Issues

PERSPECTIVES

The structure of water: A historical perspective

John L. Finney

J. Chem. Phys. 160, 060901 (2024) https://doi.org/10.1063/5.0182665

Abstract

View articletitled, The structure of water: A historical perspective

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REVIEWS

Chiral plasmonic sensing: From the perspective of light–matter interaction

In Special Collection: Chirality of Plasmonic Structures and Materials

Ryeong Myeong Kim; Jeong Hyun Han; Soo Min Lee; Hyeohn Kim; Yae-Chan Lim; Hye-Eun Lee; Hyo-Yong Ahn; Yoon Ho Lee; In Han Ha; Ki Tae Nam

J. Chem. Phys. 160, 061001 (2024) https://doi.org/10.1063/5.0178485

Abstract

View articletitled, Chiral plasmonic sensing: From the perspective of light–matter interaction

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COMMUNICATIONS

Non-linear light–matter interactions from the Bethe–Salpeter equation

Nina Rauwolf; Wim Klopper; Christof Holzer

J. Chem. Phys. 160, 061101 (2024) https://doi.org/10.1063/5.0191499

Abstract

View articletitled, Non-linear light–matter interactions from the Bethe–Salpeter equation

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A bond swap algorithm for simulating dynamically crosslinked polymers

Peilin Rao; Xiuyang Xia; Ran Ni

J. Chem. Phys. 160, 061102 (2024) https://doi.org/10.1063/5.0186553

Abstract

View articletitled, A bond swap algorithm for simulating dynamically crosslinked polymers

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ARTICLES

Theoretical Methods and Algorithms

On a direct method of calculating pressure in the canonical ensemble

Fernando Takeshi Tanouye; Jozismar Rodrigues Alves

J. Chem. Phys. 160, 064101 (2024) https://doi.org/10.1063/5.0187585

Abstract

View articletitled, On a direct method of calculating pressure in the canonical ensemble

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On the performance of HRPA(D) for NMR spin–spin coupling constants: Smaller molecules, aromatic and fluoroaromatic compounds

Louise Møller Jessen; Stephan P. A. Sauer

J. Chem. Phys. 160, 064102 (2024) https://doi.org/10.1063/5.0189932

Abstract

View articletitled, On the performance of HRPA(D) for NMR spin–spin coupling constants: Smaller molecules, aromatic and fluoroaromatic compounds

Supplementary Material

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Hartree–Fock–Bogoliubov theory for number-parity-violating fermionic Hamiltonians

Thomas M. Henderson; Shadan Ghassemi Tabrizi; Guo P. Chen; Gustavo E. Scuseria

J. Chem. Phys. 160, 064103 (2024) https://doi.org/10.1063/5.0188155

Abstract

View articletitled, Hartree–Fock–Bogoliubov theory for number-parity-violating fermionic Hamiltonians

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CHORUS

The effective relativistic coupling by asymptotic representation approach for molecules with multiple relativistic atoms

Nicole Weike; Wolfgang Eisfeld

J. Chem. Phys. 160, 064104 (2024) https://doi.org/10.1063/5.0191529

Abstract

View articletitled, The effective relativistic coupling by asymptotic representation approach for molecules with multiple relativistic atoms

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Ultrafast vibrational energy redistribution in cyclotrimethylene trinitramine (RDX)

Lingyu Zhang; Huajie Song; Yanqiang Yang; Zhongjun Zhou; Jilong Zhang; Zexing Qu

J. Chem. Phys. 160, 064105 (2024) https://doi.org/10.1063/5.0184468

Abstract

View articletitled, Ultrafast vibrational energy redistribution in cyclotrimethylene trinitramine (RDX)

Supplementary Material

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Comparing first-principles density functionals plus corrections for the lattice dynamics of YBa₂Cu₃O₆

In Special Collection: John Perdew Festschrift

Jinliang Ning; Christopher Lane; Bernardo Barbiellini; Robert S. Markiewicz; Arun Bansil; Adrienn Ruzsinszky; John P. Perdew; Jianwei Sun

J. Chem. Phys. 160, 064106 (2024) https://doi.org/10.1063/5.0181349

Abstract

View articletitled, Comparing first-principles density functionals plus corrections for the lattice dynamics of YBa₂Cu₃O₆

