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Volume 157, Issue 22

14 December 2022

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ISSN 0021-9606

EISSN 1089-7690

In this Issue

COMMUNICATIONS
ARTICLES
LETTERS TO THE EDITOR
- Errata

COMMUNICATIONS

Revealing the synergy between zinc and aluminum in Cu/ZnO/Al₂O₃ industrial catalyst

Yangyang Xu; Zhibin Dai; Yanyan Ding; Lixin Zhang

J. Chem. Phys. 157, 221101 (2022) https://doi.org/10.1063/5.0117718

Abstract

View articletitled, Revealing the synergy between zinc and aluminum in Cu/ZnO/Al2O3 industrial catalyst

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Transition state search and geometry relaxation throughout chemical compound space with quantum machine learning

In Special Collection: Modern Semiempirical Electronic Structure Methods

Stefan Heinen; Guido Falk von Rudorff; O. Anatole von Lilienfeld

J. Chem. Phys. 157, 221102 (2022) https://doi.org/10.1063/5.0112856

Abstract

View articletitled, Transition state search and geometry relaxation throughout chemical compound space with quantum machine learning

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ARTICLES

Theoretical Methods and Algorithms

Optimizing dynamical functions for speed with stochastic paths

Rebecca A. Bone; Jason R. Green

J. Chem. Phys. 157, 224101 (2022) https://doi.org/10.1063/5.0125479

Abstract

View articletitled, Optimizing dynamical functions for speed with stochastic paths

Supplementary Material

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CHORUS

The optimal tuning of electronic structure, magnetic, and optical properties of (Fe, V + V_O/V_Sn) co-doped SnO₂ via first-principles calculations

Yu Gao; Jianhong He; Huazhong Guo

J. Chem. Phys. 157, 224102 (2022) https://doi.org/10.1063/5.0128864

Abstract

View articletitled, The optimal tuning of electronic structure, magnetic, and optical properties of (Fe, V + VO/VSn) co-doped SnO2 via first-principles calculations

Supplementary Material

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Assessing transition rates as functions of environmental variables

Luca Donati; Marcus Weber

J. Chem. Phys. 157, 224103 (2022) https://doi.org/10.1063/5.0109555

Abstract

View articletitled, Assessing transition rates as functions of environmental variables

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Minimal model of excited-state symmetry breaking in symmetric dimers and covalently linked dyads

Ivan F. Antipov; Anatoly I. Ivanov

J. Chem. Phys. 157, 224104 (2022) https://doi.org/10.1063/5.0129697

Abstract

View articletitled, Minimal model of excited-state symmetry breaking in symmetric dimers and covalently linked dyads

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A truncated Davidson method for the efficient “chemically accurate” calculation of full configuration interaction wavefunctions without any large matrix diagonalization

Stephen J. Cotton

J. Chem. Phys. 157, 224105 (2022) https://doi.org/10.1063/5.0115796

Abstract

View articletitled, A truncated Davidson method for the efficient “chemically accurate” calculation of full configuration interaction wavefunctions without any large matrix diagonalization

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CHORUS

Realizability of iso-g₂ processes via effective pair interactions

Haina Wang; Frank H. Stillinger; Salvatore Torquato

J. Chem. Phys. 157, 224106 (2022) https://doi.org/10.1063/5.0130679

Abstract

View articletitled, Realizability of iso-g2 processes via effective pair interactions

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CHORUS

On the practical truncation tier of fermionic hierarchical equations of motion

Xu Ding; Daochi Zhang; Lyuzhou Ye; Xiao Zheng; YiJing Yan

J. Chem. Phys. 157, 224107 (2022) https://doi.org/10.1063/5.0130355

Abstract

View articletitled, On the practical truncation tier of fermionic hierarchical equations of motion

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On the theory of the spin I = 1/2 double quantum NMR: Effects of spins spatial displacements between RF pulses

I. V. Brekotkin; N. F. Fatkullin; K. Lindt; C. Mattea; S. Stapf

J. Chem. Phys. 157, 224108 (2022) https://doi.org/10.1063/5.0124510

Abstract

View articletitled, On the theory of the spin I = 1/2 double quantum NMR: Effects of spins spatial displacements between RF pulses

