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ARTICLES

Theoretical Methods and Algorithms

Impact of the damping function in dispersion-corrected density functional theory on the properties of liquid water

K. Nikolas Lausch; Redouan El Haouari; Daniel Trzewik; Jörg Behler

J. Chem. Phys. 163, 034101 (2025) https://doi.org/10.1063/5.0275244

Abstract

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Parameterized attenuated exchange for generalized TDHF@v_W applications

In Special Collection: Festschrift for Abraham Nitzan

Barry Y. Li; Tim Duong; Tucker Allen; Nadine C. Bradbury; Justin R. Caram; Daniel Neuhauser

J. Chem. Phys. 163, 034102 (2025) https://doi.org/10.1063/5.0273771

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CHORUS

Toward ab initio realizations of Collins’s conjecture

Abdulrahman Y. Zamani; Kevin Carter-Fenk

J. Chem. Phys. 163, 034103 (2025) https://doi.org/10.1063/5.0274457

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Stochastic model for the kinetic rate constants of bimolecular exchange reactions

Leonardo Moriconi; Mirco Zerbetto; Diego Frezzato

J. Chem. Phys. 163, 034104 (2025) https://doi.org/10.1063/5.0270629

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Revisiting shooting point Monte Carlo methods for transition path sampling

Sebastian Falkner; Alessandro Coretti; Baron Peters; Peter G. Bolhuis; Christoph Dellago

J. Chem. Phys. 163, 034105 (2025) https://doi.org/10.1063/5.0261744

Abstract

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Imperfect diffusion-controlled reactions on a torus and on a pair of balls

Denis S. Grebenkov

J. Chem. Phys. 163, 034106 (2025) https://doi.org/10.1063/5.0278477

Abstract

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Assaying the nature of the chemical bond by visualizing and counting the electrons with negative energies

Stefano Borocci; Felice Grandinetti; Nico Sanna; Costantino Zazza

J. Chem. Phys. 163, 034107 (2025) https://doi.org/10.1063/5.0262841

Abstract

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Deep quantum Monte Carlo approach for polaritonic chemistry

Yifan Tang; Gian Marcello Andolina; Alice Cuzzocrea; Matěj Mezera; P. Bernát Szabó; Zeno Schätzle; Frank Noé; Paolo A. Erdman

J. Chem. Phys. 163, 034108 (2025) https://doi.org/10.1063/5.0272805

Abstract

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Implicit neural representations for chemical reaction paths

Kalyan Ramakrishnan; Lars L. Schaaf; Chen Lin; Guangrun Wang; Philip Torr

J. Chem. Phys. 163, 034109 (2025) https://doi.org/10.1063/5.0267023

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Molecular-sized bubbles in a liquid: Free energy of formation beyond the capillarity approximation

Joël Puibasset

J. Chem. Phys. 163, 034110 (2025) https://doi.org/10.1063/5.0272545

Abstract

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Simulation of pulsed dynamic nuclear polarization in the steady state

Shebha Anandhi Jegadeesan; Yujie Zhao; Graham M. Smith; Ilya Kuprov; Guinevere Mathies

J. Chem. Phys. 163, 034111 (2025) https://doi.org/10.1063/5.0283196

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Universal diabatic representation of operators using C_nv/D_nh symmetry. I. General derivation

Jean Paul Nshuti; David M. G. Williams; Alexandra Viel

J. Chem. Phys. 163, 034112 (2025) https://doi.org/10.1063/5.0278678

Abstract

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Construction of strongly orthogonal geminals and group functions with general spinorbitals

Kaho Nakatani; Naoki Nakatani

J. Chem. Phys. 163, 034113 (2025) https://doi.org/10.1063/5.0273486

Abstract

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Advanced Experimental Techniques

Development of a high bunch charge and high transverse coherence ultrafast electron source for structural studies of large-periodicity materials

Riyo Nagao; Gael Privault; Yusuke Arashida; Yui Iwasaki; Godai Noyama; Hiroo Suzuki; Yasuhiko Hayashi; Jun-ichi Fujita; Arnaud Arbouet; Masaki Hada

J. Chem. Phys. 163, 034201 (2025) https://doi.org/10.1063/5.0279426

Abstract

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Atoms, Molecules, and Clusters

Theoretical study on the effects of N-confused and substituted groups on ESIPT mechanism and photophysical properties of NCTPP derivatives

Meiling Cheng; Xiaoyang Liu; Zuzhi Chen; Dan Zhang; Mingli Wang; Yunfan Yang

J. Chem. Phys. 163, 034301 (2025) https://doi.org/10.1063/5.0271275

Abstract

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Experimental study on collision-induced rotational energy transfer between D₂(1, 15) and N₂

Jiaxin Lin; Maofu Yu; Jing Liu; Abai Alghazi

J. Chem. Phys. 163, 034302 (2025) https://doi.org/10.1063/5.0273748

Abstract

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Charge regulation effects on colloidal mixture nanoparticles

Leticia López-Flores; Monica Olvera de la Cruz

J. Chem. Phys. 163, 034303 (2025) https://doi.org/10.1063/5.0277107

Abstract

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CHORUS

Ionization and rotational wave packet dynamics of near-prolate top NO₂ in an intense laser field

Shinichi Fukahori; Seigo Nakamura; Kaoru Yamanouchi; Hirokazu Hasegawa

J. Chem. Phys. 163, 034304 (2025) https://doi.org/10.1063/5.0282119

Abstract

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Dynamics of energy-selected fragments from nucleobase–protein interaction molecular models revealed by combined photoelectron–photoion coincidence spectroscopy and theoretical simulation