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CHORUS

Weak second-order quantum state diffusion unraveling of the Lindblad master equation

In Special Collection: John Perdew Festschrift

Sayak Adhikari; Roi Baer

J. Chem. Phys. 160, 064107 (2024) https://doi.org/10.1063/5.0191947

Abstract

View articletitled, Weak second-order quantum state diffusion unraveling of the Lindblad master equation

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Theory and modeling of molecular modes in the NMR relaxation of fluids

Thiago J. Pinheiro dos Santos; Betul Orcan-Ekmekci; Walter G. Chapman; Philip M. Singer; Dilipkumar N. Asthagiri

J. Chem. Phys. 160, 064108 (2024) https://doi.org/10.1063/5.0180040

Abstract

View articletitled, Theory and modeling of molecular modes in the NMR relaxation of fluids

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CHORUS

Compact sum-of-products form of the molecular electronic Hamiltonian based on canonical polyadic decomposition

Sudip Sasmal; Markus Schröder; Oriol Vendrell

J. Chem. Phys. 160, 064109 (2024) https://doi.org/10.1063/5.0192012

Abstract

View articletitled, Compact sum-of-products form of the molecular electronic Hamiltonian based on canonical polyadic decomposition

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COMPASS: Double-ended saddle point search as a constrained optimization problem

Martin Sommer-Jörgensen; Stefan Goedecker

J. Chem. Phys. 160, 064110 (2024) https://doi.org/10.1063/5.0186903

Abstract

View articletitled, COMPASS: Double-ended saddle point search as a constrained optimization problem

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Asymmetric membrane “sticky tape” enables simultaneous relaxation of area and curvature in simulation

Samuel L. Foley; Markus Deserno

J. Chem. Phys. 160, 064111 (2024) https://doi.org/10.1063/5.0189771

Abstract

View articletitled, Asymmetric membrane “sticky tape” enables simultaneous relaxation of area and curvature in simulation

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CHORUS

Development and application of hybrid AIMD/cDFT simulations for atomic-to-mesoscale chemistry

Duo Song; Eric J. Bylaska; Maria L. Sushko; Kevin M. Rosso

J. Chem. Phys. 160, 064112 (2024) https://doi.org/10.1063/5.0190686

Abstract

View articletitled, Development and application of hybrid AIMD/cDFT simulations for atomic-to-mesoscale chemistry

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CHORUS

Theory of moment propagation for quantum dynamics in single-particle description

Nicholas J. Boyer; Christopher Shepard; Ruiyi Zhou; Jianhang Xu; Yosuke Kanai

J. Chem. Phys. 160, 064113 (2024) https://doi.org/10.1063/5.0174669

Abstract

View articletitled, Theory of moment propagation for quantum dynamics in single-particle description

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CHORUS

Discovering novel halide perovskite alloys using multi-fidelity machine learning and genetic algorithm

Jiaqi Yang; Panayotis Manganaris; Arun Mannodi-Kanakkithodi

J. Chem. Phys. 160, 064114 (2024) https://doi.org/10.1063/5.0182543

Abstract

View articletitled, Discovering novel halide perovskite alloys using multi-fidelity machine learning and genetic algorithm

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Combining extrapolated electron localization functions and Berlin’s binding functions for the prediction of dissociative electron attachment

In Special Collection: John Perdew Festschrift

Charlotte Titeca; Thomas-C. Jagau; Frank De Proft

J. Chem. Phys. 160, 064115 (2024) https://doi.org/10.1063/5.0180011

Abstract

View articletitled, Combining extrapolated electron localization functions and Berlin’s binding functions for the prediction of dissociative electron attachment

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Efficient periodic resolution-of-the-identity Hartree–Fock exchange method with k-point sampling and Gaussian basis sets

Augustin Bussy; Jürg Hutter

J. Chem. Phys. 160, 064116 (2024) https://doi.org/10.1063/5.0189659

Abstract

View articletitled, Efficient periodic resolution-of-the-identity Hartree–Fock exchange method with <strong>k</strong>-point sampling and Gaussian basis sets

