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EDITORIALS

The ever-expanding optics of single-molecules and nanoparticles

In Special Collection: The Ever-Expanding Optics of Single-Molecules and Nanoparticles

F. Cichos; T. Xia; H. Yang; P. Zijlstra

J. Chem. Phys. 161, 010401 (2024) https://doi.org/10.1063/5.0221680

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View articletitled, The ever-expanding optics of single-molecules and nanoparticles

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COMMUNICATIONS

Generalized quantum master equations can improve the accuracy of semiclassical predictions of multitime correlation functions

In Special Collection: Algorithms and Software for Open Quantum System Dynamics

Thomas Sayer; Andrés Montoya-Castillo

J. Chem. Phys. 161, 011101 (2024) https://doi.org/10.1063/5.0219205

Abstract

View articletitled, Generalized quantum master equations can improve the accuracy of semiclassical predictions of multitime correlation functions

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Broken symmetries in quasi-2D charged systems via negative dielectric confinement

In Special Collection: 2024 JCP Emerging Investigators Special Collection

Xuanzhao Gao; Zecheng Gan

J. Chem. Phys. 161, 011102 (2024) https://doi.org/10.1063/5.0214523

Abstract

View articletitled, Broken symmetries in quasi-2D charged systems via negative dielectric confinement

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XMS-CASPT2//XMS-CASPT2 and XMS-CASPT2//CASSCF at comparison: The impact of dynamic correlation in the excited state optimization of nitronaphthalene

Angelo Giussani; Javier Segarra-Martí

J. Chem. Phys. 161, 011103 (2024) https://doi.org/10.1063/5.0203550

Abstract

View articletitled, XMS-CASPT2//XMS-CASPT2 and XMS-CASPT2//CASSCF at comparison: The impact of dynamic correlation in the excited state optimization of nitronaphthalene

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SOFTWARE

Force Field X: A computational microscope to study genetic variation and organic crystals using theory and experiment

In Special Collection: Modular and Interoperable Software for Chemical Physics

J. Chem. Phys. 161, 012501 (2024) https://doi.org/10.1063/5.0214652

Abstract

View articletitled, Force Field X: A computational microscope to study genetic variation and organic crystals using theory and experiment

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CHORUS

Integrated workflows and interfaces for data-driven semi-empirical electronic structure calculations

In Special Collection: Modular and Interoperable Software for Chemical Physics

Pavel Stishenko; Adam McSloy; Berk Onat; Ben Hourahine; Reinhard J. Maurer; James R. Kermode; Andrew Logsdail

J. Chem. Phys. 161, 012502 (2024) https://doi.org/10.1063/5.0209742

Abstract

View articletitled, Integrated workflows and interfaces for data-driven semi-empirical electronic structure calculations

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ARTICLES

Theoretical Methods and Algorithms

Extending non-adiabatic rate theory to strong electronic couplings in the Marcus inverted regime

In Special Collection: JCP and CPR Editors’ Choice 2024 , 2024 JCP Emerging Investigators Special Collection

Thomas P. Fay

J. Chem. Phys. 161, 014101 (2024) https://doi.org/10.1063/5.0218653

Abstract

View articletitled, Extending non-adiabatic rate theory to strong electronic couplings in the Marcus inverted regime

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Hyperfine interactions for small systems including transition-metal elements using self-interaction corrected density-functional theory

Anri Karanovich; Koblar Alan Jackson; Kyungwha Park

J. Chem. Phys. 161, 014102 (2024) https://doi.org/10.1063/5.0209226

Abstract

View articletitled, Hyperfine interactions for small systems including transition-metal elements using self-interaction corrected density-functional theory

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Correcting force error-induced underestimation of lattice thermal conductivity in machine learning molecular dynamics

Xiguang Wu; Wenjiang Zhou; Haikuan Dong; Penghua Ying; Yanzhou Wang; Bai Song; Zheyong Fan; Shiyun Xiong

J. Chem. Phys. 161, 014103 (2024) https://doi.org/10.1063/5.0213811

Abstract

View articletitled, Correcting force error-induced underestimation of lattice thermal conductivity in machine learning molecular dynamics

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Modeling of collision-induced excitation and quenching of atomic nitrogen