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A two-site triplet exciton hopping model: Application to ³P₇₀₀

Yuri E. Kandrashkin; Art van der Est

J. Chem. Phys. 157, 224109 (2022) https://doi.org/10.1063/5.0132157

Abstract

View articletitled, A two-site triplet exciton hopping model: Application to 3P700

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Spin–orbit couplings within spin-conserving and spin-flipping time-dependent density functional theory: Implementation and benchmark calculations

Saikiran Kotaru; Pavel Pokhilko; Anna I. Krylov

J. Chem. Phys. 157, 224110 (2022) https://doi.org/10.1063/5.0130868

Abstract

View articletitled, Spin–orbit couplings within spin-conserving and spin-flipping time-dependent density functional theory: Implementation and benchmark calculations

Supplementary Material

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CHORUS

Magnetic phases of spatially modulated spin-1 chains in Rydberg excitons: Classical and quantum simulations

Manas Sajjan; Hadiseh Alaeian; Sabre Kais

J. Chem. Phys. 157, 224111 (2022) https://doi.org/10.1063/5.0128283

Abstract

View articletitled, Magnetic phases of spatially modulated spin-1 chains in Rydberg excitons: Classical and quantum simulations

Supplementary Material

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CHORUS

A noise-robust data assimilation method for crystal structure determination using powder diffraction intensity

Seiji Yoshikawa; Ryuhei Sato; Ryosuke Akashi; Synge Todo; Shinji Tsuneyuki

J. Chem. Phys. 157, 224112 (2022) https://doi.org/10.1063/5.0125553

Abstract

View articletitled, A noise-robust data assimilation method for crystal structure determination using powder diffraction intensity

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Advanced Experimental Techniques

Tracking structural solvent reorganization and recombination dynamics following e⁻ photoabstraction from aqueous I⁻ with femtosecond x-ray spectroscopy and scattering

In Special Collection: JCP Editors' Choice 2022

Peter Vester; Katharina Kubicek; Roberto Alonso-Mori; Tadesse Assefa; Elisa Biasin; Morten Christensen; Asmus O. Dohn; Tim B. van Driel; Andreas Galler; Wojciech Gawelda; Tobias C. B. Harlang; Niels E. Henriksen; Kasper S. Kjær; Thomas S. Kuhlman; Zoltán Németh; Zhangatay Nurekeyev; Mátyás Pápai; Jochen Rittman; György Vankó; Hasan Yavas; Diana B. Zederkof; Uwe Bergmann; Martin M. Nielsen; Klaus B. Møller; Kristoffer Haldrup; Christian Bressler

J. Chem. Phys. 157, 224201 (2022) https://doi.org/10.1063/5.0107224

Abstract

View articletitled, Tracking structural solvent reorganization and recombination dynamics following e− photoabstraction from aqueous I− with femtosecond x-ray spectroscopy and scattering

Supplementary Material

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In operando measurements of high explosives

In Special Collection: In situ and Operando Characterization

Dhanalakshmi Sellan; Xuan Zhou; Lawrence Salvati, III; Siva Kumar Valluri; Dana D. Dlott

J. Chem. Phys. 157, 224202 (2022) https://doi.org/10.1063/5.0126703

Abstract

View articletitled, In operando measurements of high explosives

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Deciphering the effects of electrolyte concentration on the performance of lithium batteries by correlative surface characterization

In Special Collection: In situ and Operando Characterization

Shiwen Li; Guohui Zhang; Caixia Meng; Chao Wang; Xianjin Li; Hanbing Liu; Yanxiao Ning; Qiang Fu

J. Chem. Phys. 157, 224203 (2022) https://doi.org/10.1063/5.0130338

Abstract

View articletitled, Deciphering the effects of electrolyte concentration on the performance of lithium batteries by correlative surface characterization

Supplementary Material

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Typical at glance but interesting when analyzed in detail: A story of Tris hydration