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Balanced implicit Patankar–Euler methods for positive solutions of stochastic differential equations of biological regulatory systems

Aimin Chen; Quanwei Ren; Tianshou Zhou; Pamela Burrage; Tianhai Tian; Kevin Burrage

J. Chem. Phys. 160, 064117 (2024) https://doi.org/10.1063/5.0187202

Abstract

View articletitled, Balanced implicit Patankar–Euler methods for positive solutions of stochastic differential equations of biological regulatory systems

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Advanced Experimental Techniques

A versatile apparatus for simultaneous trapping of multiple species of ultracold atoms and ions to enable studies of low energy collisions and cold chemistry

In Special Collection: 2024 JCP Emerging Investigators Special Collection

Bubai Rahaman; Satyabrata Baidya; Sourav Dutta

J. Chem. Phys. 160, 064201 (2024) https://doi.org/10.1063/5.0193481

Abstract

View articletitled, A versatile apparatus for simultaneous trapping of multiple species of ultracold atoms and ions to enable studies of low energy collisions and cold chemistry

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Atoms, Molecules, and Clusters

Quantum state-to-state nonadiabatic dynamics of the charge transfer reaction H⁺ + NO(X²Π) → H + NO⁺(X¹Σ⁺): Influence of ro-vibrational excitation of NO

Zhimo Wang; Siting Hou; Hong Gao; Changjian Xie

J. Chem. Phys. 160, 064301 (2024) https://doi.org/10.1063/5.0190980

Abstract

View articletitled, Quantum state-to-state nonadiabatic dynamics of the charge transfer reaction H⁺ + NO(<em>X</em>²Π) → H + NO⁺(<em>X</em>¹Σ⁺): Influence of ro-vibrational excitation of NO

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Theoretical study of the O(³P) + CN(X²$Σ+$⁠) → CO(X¹Σ⁺) + N(²D)/N(⁴S) reactions

Dandan Lu; Márcio O. Alves; Breno R. L. Galvão; Hua Guo

J. Chem. Phys. 160, 064302 (2024) https://doi.org/10.1063/5.0188867

Abstract

View articletitled, Theoretical study of the O(³P) + CN(X²<span class="inline-formula no-formula-id"><span class="mathFormula"></span><math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mrow><mi mathvariant="normal">Σ</mi></mrow><mrow><mo>+</mo></mrow></msup></math>⁠</span>) → CO(X¹Σ⁺) + N(²D)/N(⁴S) reactions

Supplementary Material

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Spectroscopic observation of Feshbach resonances in the tellurium dimer anion

Shuaiting Yan; Rui Zhang; Yuzhu Lu; Chuangang Ning

J. Chem. Phys. 160, 064303 (2024) https://doi.org/10.1063/5.0190983

Abstract

View articletitled, Spectroscopic observation of Feshbach resonances in the tellurium dimer anion

Supplementary Material

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Automated potential energy surface development and comprehensive dynamics for the F + CH₃NH₂ reaction

Tímea Szűcs; Gábor Czakó

J. Chem. Phys. 160, 064304 (2024) https://doi.org/10.1063/5.0191398

Abstract

View articletitled, Automated potential energy surface development and comprehensive dynamics for the F + CH₃NH₂ reaction

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Valence shell electronically excited states of norbornadiene and quadricyclane

Joseph C. Cooper; David M. P. Holland; Rebecca A. Ingle; Matteo Bonanomi; Davide Faccialà; Nelson De Oliveira; Abdul R. Abid; Julien Bachmann; Surjendu Bhattacharyya; Kurtis Borne; Michael Bosch; Martin Centurion; Keyu Chen; Ruaridh J. G. Forbes; Huynh V. S. Lam; Asami Odate; Artem Rudenko; Anbu S. Venkatachalam; Caterina Vozzi; Enliang Wang; Peter M. Weber; Michael N. R. Ashfold; Adam Kirrander; Daniel Rolles

J. Chem. Phys. 160, 064305 (2024) https://doi.org/10.1063/5.0187707

Abstract

View articletitled, Valence shell electronically excited states of norbornadiene and quadricyclane