Yanze Wu; Majdi Hochlaf; George C. Schatz

J. Chem. Phys. 161, 014104 (2024) https://doi.org/10.1063/5.0215553

Abstract

View articletitled, Modeling of collision-induced excitation and quenching of atomic nitrogen

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Fast-forwarding molecular ground state preparation with optimal control on analog quantum simulators

In Special Collection: 2024 JCP Emerging Investigators Special Collection

Davide Castaldo; Marta Rosa; Stefano Corni

J. Chem. Phys. 161, 014105 (2024) https://doi.org/10.1063/5.0204618

Abstract

View articletitled, Fast-forwarding molecular ground state preparation with optimal control on analog quantum simulators

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Distinguishing homolytic vs heterolytic bond dissociation of phenylsulfonium cations with localized active space methods

Qiaohong Wang; Valay Agarawal; Matthew R. Hermes; Mario Motta; Julia E. Rice; Gavin O. Jones; Laura Gagliardi

J. Chem. Phys. 161, 014106 (2024) https://doi.org/10.1063/5.0215697

Abstract

View articletitled, Distinguishing homolytic vs heterolytic bond dissociation of phenylsulfonium cations with localized active space methods

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CHORUS

Theoretical study of short-range exchange interaction based on semiconductor dielectric function model toward time-dependent dielectric density functional theory

Tomomi Shimazaki; Masanori Tachikawa

J. Chem. Phys. 161, 014107 (2024) https://doi.org/10.1063/5.0207751

Abstract

View articletitled, Theoretical study of short-range exchange interaction based on semiconductor dielectric function model toward time-dependent dielectric density functional theory

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Consistent and reproducible computation of the glass transition temperature from molecular dynamics simulations

In Special Collection: 2024 JCP Emerging Investigators Special Collection

Fernando J. Carmona Esteva; Yong Zhang; Edward J. Maginn; Yamil J. Colón

J. Chem. Phys. 161, 014108 (2024) https://doi.org/10.1063/5.0207835

Abstract

View articletitled, Consistent and reproducible computation of the glass transition temperature from molecular dynamics simulations

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Performant automatic differentiation of local coupled cluster theories: Response properties and ab initio molecular dynamics

Xing Zhang; Chenghan Li; Hong-Zhou Ye; Timothy C. Berkelbach; Garnet Kin-Lic Chan

J. Chem. Phys. 161, 014109 (2024) https://doi.org/10.1063/5.0212274

Abstract

View articletitled, Performant automatic differentiation of local coupled cluster theories: Response properties and ab initio molecular dynamics

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Development of a machine learning interatomic potential for exploring pressure-dependent kinetics of phase transitions in germanium

A. Fantasia; F. Rovaris; O. Abou El Kheir; A. Marzegalli; D. Lanzoni; L. Pessina; P. Xiao; C. Zhou; L. Li; G. Henkelman; E. Scalise; F. Montalenti

J. Chem. Phys. 161, 014110 (2024) https://doi.org/10.1063/5.0214588

Abstract

View articletitled, Development of a machine learning interatomic potential for exploring pressure-dependent kinetics of phase transitions in germanium

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Final nanoparticle size distribution under unusual parameter regimes

Elena Sabbioni; Rebeka Szabó; Paola Siri; Daniele Cappelletti; Gábor Lente; Enrico Bibbona

J. Chem. Phys. 161, 014111 (2024) https://doi.org/10.1063/5.0210992

Abstract

View articletitled, Final nanoparticle size distribution under unusual parameter regimes

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Cross-correlated relaxation in the NMR of near-equivalent spin pairs: Longitudinal relaxation and long-lived singlet order

James W. Whipham; Mohamed Sabba; Laurynas Dagys; Gamal Moustafa; Christian Bengs; Malcolm H. Levitt

J. Chem. Phys. 161, 014112 (2024) https://doi.org/10.1063/5.0213997

Abstract

View articletitled, Cross-correlated relaxation in the NMR of near-equivalent spin pairs: Longitudinal relaxation and long-lived singlet order

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Coupling molecular density functional theory with converged selected configuration interaction methods to study excited states in aqueous solution

Maxime Labat; Emmanuel Giner; Guillaume Jeanmairet

J. Chem. Phys. 161, 014113 (2024) https://doi.org/10.1063/5.0213426

Abstract

View articletitled, Coupling molecular density functional theory with converged selected configuration interaction methods to study excited states in aqueous solution