V. Agieienko; V. Neklyudov; R. Buchner

J. Chem. Phys. 157, 224204 (2022) https://doi.org/10.1063/5.0128391

Abstract

View articletitled, Typical at glance but interesting when analyzed in detail: A story of Tris hydration

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Atoms, Molecules, and Clusters

Fully quantum calculations of the line shape parameters for 1-0 P(22) and P(31) lines of CO perturbed by He or Ar

Shijie Chai; Qixin Chen; Dongzheng Yang; Yanzi Zhou; Daiqian Xie

J. Chem. Phys. 157, 224301 (2022) https://doi.org/10.1063/5.0124989

Abstract

View articletitled, Fully quantum calculations of the line shape parameters for 1-0 P(22) and P(31) lines of CO perturbed by He or Ar

Supplementary Material

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Comparative study of the H and D abstraction in the H + CH₃D reaction with a ten-dimensional quantum dynamics model

Mingjuan Yang; Tong Cheng; Rui Zheng; Hongwei Song; Minghui Yang

J. Chem. Phys. 157, 224302 (2022) https://doi.org/10.1063/5.0130603

Abstract

View articletitled, Comparative study of the H and D abstraction in the H + CH3D reaction with a ten-dimensional quantum dynamics model

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Absorption band structure of the photochromic dimethyldihydropyrene/metacyclophanediene couple. Insight from vibronic coupling theory

Rudraditya Sarkar; Marie-Catherine Heitz; Martial Boggio-Pasqua

J. Chem. Phys. 157, 224303 (2022) https://doi.org/10.1063/5.0125114

Abstract

View articletitled, Absorption band structure of the photochromic dimethyldihydropyrene/metacyclophanediene couple. Insight from vibronic coupling theory

Supplementary Material

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Chemical reactivity under collective vibrational strong coupling

Derek S. Wang; Johannes Flick; Susanne F. Yelin

J. Chem. Phys. 157, 224304 (2022) https://doi.org/10.1063/5.0124551

Abstract

View articletitled, Chemical reactivity under collective vibrational strong coupling

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Vibrational relaxation of high levels of H₂O by collisions with Ar as studied by infrared chemiluminescence

N. I. Butkovskaya; D. W. Setser

J. Chem. Phys. 157, 224305 (2022) https://doi.org/10.1063/5.0130747

Abstract

View articletitled, Vibrational relaxation of high levels of H2O by collisions with Ar as studied by infrared chemiluminescence

Supplementary Material

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Gas phase $C_{6} H_{6}^{-}$ anion: Electronic stabilization by opening of the benzene ring

Andriy Pysanenko; Ivo S. Vinklárek; Juraj Fedor; Michal Fárník; Stefan Bergmeister; Vojtech Kostal; Tatiana Nemirovich; Pavel Jungwirth

J. Chem. Phys. 157, 224306 (2022) https://doi.org/10.1063/5.0130998

Abstract

View articletitled, Gas phase <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mrow><mtext>C</mtext></mrow><mrow><mn>6</mn></mrow></msub><msubsup xmlns=""><mrow><mspace width="-0.17em"></mspace><mtext>H</mtext></mrow><mrow><mn>6</mn></mrow><mrow><mo>−</mo></mrow></msubsup></math> anion: Electronic stabilization by opening of the benzene ring

Supplementary Material

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Liquids, Glasses, and Crystals

One experiment makes a direct comparison of structural recovery with equilibrium relaxation

Ranko Richert

J. Chem. Phys. 157, 224501 (2022) https://doi.org/10.1063/5.0131342

Abstract

View articletitled, One experiment makes a direct comparison of structural recovery with equilibrium relaxation

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CHORUS

Materials, Surfaces, and Interfaces

Nb-doped La_0.6Sr_0.4FeO_3−δ as an electrolyte for intermediate-temperature solid oxide fuel cells

Liwen Zuo; Cong Jiang; Yu Liu; Dan Zheng; Kang Yuan; Hao Wang; Baoyuan Wang

J. Chem. Phys. 157, 224701 (2022) https://doi.org/10.1063/5.0126865

Abstract

View articletitled, Nb-doped La0.6Sr0.4FeO3−δ as an electrolyte for intermediate-temperature solid oxide fuel cells

