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Volume 159, Issue 10

14 September 2023

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ISSN 0021-9606

EISSN 1089-7690

In this Issue

EDITORIALS
COMMUNICATIONS
ARTICLES

EDITORIALS

Photosynthetic light harvesting and energy conversion

In Special Collection: Photosynthetic Light-Harvesting and Energy Conversion

Graham R. Fleming; Jun Minagawa; Thomas Renger; Gabriela S. Schlau-Cohen

J. Chem. Phys. 159, 100401 (2023) https://doi.org/10.1063/5.0170807

Extract

View articletitled, Photosynthetic light harvesting and energy conversion

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COMMUNICATIONS

A fast, dense Chebyshev solver for electronic structure on GPUs

Joshua Finkelstein; Christian F. A. Negre; Jean-Luc Fattebert

J. Chem. Phys. 159, 101101 (2023) https://doi.org/10.1063/5.0164255

Abstract

View articletitled, A fast, dense Chebyshev solver for electronic structure on GPUs

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Shear viscosity of OPC and OPC3 water models

Tadashi Ando

J. Chem. Phys. 159, 101102 (2023) https://doi.org/10.1063/5.0161476

Abstract

View articletitled, Shear viscosity of OPC and OPC3 water models

Supplementary Material

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ARTICLES

Theoretical Methods and Algorithms

A hybrid CPU/GPU method for Hartree–Fock self-consistent-field calculation

Ji Qi; Yingfeng Zhang; Minghui Yang

J. Chem. Phys. 159, 104101 (2023) https://doi.org/10.1063/5.0156934

Abstract

View articletitled, A hybrid CPU/GPU method for Hartree–Fock self-consistent-field calculation

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Real-time time-dependent self-consistent field methods with dynamic magnetic fields

Meilani Wibowo-Teale; Benjamin J. Ennifer; Andrew M. Wibowo-Teale

J. Chem. Phys. 159, 104102 (2023) https://doi.org/10.1063/5.0160317

Abstract

View articletitled, Real-time time-dependent self-consistent field methods with dynamic magnetic fields

Supplementary Material

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Achiral dipoles on a ferromagnet can affect its magnetization direction

In Special Collection: Chiral Induced Spin Selectivity

Ragheed Alhyder; Alberto Cappellaro; Mikhail Lemeshko; Artem G. Volosniev

J. Chem. Phys. 159, 104103 (2023) https://doi.org/10.1063/5.0165806

Abstract

View articletitled, Achiral dipoles on a ferromagnet can affect its magnetization direction

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Spin dynamics and chirality induced spin selectivity

In Special Collection: Chiral Induced Spin Selectivity

Per Hedegård

J. Chem. Phys. 159, 104104 (2023) https://doi.org/10.1063/5.0160233

Abstract

View articletitled, Spin dynamics and chirality induced spin selectivity

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Revisiting the pseudo-supercritical path method: An improved formulation for the alchemical calculation of solid–liquid coexistence

Gabriela B. Correa; Yong Zhang; Charlles R. A. Abreu; Frederico W. Tavares; Edward J. Maginn

J. Chem. Phys. 159, 104105 (2023) https://doi.org/10.1063/5.0163564

Abstract

View articletitled, Revisiting the pseudo-supercritical path method: An improved formulation for the alchemical calculation of solid–liquid coexistence

Supplementary Material

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Thermodynamic calculations using reverse Monte Carlo: Simultaneously tuning multiple short-range order parameters for 2D lattice adsorption problem

Suhail Haque; Abhijit Chatterjee

J. Chem. Phys. 159, 104106 (2023) https://doi.org/10.1063/5.0165182

Abstract

View articletitled, Thermodynamic calculations using reverse Monte Carlo: Simultaneously tuning multiple short-range order parameters for 2D lattice adsorption problem

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Global analysis of energy landscapes for materials modeling: A test case for C₆₀

Gábor Csányi; John W. R. Morgan; David J. Wales

J. Chem. Phys. 159, 104107 (2023) https://doi.org/10.1063/5.0167857

Abstract

View articletitled, Global analysis of energy landscapes for materials modeling: A test case for C60

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Vibrational embedding theory