Supplementary Material

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CHORUS

An ensemble of excited molecules collectively emits multiple-frequency real and virtual photons

Lorenz S. Cederbaum; Alexander I. Kuleff

J. Chem. Phys. 160, 064306 (2024) https://doi.org/10.1063/5.0184737

Abstract

View articletitled, An ensemble of excited molecules collectively emits multiple-frequency real and virtual photons

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Fourier-transform spectroscopy and global deperturbation treatment of the $A1Σu+$ and b³Π_u states of K₂ in the entire bound energy range

I. Klincare; A. Lapins; M. Tamanis; R. Ferber; A. Zaitsevskii; E. A. Pazyuk; A. V. Stolyarov

J. Chem. Phys. 160, 064307 (2024) https://doi.org/10.1063/5.0188443

Abstract

View articletitled, Fourier-transform spectroscopy and global deperturbation treatment of the <span class="inline-formula no-formula-id"><span class="mathFormula"></span><math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mrow><mi>A</mi></mrow><mrow><mn>1</mn></mrow></msup><msubsup xmlns=""><mrow><mi mathvariant="normal">Σ</mi></mrow><mrow><mi>u</mi></mrow><mrow><mo>+</mo></mrow></msubsup></math></span> and <em>b</em>³Π_<em>u</em> states of K₂ in the entire bound energy range

Supplementary Material

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Liquids, Glasses, and Crystals

Pressure dependent structure of amorphous magnesium aluminosilicates: The effect of replacing magnesia by alumina at the enstatite composition

In Special Collection: 2023 JCP Emerging Investigators Special Collection

Hesameddin Mohammadi; Anita Zeidler; Randall E. Youngman; Henry E. Fischer; Philip S. Salmon

J. Chem. Phys. 160, 064501 (2024) https://doi.org/10.1063/5.0189392

Abstract

View articletitled, Pressure dependent structure of amorphous magnesium aluminosilicates: The effect of replacing magnesia by alumina at the enstatite composition

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Enantioselective control in chiral crystallization of ethylenediamine sulfate using optical trapping with circularly polarized laser beams

In Special Collection: JCP Editors’ Choice 2023 , Chirality of Plasmonic Structures and Materials

Teruki Sugiyama; Tung-Ming Lin; Hao-Tse Su; An-Chieh Cheng; Keiji Sasaki

J. Chem. Phys. 160, 064502 (2024) https://doi.org/10.1063/5.0186018

Abstract

View articletitled, Enantioselective control in chiral crystallization of ethylenediamine sulfate using optical trapping with circularly polarized laser beams

Supplementary Material

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Correlation-induced viscous dissipation in concentrated electrolytes

In Special Collection: 2024 JCP Emerging Investigators Special Collection

Paul Robin

J. Chem. Phys. 160, 064503 (2024) https://doi.org/10.1063/5.0188215

Abstract

View articletitled, Correlation-induced viscous dissipation in concentrated electrolytes

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Novel approach for designing order parameters of clathrate hydrate structures by graph neural network

In Special Collection: Porous Solids for Energy Applications

Satoki Ishiai; Katsuhiro Endo; Paul E. Brumby; Amadeu K. Sum; Kenji Yasuoka

J. Chem. Phys. 160, 064504 (2024) https://doi.org/10.1063/5.0177815

Abstract

View articletitled, Novel approach for designing order parameters of clathrate hydrate structures by graph neural network

Supplementary Material

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CHORUS

Dynamical arrest transition of a bidisperse two-patchy colloidal dispersion: A dynamic Monte Carlo study

Roger Ramírez-Kantun; Gabriel Pérez-Ángel; Ramón Castañeda-Priego

J. Chem. Phys. 160, 064505 (2024) https://doi.org/10.1063/5.0187840

Abstract

View articletitled, Dynamical arrest transition of a bidisperse two-patchy colloidal dispersion: A dynamic Monte Carlo study

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Materials, Surfaces, and Interfaces

Molecular dynamics simulation study of water structure and dynamics on the gold electrode surface with adsorbed 4-mercaptobenzonitrile