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Superoxide intermediate in the oxygen reduction on a zinc hydroxide model corrosion product

In Special Collection: In situ and Operando Characterization

Simantini Nayak; P. Ulrich Biedermann; Andreas Erbe

J. Chem. Phys. 157, 224702 (2022) https://doi.org/10.1063/5.0130076

Abstract

View articletitled, Superoxide intermediate in the oxygen reduction on a zinc hydroxide model corrosion product

Supplementary Material

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Acidity and metal complexation of edge surface of birnessite-type MnO₂: Insight from first principles simulations

In Special Collection: Chemical Physics of Electrochemical Energy Materials

Yingchun Zhang; Xiandong Liu; Xiancai Lu

J. Chem. Phys. 157, 224703 (2022) https://doi.org/10.1063/5.0125682

Abstract

View articletitled, Acidity and metal complexation of edge surface of birnessite-type MnO2: Insight from first principles simulations

Supplementary Material

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Modeling gas permeation mechanisms through 2D membranes: Comparison between a phenomenological model and extensive molecular simulations

Juncheng Guo; Guillaume Galliero; Romain Vermorel

J. Chem. Phys. 157, 224704 (2022) https://doi.org/10.1063/5.0128632

Abstract

View articletitled, Modeling gas permeation mechanisms through 2D membranes: Comparison between a phenomenological model and extensive molecular simulations

Supplementary Material

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Chemical Physics Software

Probabilistic computations of virial coefficients of polymeric structures described by rigid configurations of spherical particles: A fundamental extension of the ZENO program

Arpit Bansal; Andrew J. Schultz; Jack F. Douglas; David A. Kofke

J. Chem. Phys. 157, 224801 (2022) https://doi.org/10.1063/5.0127465

Abstract

View articletitled, Probabilistic computations of virial coefficients of polymeric structures described by rigid configurations of spherical particles: A fundamental extension of the ZENO program

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Polymers and Soft Matter

Explicit analytical form for memory kernel in the generalized Langevin equation for end-to-end vector of Rouse chains

Xiaofei Tian; Xiaolei Xu; Ye Chen; Jizhong Chen; Wen-Sheng Xu

J. Chem. Phys. 157, 224901 (2022) https://doi.org/10.1063/5.0124925

Abstract

View articletitled, Explicit analytical form for memory kernel in the generalized Langevin equation for end-to-end vector of Rouse chains

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Active glassy dynamics is unaffected by the microscopic details of self-propulsion

Vincent E. Debets; Liesbeth M. C. Janssen

J. Chem. Phys. 157, 224902 (2022) https://doi.org/10.1063/5.0127569

Abstract

View articletitled, Active glassy dynamics is unaffected by the microscopic details of self-propulsion

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Single-orientation colloidal crystals from capillary-action-induced shear

In Special Collection: Fluids Meet Solids

Nicholas H. P. Orr; Taiki Yanagishima; Igor P. Dolbnya; Andrei V. Petukhov; Roel P. A. Dullens

J. Chem. Phys. 157, 224903 (2022) https://doi.org/10.1063/5.0112602

Abstract

View articletitled, Single-orientation colloidal crystals from capillary-action-induced shear

Supplementary Material

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Interfacial microstructure of neutral and charged polymer brushes: A density functional theory study

In Special Collection: 2022 JCP Emerging Investigators Special Collection

Leying Qing; Jian Jiang

J. Chem. Phys. 157, 224904 (2022) https://doi.org/10.1063/5.0122397

Abstract

View articletitled, Interfacial microstructure of neutral and charged polymer brushes: A density functional theory study

Supplementary Material

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Microscopic field theory for structure formation in systems of self-propelled particles with generic torques

Elena Sesé-Sansa; Demian Levis; Ignacio Pagonabarraga

J. Chem. Phys. 157, 224905 (2022) https://doi.org/10.1063/5.0123680

Abstract

View articletitled, Microscopic field theory for structure formation in systems of self-propelled particles with generic torques