In Special Collection: 2023 JCP Emerging Investigators Special Collection

Janine Hellmers; Carolin König

J. Chem. Phys. 159, 104108 (2023) https://doi.org/10.1063/5.0155983

Abstract

View articletitled, Vibrational embedding theory

Supplementary Material

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Physics-informed Bayesian inference of external potentials in classical density-functional theory

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

Antonio Malpica-Morales; Peter Yatsyshin; Miguel A. Durán-Olivencia; Serafim Kalliadasis

J. Chem. Phys. 159, 104109 (2023) https://doi.org/10.1063/5.0146920

Abstract

View articletitled, Physics-informed Bayesian inference of external potentials in classical density-functional theory

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Atoms, Molecules, and Clusters

A path integral molecular dynamics study on the muoniated xanthene-thione molecule

Kazuaki Kuwahata; Shigekazu Ito; Masanori Tachikawa

J. Chem. Phys. 159, 104301 (2023) https://doi.org/10.1063/5.0159207

Abstract

View articletitled, A path integral molecular dynamics study on the muoniated xanthene-thione molecule

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Ab initio anharmonic analysis of complex vibrational spectra of phenylacetylene and fluorophenylacetylenes in the acetylenic and aromatic C–H stretching region

Sumitra Singh; Qian-Rui Huang; Jake A. Tan; Jer-Lai Kuo; G. Naresh Patwari

J. Chem. Phys. 159, 104302 (2023) https://doi.org/10.1063/5.0160700

Abstract

View articletitled, Ab initio anharmonic analysis of complex vibrational spectra of phenylacetylene and fluorophenylacetylenes in the acetylenic and aromatic C–H stretching region

Supplementary Material

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Ab initio potential energy surfaces for the O₂–O₂ system and derived thermophysical properties

Robert Hellmann

J. Chem. Phys. 159, 104303 (2023) https://doi.org/10.1063/5.0166781

Abstract

View articletitled, Ab initio potential energy surfaces for the O2–O2 system and derived thermophysical properties

Supplementary Material

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Ultrafast internal conversion and photochromism in gas-phase salicylideneaniline

Myles C. Silfies; Arshad Mehmood; Grzegorz Kowzan; Edward G. Hohenstein; Benjamin G. Levine; Thomas K. Allison

J. Chem. Phys. 159, 104304 (2023) https://doi.org/10.1063/5.0161238

Abstract

View articletitled, Ultrafast internal conversion and photochromism in gas-phase salicylideneaniline

Supplementary Material

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Non-adiabatic dissociation dynamics of Ar⋯I₂ (E, v) intermolecular vibrational levels probed using velocity-map imaging

Camille Makarem; Richard A. Loomis

J. Chem. Phys. 159, 104305 (2023) https://doi.org/10.1063/5.0166512

Abstract

View articletitled, Non-adiabatic dissociation dynamics of Ar⋯I2 (E, v) intermolecular vibrational levels probed using velocity-map imaging

Supplementary Material

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Photodissociation dynamics of the ethyl radical via the Ã²A′(3s) state: H-atom product channels and ethylene product vibrational state distribution

Ge Sun; Xianfeng Zheng; Yu Song; Weidong Zhou; Jingsong Zhang

J. Chem. Phys. 159, 104306 (2023) https://doi.org/10.1063/5.0166757

Abstract

View articletitled, Photodissociation dynamics of the ethyl radical via the Ã2A′(3s) state: H-atom product channels and ethylene product vibrational state distribution

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The ¹⁰³Rh NMR spectroscopy and relaxometry of the rhodium formate paddlewheel complex

Harry Harbor-Collins; Mohamed Sabba; Gamal Moustafa; Bonifac Legrady; Murari Soundararajan; Markus Leutzsch; Malcolm H. Levitt

J. Chem. Phys. 159, 104307 (2023) https://doi.org/10.1063/5.0165830

Abstract

View articletitled, The 103Rh NMR spectroscopy and relaxometry of the rhodium formate paddlewheel complex

Supplementary Material

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In search of universalities in the dissociative photoionization of PANHs via isomerizations

Arun S; Karthick Ramanathan; Muthuamirthambal Selvaraj; Marco Cautero; Robert Richter; Nitish Pal; Jacopo Chiarinelli; Paola Bolognesi; Lorenzo Avaldi; M. V. Vinitha; Chinmai Sai Jureddy; Umesh R. Kadhane

J. Chem. Phys. 159, 104308 (2023) https://doi.org/10.1063/5.0158189

Abstract

View articletitled, In search of universalities in the dissociative photoionization of PANHs via isomerizations