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Multitask methods for predicting molecular properties from heterogeneous data

K. E. Fisher; M. F. Herbst; Y. M. Marzouk

J. Chem. Phys. 161, 014114 (2024) https://doi.org/10.1063/5.0201681

Abstract

View articletitled, Multitask methods for predicting molecular properties from heterogeneous data

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Multi-armed bandit algorithm for sequential experiments of molecular properties with dynamic feature selection

Md. Menhazul Abedin; Koji Tabata; Yoshihiro Matsumura; Tamiki Komatsuzaki

J. Chem. Phys. 161, 014115 (2024) https://doi.org/10.1063/5.0206042

Abstract

View articletitled, Multi-armed bandit algorithm for sequential experiments of molecular properties with dynamic feature selection

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Atoms, Molecules, and Clusters

Modeling interactions between rubidium atom and magnetometer cell wall molecules

Grégoire David; Andrew M. Wibowo-Teale; David M. Rogers

J. Chem. Phys. 161, 014301 (2024) https://doi.org/10.1063/5.0201903

Abstract

View articletitled, Modeling interactions between rubidium atom and magnetometer cell wall molecules

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Hydrogen–iodine scattering. II. Rovibronic analysis and collisional dynamics

Nicole Weike; Wolfgang Eisfeld; Kevin M. Dunseath; Alexandra Viel

J. Chem. Phys. 161, 014302 (2024) https://doi.org/10.1063/5.0219156

Abstract

View articletitled, Hydrogen–iodine scattering. II. Rovibronic analysis and collisional dynamics

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The origins of dual-peak emission and anomalous exciton decay in 2D Sn-based perovskites

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

Xinrui Wang; Yingqiang Wei; Zhiyuan Kuang; Xing Wang; Mian Dai; Xiuyong Li; Runqing Lu; Wang Liu; Jin Chang; Chao Ma; Wei Huang; Qiming Peng; Jianpu Wang

J. Chem. Phys. 161, 014303 (2024) https://doi.org/10.1063/5.0200362

Abstract

View articletitled, The origins of dual-peak emission and anomalous exciton decay in 2D Sn-based perovskites

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Theoretical description of photoinduced electron transfer in donor–acceptor supramolecular complexes based on carbon buckybowls

Raquel Rubert-Albiol; Jesús Cerdá; Joaquín Calbo; Lorenzo Cupellini; Enrique Ortí; Juan Aragó

J. Chem. Phys. 161, 014304 (2024) https://doi.org/10.1063/5.0215339

Abstract

View articletitled, Theoretical description of photoinduced electron transfer in donor–acceptor supramolecular complexes based on carbon buckybowls

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Computational determination of the S₁(Ã¹A″) absorption spectra of HONO and DONO using full-dimensional neural network potential energy surfaces

Feng Xiong; Siting Hou; Jiayuan Li; Zhimo Wang; Changjian Xie

J. Chem. Phys. 161, 014305 (2024) https://doi.org/10.1063/5.0216840

Abstract

View articletitled, Computational determination of the S1(Ã1A″) absorption spectra of HONO and DONO using full-dimensional neural network potential energy surfaces

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On the quantum dynamical treatment of surface vibrational modes for reactive scattering of H₂ from Cu(111) at 925 K

Mantu Kumar Sah; Koushik Naskar; Satrajit Adhikari; Bauke Smits; Jörg Meyer; Mark F. Somers

J. Chem. Phys. 161, 014306 (2024) https://doi.org/10.1063/5.0217639

Abstract

View articletitled, On the quantum dynamical treatment of surface vibrational modes for reactive scattering of H2 from Cu(111) at 925 K

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Accurate structures and rotational constants of bicyclic monoterpenes at DFT cost by means of the bond-corrected Pisa composite scheme (BPCS)

Lina Uribe; Federico Lazzari; Silvia Di Grande; Luigi Crisci; Marco Mendolicchio; Vincenzo Barone

J. Chem. Phys. 161, 014307 (2024) https://doi.org/10.1063/5.0216384

Abstract

View articletitled, Accurate structures and rotational constants of bicyclic monoterpenes at DFT cost by means of the bond-corrected Pisa composite scheme (BPCS)