In Special Collection: Time-resolved Vibrational Spectroscopy

Kijeong Kwac; Nan Yang; Matthew J. Ryan; Martin T. Zanni; Minhaeng Cho

J. Chem. Phys. 160, 064701 (2024) https://doi.org/10.1063/5.0189122

Abstract

View articletitled, Molecular dynamics simulation study of water structure and dynamics on the gold electrode surface with adsorbed 4-mercaptobenzonitrile

Supplementary Material

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Effects of plasmon coupling on circular dichroism of chiral nanoparticle arrays

In Special Collection: Chirality of Plasmonic Structures and Materials

Shuki Kuroki; Takuya Ishida; Tetsu Tatsuma

J. Chem. Phys. 160, 064702 (2024) https://doi.org/10.1063/5.0185286

Abstract

View articletitled, Effects of plasmon coupling on circular dichroism of chiral nanoparticle arrays

Supplementary Material

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Structural and Na-ion diffusion behavior of O3/P3/P2-type NaNi_1/3Mn_1/3Fe_1/3O₂ cathode for Na-ion batteries from first-principles study

Lei Su; Baozhen Sun; Musheng Wu; Gang Liu; Bo Xu; Chuying Ouyang

J. Chem. Phys. 160, 064703 (2024) https://doi.org/10.1063/5.0187281

Abstract

View articletitled, Structural and Na-ion diffusion behavior of O3/P3/P2-type NaNi_1/3Mn_1/3Fe_1/3O₂ cathode for Na-ion batteries from first-principles study

Supplementary Material

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Phonon modes controlled by primary chemical structure of partially fluorinated dimyristoylphosphatidylcholine (DMPC) revealed by multiple-angle incidence resolution spectrometry (MAIRS)

Takeshi Hasegawa; Ai Nakagawara; Toshiyuki Takagi; Takafumi Shimoaka; Nobutaka Shioya; Masashi Sonoyama

J. Chem. Phys. 160, 064704 (2024) https://doi.org/10.1063/5.0190441

Abstract

View articletitled, Phonon modes controlled by primary chemical structure of partially fluorinated dimyristoylphosphatidylcholine (DMPC) revealed by multiple-angle incidence resolution spectrometry (MAIRS)

Supplementary Material

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Thermal effects on chemically induced Marangoni convection around A + B → C reaction fronts

A. Bigaj; V. Upadhyay; L. Rongy

J. Chem. Phys. 160, 064705 (2024) https://doi.org/10.1063/5.0187785

Abstract

View articletitled, Thermal effects on chemically induced Marangoni convection around <strong>A</strong> + <strong>B</strong> → <strong>C</strong> reaction fronts

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Polymers and Soft Matter

How fork-length asymmetry affects solvent connectivity and diffusion in grafted polymeric model membranes

G. Dorenbos

J. Chem. Phys. 160, 064901 (2024) https://doi.org/10.1063/5.0193120

Abstract

View articletitled, How fork-length asymmetry affects solvent connectivity and diffusion in grafted polymeric model membranes

Supplementary Material

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Detailed dynamical features of the slow hydration water in the vicinity of poly(ethylene oxide) chains

In Special Collection: Water: Molecular Origins of its Anomalies

T. Kikuchi; T. Tominaga; D. Murakami; N. R. de Souza; M. Tanaka; H. Seto

J. Chem. Phys. 160, 064902 (2024) https://doi.org/10.1063/5.0185432

Abstract

View articletitled, Detailed dynamical features of the slow hydration water in the vicinity of poly(ethylene oxide) chains

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Polymeric liquids in mesoporous photonic structures: From precursor film spreading to imbibition dynamics at the nanoscale

In Special Collection: Polymer Nanoconfinement

Guido Dittrich; Luisa G. Cencha; Martin Steinhart; Ralf B. Wehrspohn; Claudio L. A. Berli; Raul Urteaga; Patrick Huber

J. Chem. Phys. 160, 064903 (2024) https://doi.org/10.1063/5.0189633

Abstract

View articletitled, Polymeric liquids in mesoporous photonic structures: From precursor film spreading to imbibition dynamics at the nanoscale

Supplementary Material

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A comparative study of the target search of end monomers of real and Rouse chains under spherical confinement

