PEM fuel cells: A molecular dynamics study

Yichao Huang; Panagiotis E. Theodorakis; Zhen Zeng; Tianyou Wang; Zhizhao Che

J. Chem. Phys. 160, 044910 (2024) https://doi.org/10.1063/5.0184566

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Designer pair statistics of disordered many-particle systems with novel properties

Haina Wang; Salvatore Torquato

J. Chem. Phys. 160, 044911 (2024) https://doi.org/10.1063/5.0189769

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CHORUS

Topology sorting: Separating linear/star polymer blend components by imbibition in nanopores

In Special Collection: Polymer Nanoconfinement

Panagiotis Kardasis; Ioannis Tzourtzouklis; Alkmini D. Nega; Georgios Sakellariou; Martin Steinhart; George Floudas

J. Chem. Phys. 160, 044912 (2024) https://doi.org/10.1063/5.0189661

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Biological Molecules and Networks

Manipulation of photosynthetic energy transfer by vibrational strong coupling

In Special Collection: Light-matter Interaction at the Nano and Molecular Scale

Jun-Yu Dong; Yasutaka Kitahama; Takatoshi Fujita; Motoyasu Adachi; Yasuteru Shigeta; Akihito Ishizaki; Shigenori Tanaka; Ting-Hui Xiao; Keisuke Goda

J. Chem. Phys. 160, 045101 (2024) https://doi.org/10.1063/5.0183383

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LETTERS TO THE EDITOR

Notes

Madrid-2019 force field: An extension to divalent cations Sr²⁺ and Ba²⁺

S. Blazquez; Ian C. Bourg; C. Vega

J. Chem. Phys. 160, 046101 (2024) https://doi.org/10.1063/5.0186233

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CHORUS