Supplementary Material

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Evolution of the microstructure of amorphous polyethylene under friction-induced plastic flows: A reactive molecular investigation

Ting Zheng; Jingxuan Gu; Yu Zhang; Huichen Zhang

J. Chem. Phys. 159, 104309 (2023) https://doi.org/10.1063/5.0167051

Abstract

View articletitled, Evolution of the microstructure of amorphous polyethylene under friction-induced plastic flows: A reactive molecular investigation

Supplementary Material

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Liquids, Glasses, and Crystals

Electron thermalization length in solid para-hydrogen at low-temperature

A. F. Borghesani; G. Carugno; G. Messineo; J. Pazzini

J. Chem. Phys. 159, 104501 (2023) https://doi.org/10.1063/5.0163776

Abstract

View articletitled, Electron thermalization length in solid para-hydrogen at low-temperature

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A comparative study of the correlation between the structure and the dynamics for systems interacting via attractive and repulsive potentials

Mohit Sharma; Manoj Kumar Nandi; Sarika Maitra Bhattacharyya

J. Chem. Phys. 159, 104502 (2023) https://doi.org/10.1063/5.0165417

Abstract

View articletitled, A comparative study of the correlation between the structure and the dynamics for systems interacting via attractive and repulsive potentials

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Investigation of electric transport in mixed conducting Na₂O modified zinc borate glasses for electrode material using broadband dielectric spectroscopy

Jyoti Ahlawat; Suman Pawaria; Preeti Redhu; Sajjan Dahiya; Anil Ohlan; Rajesh Punia; A. S. Maan

J. Chem. Phys. 159, 104503 (2023) https://doi.org/10.1063/5.0166317

Abstract

View articletitled, Investigation of electric transport in mixed conducting Na2O modified zinc borate glasses for electrode material using broadband dielectric spectroscopy

Supplementary Material

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Materials, Surfaces, and Interfaces

Spin-dependent charge transmission through chiral 2T3N self-assembled monolayer on Au

In Special Collection: Chiral Induced Spin Selectivity

Andrea Stefani; Massimo Innocenti; Walter Giurlani; Nicola Calisi; Maddalena Pedio; Roberto Felici; Laura Favaretto; Manuela Melucci; Chiara Zanardi; Andrew C. Jones; Suryakant Mishra; Nicola Zema; Claudio Fontanesi

J. Chem. Phys. 159, 104701 (2023) https://doi.org/10.1063/5.0151350

Abstract

View articletitled, Spin-dependent charge transmission through chiral 2T3N self-assembled monolayer on Au

Supplementary Material

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Machine learning for accelerated bandgap prediction in strain-engineered quaternary III–V semiconductors

Badal Mondal; Julia Westermayr; Ralf Tonner-Zech

J. Chem. Phys. 159, 104702 (2023) https://doi.org/10.1063/5.0159604

Abstract

View articletitled, Machine learning for accelerated bandgap prediction in strain-engineered quaternary III–V semiconductors

Supplementary Material

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Free energy decompositions illuminate synergistic effects in interfacial binding thermodynamics of mixed surfactant systems

Colin K. Egan; Ali Hassanali

J. Chem. Phys. 159, 104703 (2023) https://doi.org/10.1063/5.0163849

Abstract

View articletitled, Free energy decompositions illuminate synergistic effects in interfacial binding thermodynamics of mixed surfactant systems

Supplementary Material

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Atomistic simulations of calcium aluminosilicate interfaced with liquid water

F. Vuković; N. A. Garcia; S. Perera; M. Turchi; M. P. Andersson; M. Solvang; P. Raiteri; T. R. Walsh

J. Chem. Phys. 159, 104704 (2023) https://doi.org/10.1063/5.0164817

Abstract

View articletitled, Atomistic simulations of calcium aluminosilicate interfaced with liquid water

Supplementary Material

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Spontaneous Raman scattering from vibrational polaritons is obscured by reservoir states

Bar Cohn; Tikhon Filippov; Emanuel Ber; Lev Chuntonov

J. Chem. Phys. 159, 104705 (2023) https://doi.org/10.1063/5.0159666

Abstract

View articletitled, Spontaneous Raman scattering from vibrational polaritons is obscured by reservoir states