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High resolution far-infrared synchrotron spectroscopy of 2-furfural conformers: Fundamental and hot bands

Sathapana Chawananon; Manuel Goubet; Olivier Pirali; Robert Georges; Anthony Roucou; Ikram Hadj Said; María Luisa Senent; Arnaud Cuisset; Pierre Asselin

J. Chem. Phys. 161, 014308 (2024) https://doi.org/10.1063/5.0213834

Abstract

View articletitled, High resolution far-infrared synchrotron spectroscopy of 2-furfural conformers: Fundamental and hot bands

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Liquids, Glasses, and Crystals

Unveiling unconventional CH₄–Xe compounds and their thermodynamic properties at extreme conditions

Pan Zhang; Yuelong Ding; Wenwen Cui; Jian Hao; Jingming Shi; Yinwei Li

J. Chem. Phys. 161, 014501 (2024) https://doi.org/10.1063/5.0218769

Abstract

View articletitled, Unveiling unconventional CH4–Xe compounds and their thermodynamic properties at extreme conditions

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Nonlinear susceptibilities and higher-order responses related to physical aging: Wiener–Volterra approach and extended Tool–Narayanaswamy–Moynihan models

Kevin Moch; Catalin Gainaru; Roland Böhmer

J. Chem. Phys. 161, 014502 (2024) https://doi.org/10.1063/5.0207122

Abstract

View articletitled, Nonlinear susceptibilities and higher-order responses related to physical aging: Wiener–Volterra approach and extended Tool–Narayanaswamy–Moynihan models

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Ion association behaviors in the initial stage of calcium carbonate formation: An ab initio study

Yue Li; Jiarui Zhang; Hongbo Zeng; Hao Zhang

J. Chem. Phys. 161, 014503 (2024) https://doi.org/10.1063/5.0206841

Abstract

View articletitled, Ion association behaviors in the initial stage of calcium carbonate formation: An ab initio study

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Enumerating low-frequency nonphononic vibrations in computer glasses

Edan Lerner; Avraham Moriel; Eran Bouchbinder

J. Chem. Phys. 161, 014504 (2024) https://doi.org/10.1063/5.0216351

Abstract

View articletitled, Enumerating low-frequency nonphononic vibrations in computer glasses

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Optimal three-dimensional particle shapes for maximally dense saturated packing

Yutong Qian; Shuixiang Li

J. Chem. Phys. 161, 014505 (2024) https://doi.org/10.1063/5.0217809

Abstract

View articletitled, Optimal three-dimensional particle shapes for maximally dense saturated packing

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Enhancing the dielectric constant of zwitterionic liquids via dipole moment and anion chemistry

Wenwen Mei; Ralph H. Colby; Robert J. Hickey

J. Chem. Phys. 161, 014506 (2024) https://doi.org/10.1063/5.0213612

Abstract

View articletitled, Enhancing the dielectric constant of zwitterionic liquids via dipole moment and anion chemistry

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CHORUS

Decoupling of rotation and translation at the colloidal glass transition

John Geiger; Niklas Grimm; Matthias Fuchs; Andreas Zumbusch

J. Chem. Phys. 161, 014507 (2024) https://doi.org/10.1063/5.0205459

Abstract

View articletitled, Decoupling of rotation and translation at the colloidal glass transition

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Materials, Surfaces, and Interfaces

Enhancement of visible light response of TiO₂ photocatalyst by 3D-deposited Ag nanowires and its charge separation mechanism

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

Masaki Murase; Yuki Matsuoka; Satoshi Sugano; Tetsuro Katayama; Akihiro Furube

J. Chem. Phys. 161, 014701 (2024) https://doi.org/10.1063/5.0205194

Abstract

View articletitled, Enhancement of visible light response of TiO2 photocatalyst by 3D-deposited Ag nanowires and its charge separation mechanism

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Deep insight on Li interlayer migration in O3-type NaLi_1/3Mn_2/3O₂ as a cathode material for Na-ion batteries

Wenjing Qin; Mei Li; Baozhen Sun; Musheng Wu; Sanqiu Liu; Bo Xu

J. Chem. Phys. 161, 014702 (2024) https://doi.org/10.1063/5.0208027

Abstract

View articletitled, Deep insight on Li interlayer migration in O3-type NaLi1/3Mn2/3O2 as a cathode material for Na-ion batteries