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Kinetics of isotropic to string-like phase switching in electrorheological fluids of nanocubes

L. Tonti; F. A. García Daza; A. Patti

J. Chem. Phys. 157, 224906 (2022) https://doi.org/10.1063/5.0120631

Abstract

View articletitled, Kinetics of isotropic to string-like phase switching in electrorheological fluids of nanocubes

Supplementary Material

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Deciphering electric field induced spatial pattern formation in the photosensitive chlorine-dioxide iodine malonic acid reaction and the Brusselator reaction-diffusion systems

Tarpan Maiti; Pushpita Ghosh

J. Chem. Phys. 157, 224907 (2022) https://doi.org/10.1063/5.0128089

Abstract

View articletitled, Deciphering electric field induced spatial pattern formation in the photosensitive chlorine-dioxide iodine malonic acid reaction and the Brusselator reaction-diffusion systems

Supplementary Material

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Experimental study of phase separation in dynamically asymmetric unentangled polymer blend

Takeshi Sato; Yumi Matsumiya; Hiroshi Watanabe

J. Chem. Phys. 157, 224908 (2022) https://doi.org/10.1063/5.0124087

Abstract

View articletitled, Experimental study of phase separation in dynamically asymmetric unentangled polymer blend

Supplementary Material

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Biological Molecules and Networks

Dynamic properties of a self-replicating peptide network with inhibition

Lucille G. Gagnon; Maia E. Czaikowski; Enrique Peacock-López

J. Chem. Phys. 157, 225101 (2022) https://doi.org/10.1063/5.0119945

Abstract

View articletitled, Dynamic properties of a self-replicating peptide network with inhibition

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Molecular dynamics simulation of cancer cell membrane perforated by shockwave induced bubble collapse

Nguyen Hoang Linh; Viet Hoang Man; Mai Suan Li; Junmei Wang; Philippe Derreumaux; Thi Ly Mai; Phuong H. Nguyen

J. Chem. Phys. 157, 225102 (2022) https://doi.org/10.1063/5.0105675

Abstract

View articletitled, Molecular dynamics simulation of cancer cell membrane perforated by shockwave induced bubble collapse

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Disruption of electrostatic contacts in the HNH nuclease from a thermophilic Cas9 rewires allosteric motions and enhances high-temperature DNA cleavage

In Special Collection: New Views of Allostery

Helen B. Belato; Carmelissa Norbrun; Jinping Luo; Chinmai Pindi; Souvik Sinha; Alexandra M. D’Ordine; Gerwald Jogl; Giulia Palermo; George P. Lisi

J. Chem. Phys. 157, 225103 (2022) https://doi.org/10.1063/5.0128815

Abstract

View articletitled, Disruption of electrostatic contacts in the HNH nuclease from a thermophilic Cas9 rewires allosteric motions and enhances high-temperature DNA cleavage

Supplementary Material

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CHORUS

LETTERS TO THE EDITOR

Errata

Publisher’s Note: “Ab initio quantum scattering calculations for the CO–O₂ system and a new CO–O₂ potential energy surface: O₂ and air broadening of the R(0) line in CO” [J. Chem. Phys. 157, 174310 (2022)]

Adam Zadrożny; Hubert Jóźwiak; Ernesto Quintas-Sánchez; Richard Dawes; Piotr Wcisło

J. Chem. Phys. 157, 229901 (2022) https://doi.org/10.1063/5.0135156

Extract

View articletitled, Publisher’s Note: “Ab initio quantum scattering calculations for the CO–O2 system and a new CO–O2 potential energy surface: O2 and air broadening of the R(0) line in CO” [J. Chem. Phys. 157, 174310 (2022)]

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COMMUNICATIONS

ARTICLES

Theoretical Methods and Algorithms

Advanced Experimental Techniques

Atoms, Molecules, and Clusters

Liquids, Glasses, and Crystals

Materials, Surfaces, and Interfaces

Chemical Physics Software

Polymers and Soft Matter

Biological Molecules and Networks

LETTERS TO THE EDITOR

Errata

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