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Nanorod length-dependent photodriven H₂ production in 1D CdS–Pt heterostructures

In Special Collection: 40 Years of Colloidal Nanocrystals in JCP

Yawei Liu; Wenxing Yang; Qiaoli Chen; Zhaoxiong Xie; Tianquan Lian

J. Chem. Phys. 159, 104706 (2023) https://doi.org/10.1063/5.0157927

Abstract

View articletitled, Nanorod length-dependent photodriven H2 production in 1D CdS–Pt heterostructures

Supplementary Material

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Elucidating the water–anatase TiO₂(101) interface structure using infrared signatures and molecular dynamics

Christopher R. O’Connor; Marcos F. Calegari Andrade; Annabella Selloni; Greg A. Kimmel

J. Chem. Phys. 159, 104707 (2023) https://doi.org/10.1063/5.0161895

Abstract

View articletitled, Elucidating the water–anatase TiO2(101) interface structure using infrared signatures and molecular dynamics

Supplementary Material

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Continuous medium approach to approximate the high concentrated aqueous electrolyte with different types of electrochemical structure

Marion Maffre; Xuanze Wang; Jie Deng; Siraprapha Deebansok; Yachao Zhu; Frédéric Favier; Daniel Bélanger; Olivier Fontaine

J. Chem. Phys. 159, 104708 (2023) https://doi.org/10.1063/5.0167465

Abstract

View articletitled, Continuous medium approach to approximate the high concentrated aqueous electrolyte with different types of electrochemical structure

Supplementary Material

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Polymers and Soft Matter

Helical structures of achiral liquid crystals under cylindrical confinement

Ming Zhou; Yu-Wei Sun; Zhan-Wei Li; You-Liang Zhu; Bing Li; Zhao-Yan Sun

J. Chem. Phys. 159, 104901 (2023) https://doi.org/10.1063/5.0169062

Abstract

View articletitled, Helical structures of achiral liquid crystals under cylindrical confinement

Supplementary Material

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Polyzwitterion fast and slow mode behavior are coupled to phase separation as observed by dynamic laser light scattering

Phillip D. Pickett; Yuanchi Ma; Vivek M. Prabhu

J. Chem. Phys. 159, 104902 (2023) https://doi.org/10.1063/5.0162376

Abstract

View articletitled, Polyzwitterion fast and slow mode behavior are coupled to phase separation as observed by dynamic laser light scattering

Supplementary Material

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Wang–Landau sampling of lattice multiblock copolymers

Robert F. Bull; Alfred C. K. Farris; David P. Landau

J. Chem. Phys. 159, 104903 (2023) https://doi.org/10.1063/5.0161406

Abstract

View articletitled, Wang–Landau sampling of lattice multiblock copolymers

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Biological Molecules and Networks

Spectral analysis of DNA superhelical dynamics from molecular minicircle simulations

Jeremy D. Curuksu

J. Chem. Phys. 159, 105101 (2023) https://doi.org/10.1063/5.0164440

Abstract

View articletitled, Spectral analysis of DNA superhelical dynamics from molecular minicircle simulations

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Singlet–triplet dephasing in radical pairs in avian cryptochromes leads to time-dependent magnetic field effects

Matthew J. Golesworthy; Tilo Zollitsch; Jiate Luo; Dan Selby; Lauren E. Jarocha; Kevin B. Henbest; Olivier Paré-Labrosse; Rabea Bartölke; Jessica Schmidt; Jingjing Xu; Henrik Mouritsen; P. J. Hore; Christiane R. Timmel; Stuart R. Mackenzie

J. Chem. Phys. 159, 105102 (2023) https://doi.org/10.1063/5.0166675

Abstract

View articletitled, Singlet–triplet dephasing in radical pairs in avian cryptochromes leads to time-dependent magnetic field effects

Supplementary Material

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Theoretical modeling of the terahertz spectrum of l-tyrosine leads to experimental verification of previously unobserved vibrational mode

T. J. Sanders; J. L. Allen; J. Horvat; R. A. Lewis

J. Chem. Phys. 159, 105103 (2023) https://doi.org/10.1063/5.0165307

Abstract

View articletitled, Theoretical modeling of the terahertz spectrum of l-tyrosine leads to experimental verification of previously unobserved vibrational mode

Supplementary Material

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EDITORIALS

COMMUNICATIONS

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

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