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Solution of the structure of the high-coverage CO layer on the Ru(0001) surface—A combined study by density functional theory and scanning tunneling microscopy

Hannah Illner; Sung Sakong; Axel Groß; Joost Wintterlin

J. Chem. Phys. 161, 014703 (2024) https://doi.org/10.1063/5.0215872

Abstract

View articletitled, Solution of the structure of the high-coverage CO layer on the Ru(0001) surface—A combined study by density functional theory and scanning tunneling microscopy

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Nontrivial effects of geometric and charge defects on one-dimensional confined water

In Special Collection: Water: Molecular Origins of its Anomalies

Minmin Xue; Chun Shen; Zhuhua Zhang

J. Chem. Phys. 161, 014704 (2024) https://doi.org/10.1063/5.0216298

Abstract

View articletitled, Nontrivial effects of geometric and charge defects on one-dimensional confined water

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Probing the structural evolution on the surface of cardiolipin vesicles with an amphiphilic second harmonic generation and fluorescence probe

Shujiao Chen; Zhongcheng Liu; Bifei Li; Yi Hou; Yingying Peng; Jianhui Li; Qunhui Yuan; Wei Gan

J. Chem. Phys. 161, 014705 (2024) https://doi.org/10.1063/5.0211845

Abstract

View articletitled, Probing the structural evolution on the surface of cardiolipin vesicles with an amphiphilic second harmonic generation and fluorescence probe

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Complex dynamics of partially freezable confined water revealed by combined experimental and computational studies

Elisa Steinrücken; Max Weigler; Sebastian Kloth; Michael Vogel

J. Chem. Phys. 161, 014706 (2024) https://doi.org/10.1063/5.0215451

Abstract

View articletitled, Complex dynamics of partially freezable confined water revealed by combined experimental and computational studies

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A dynamically equivalent atomistic electrochemical paradigm for the larger-scale experiments

Asghar Aryanfar; Trina Dhara; Sunando DasGupta; William A. Goddard, III

J. Chem. Phys. 161, 014707 (2024) https://doi.org/10.1063/5.0208367

Abstract

View articletitled, A dynamically equivalent atomistic electrochemical paradigm for the larger-scale experiments

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Elucidating the transport of water and ions in the nanochannel of covalent organic frameworks by molecular dynamics

In Special Collection: Porous Solids for Energy Applications

Yahui Xie; Chuan-Qi Huang; Ke Zhou; Yilun Liu

J. Chem. Phys. 161, 014708 (2024) https://doi.org/10.1063/5.0195205

Abstract

View articletitled, Elucidating the transport of water and ions in the nanochannel of covalent organic frameworks by molecular dynamics

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Improvement of volatile switching in scaled silicon nanofin memristor for high performance and efficient reservoir computing

Dongyeol Ju; Jungwoo Lee; Sungjun Kim; Seongjae Cho

J. Chem. Phys. 161, 014709 (2024) https://doi.org/10.1063/5.0218677

Abstract

View articletitled, Improvement of volatile switching in scaled silicon nanofin memristor for high performance and efficient reservoir computing

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Room-temperature strong coupling between CdSe nanoplatelets and a metal–DBR Fabry–Pérot cavity

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

Ovishek Morshed; Mitesh Amin; Nicole M. B. Cogan; Eric R. Koessler; Robert Collison; Trevor M. Tumiel; William Girten; Farwa Awan; Lele Mathis; Pengfei Huo; A. Nickolas Vamivakas; Teri W. Odom; Todd D. Krauss

J. Chem. Phys. 161, 014710 (2024) https://doi.org/10.1063/5.0210700

Abstract

View articletitled, Room-temperature strong coupling between CdSe nanoplatelets and a metal–DBR Fabry–Pérot cavity

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CHORUS

Deposition patterns formed by the evaporation of linear diblock copolymer solution nanodroplets on solid surfaces

Han-Wen Pei; Jun Zhang; Zhao-Yan Sun

J. Chem. Phys. 161, 014711 (2024) https://doi.org/10.1063/5.0216966

Abstract

View articletitled, Deposition patterns formed by the evaporation of linear diblock copolymer solution nanodroplets on solid surfaces