In Special Collection: Polymer Nanoconfinement

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

J. Chem. Phys. 160, 064904 (2024) https://doi.org/10.1063/5.0187809

Abstract

View articletitled, A comparative study of the target search of end monomers of real and Rouse chains under spherical confinement

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Wettability-modulated behavior of polymers under varying degrees of nano-confinement

In Special Collection: Polymer Nanoconfinement

Vinay Arya; Abhirup Chaudhuri; Chirodeep Bakli

J. Chem. Phys. 160, 064905 (2024) https://doi.org/10.1063/5.0185533

Abstract

View articletitled, Wettability-modulated behavior of polymers under varying degrees of nano-confinement

Supplementary Material

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Effect of conformation of interfacial adsorbed chains on physical aging of polymer nanocomposites

In Special Collection: Polymer Nanoconfinement

Jintian Luo; Yuhang Luo; Ben Tong; Houkuan Tian; Yuhui Yang; Biao Zuo

J. Chem. Phys. 160, 064906 (2024) https://doi.org/10.1063/5.0191458

Abstract

View articletitled, Effect of conformation of interfacial adsorbed chains on physical aging of polymer nanocomposites

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Unveiling the multicomponent phase separation through molecular dynamics simulation and graph theory

Zeng-Shuai Yan; Yu-Qiang Ma; Hong-Ming Ding

J. Chem. Phys. 160, 064907 (2024) https://doi.org/10.1063/5.0192529

Abstract

View articletitled, Unveiling the multicomponent phase separation through molecular dynamics simulation and graph theory

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Design of a Brownian ratchet based on repetitive aggregation and dispersion of stimuli-responsive molecules

Gayoung Kim; Jun Soo Kim

J. Chem. Phys. 160, 064908 (2024) https://doi.org/10.1063/5.0190589

Abstract

View articletitled, Design of a Brownian ratchet based on repetitive aggregation and dispersion of stimuli-responsive molecules

Supplementary Material

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Adsorption of triblock copolymers confined between two plates: An analytical approach

Ji-Yu Chen; Lu-Wei Zhong; Er-Qiang Chen; Shuang Yang

J. Chem. Phys. 160, 064909 (2024) https://doi.org/10.1063/5.0190074

Abstract

View articletitled, Adsorption of triblock copolymers confined between two plates: An analytical approach

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Development of anisotropic force fields for homopolymer melts at the mesoscale

Roland Leonel Nkepsu Mbitou; Alain Dequidt; Florent Goujon; Benoit Latour; Julien Devémy; Nicolas Martzel; Patrice Hauret; Patrice Malfreyt

J. Chem. Phys. 160, 064910 (2024) https://doi.org/10.1063/5.0187040

Abstract

View articletitled, Development of anisotropic force fields for homopolymer melts at the mesoscale

Supplementary Material

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Biological Molecules and Networks

Electron transfer in a crystalline cytochrome with four hemes

William W. Parson; Jingcheng Huang; Martin Kulke; Josh V. Vermaas; David M. Kramer

J. Chem. Phys. 160, 065101 (2024) https://doi.org/10.1063/5.0186958

Abstract

View articletitled, Electron transfer in a crystalline cytochrome with four hemes

Supplementary Material

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CHORUS

Quantum dynamics of excited state proton transfer in green fluorescent protein

In Special Collection: 2024 JCP Emerging Investigators Special Collection

Susannah Bourne-Worster; Graham A. Worth

J. Chem. Phys. 160, 065102 (2024) https://doi.org/10.1063/5.0188834

Abstract

View articletitled, Quantum dynamics of excited state proton transfer in green fluorescent protein

Supplementary Material

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LETTERS TO THE EDITOR

Errata

Erratum: “Coarse-grained modeling of zeolitic imidazolate framework-8 using MARTINI force fields” [J. Chem. Phys. 158, 194107 (2023)]

Cecilia M. S. Alvares; Guillaume Maurin; Rocio Semino

J. Chem. Phys. 160, 069901 (2024) https://doi.org/10.1063/5.0199319

Extract

View articletitled, Erratum: “Coarse-grained modeling of zeolitic imidazolate framework-8 using MARTINI force fields” [J. Chem. Phys. 158, 194107 (2023)]

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