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Coverage-dependent activation of CO over Ni/Cu(100) single atom alloys (SAAs)

Weiwen Meng; Ling Li; Rui Zhao; Yu Liu; Xuan Wang; Hengshan Qiu

J. Chem. Phys. 161, 014712 (2024) https://doi.org/10.1063/5.0213809

Abstract

View articletitled, Coverage-dependent activation of CO over Ni/Cu(100) single atom alloys (SAAs)

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Accelerating structure search using atomistic graph-based classifiers

Andreas Møller Slavensky; Bjørk Hammer

J. Chem. Phys. 161, 014713 (2024) https://doi.org/10.1063/5.0207801

Abstract

View articletitled, Accelerating structure search using atomistic graph-based classifiers

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Polymers and Soft Matter

Comparative analysis of fluctuations in viscoelastic stress: A comparison of the temporary network and dumbbell models

Arturo Winters; Hans Christian Öttinger; Jan Vermant

J. Chem. Phys. 161, 014901 (2024) https://doi.org/10.1063/5.0213660

Abstract

View articletitled, Comparative analysis of fluctuations in viscoelastic stress: A comparison of the temporary network and dumbbell models

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Barrier crossing in a viscoelastic medium under active noise: Predictions of Kramers’ flux-over-population method

Binny J. Cherayil

J. Chem. Phys. 161, 014902 (2024) https://doi.org/10.1063/5.0212289

Abstract

View articletitled, Barrier crossing in a viscoelastic medium under active noise: Predictions of Kramers’ flux-over-population method

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Strong stretching theory of polydisperse curved polymer brushes

Marios Giannakou; Oleg V. Borisov; Friederike Schmid

J. Chem. Phys. 161, 014903 (2024) https://doi.org/10.1063/5.0213524

Abstract

View articletitled, Strong stretching theory of polydisperse curved polymer brushes

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Interplay of chemotactic force, Péclet number, and dimensionality dictates the dynamics of auto-chemotactic chiral active droplets

In Special Collection: 2024 JCP Emerging Investigators Special Collection

Chung Wing Chan; Zheng Yang; Zecheng Gan; Rui Zhang

J. Chem. Phys. 161, 014904 (2024) https://doi.org/10.1063/5.0207355

Abstract

View articletitled, Interplay of chemotactic force, Péclet number, and dimensionality dictates the dynamics of auto-chemotactic chiral active droplets

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Biological Molecules and Networks

Atomistic insights into the reentrant phase-transitions in polyuracil and polylysine mixtures

Vysakh Ramachandran; Davit A Potoyan

J. Chem. Phys. 161, 015101 (2024) https://doi.org/10.1063/5.0206190

Abstract

View articletitled, Atomistic insights into the reentrant phase-transitions in polyuracil and polylysine mixtures

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Influence of cholesterol on hydrogen-bond dynamics of water molecules in lipid-bilayer systems at varying temperatures

In Special Collection: Water: Molecular Origins of its Anomalies

Kokoro Shikata; Kento Kasahara; Nozomi Morishita Watanabe; Hiroshi Umakoshi; Kang Kim; Nobuyuki Matubayasi

J. Chem. Phys. 161, 015102 (2024) https://doi.org/10.1063/5.0208008

Abstract

View articletitled, Influence of cholesterol on hydrogen-bond dynamics of water molecules in lipid-bilayer systems at varying temperatures

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LETTERS TO THE EDITOR

Errata

Erratum: “Modified Fermi’s golden rule rate expressions” [J. Chem. Phys. 159, 014101 (2023)]

Seogjoo J. Jang; Young Min Rhee

J. Chem. Phys. 161, 019901 (2024) https://doi.org/10.1063/5.0222565

Extract

View articletitled, Erratum: “Modified Fermi’s golden rule rate expressions” [J. Chem. Phys. 159, 014101 (2023)]

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Issues

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EDITORIALS

COMMUNICATIONS

SOFTWARE

ARTICLES

Theoretical Methods and Algorithms

Atoms, Molecules, and Clusters

Liquids, Glasses, and Crystals

Materials, Surfaces, and Interfaces

Polymers and Soft Matter

Biological Molecules and Networks

LETTERS TO THE EDITOR

Errata

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