Mohammadhassan Valadan; Fulvio Perrella; Laura Carlini; Gabriele Iuzzolino; Jacopo Chiarinelli; Federico Coppola; Robert Richter; Carlo Schiano; Alessio Petrone; Paola Bolognesi; Lorenzo Avaldi; Carlo Altucci; Nadia Rega

J. Chem. Phys. 163, 034305 (2025) https://doi.org/10.1063/5.0276616

Abstract

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Ultrafast photodissociation dynamics of dichloromethane on three-dimensional potential energy surfaces and its Coulomb explosion signature

Yijue Ding

J. Chem. Phys. 163, 034306 (2025) https://doi.org/10.1063/5.0276070

Abstract

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Intermolecular bending states and tunneling splittings of water trimer from rigorous 9D quantum calculations. II. Characterization of the states

Peter M. Felker; Irén Simkó; Zlatko Bačić

J. Chem. Phys. 163, 034307 (2025) https://doi.org/10.1063/5.0282138

Abstract

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CHORUS

Quantification of the basis set error for molecules in strong magnetic fields and general orientation

Raunak Farhaz; Florian A. Bischoff; Simon Blaschke; Stella Stopkowicz

J. Chem. Phys. 163, 034308 (2025) https://doi.org/10.1063/5.0274736

Abstract

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Liquids, Glasses, and Crystals

Mass transport in LiBr–H₂O solutions: Coupling between diffusion, thermodiffusion, and composition

I. C. Perez de Luco; A. Errarte; P. F. Arroiabe; A. Mialdun; A. Mojtabi; P. Costeseque; V. Shevtsova; M. M. Bou-Ali

J. Chem. Phys. 163, 034501 (2025) https://doi.org/10.1063/5.0276430

Abstract

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Temperature-induced structural evolution in liquid Bi_86.8Au_13.2 alloy

X. L. Wang; X. D. Wang; Q. P. Cao; Kevin A. Beyer; K. Yang; D. X. Zhang; J. Z. Jiang

J. Chem. Phys. 163, 034502 (2025) https://doi.org/10.1063/5.0280227

Abstract

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Flow of supercooled liquids under dipolar force field

Kento Maeda; Atsushi Ikeda

J. Chem. Phys. 163, 034503 (2025) https://doi.org/10.1063/5.0274441

Abstract

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Dynamical classification of metallic supercooled liquids: Critical cooling rates and entropic signatures

B. Zhang; D. M. Zhang; D. Y. Sun; X. G. Gong

J. Chem. Phys. 163, 034504 (2025) https://doi.org/10.1063/5.0271636

Abstract

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Materials, Surfaces, and Interfaces

Critical role of dynamic structure on ion migration in H₂V₂O₅ cathode material for rechargeable batteries

Lei Xu; Jing Shi; Dong Jin; Peng Liu; Baozhen Sun; Shuying Zhong; Musheng Wu; Bo Xu; Chuying Ouyang

J. Chem. Phys. 163, 034701 (2025) https://doi.org/10.1063/5.0276413

Abstract

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CdS/CZTSSe heterojunction synaptic memristor: Enabling efficient handwritten digit recognition

Jianping Lan; Zhanchuan Cai; Xiaofei Dong; Yan Li

J. Chem. Phys. 163, 034702 (2025) https://doi.org/10.1063/5.0273802

Abstract

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Quantitative consistency between the intensity and phase-resolved sum frequency generation vibrational spectra of the air/neat-water interface

In Special Collection: Festschrift in honor of Yuen-Ron Shen

Li Zhang; Bo-Jun Zhao; Jin-Hua Jiang; Hong-Fei Wang

J. Chem. Phys. 163, 034703 (2025) https://doi.org/10.1063/5.0281195

Abstract

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Hexadecanol monolayer at aqueous surface diminishes the effects of iodide ions on interfacial water: A theoretical vibrational sum frequency generation spectroscopic study

Abhilash Chandra; Banshi Das; Amalendu Chandra

J. Chem. Phys. 163, 034704 (2025) https://doi.org/10.1063/5.0271970

Abstract

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Ab initio molecular dynamics investigation on Zr corrosion in aqueous environments: The effects of temperature, boric acid, and alloying element Nb

Jun Zhang; Junqin Liang; Zhongcun Chen; Linfeng Gao; Yaolin Zhao; Yuqi Wang; Chenxi Yu; Yufei Wu; Haibin Mou; Xumou Chen

J. Chem. Phys. 163, 034705 (2025) https://doi.org/10.1063/5.0269450

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Gravitational effect on the equilibrium contact angles of sessile droplets: Theory and simulations

Franziska Aurbach; Fei Wang; Britta Nestler

J. Chem. Phys. 163, 034706 (2025) https://doi.org/10.1063/5.0275605

Abstract

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r²SCAN+rVV10+U parameterization for 3d transition metal sulfides for thermochemistry

Brian Donovan; Alan West; Alexander Urban

J. Chem. Phys. 163, 034707 (2025) https://doi.org/10.1063/5.0265659

Abstract

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Characterizing the embedded states of a fluorescent probe within a lipid bilayer using molecular dynamics simulations

Ryo Okabe; Natsuumi Ito; Yuya Matsubara; Nozomi Morishita Watanabe; Hiroshi Umakoshi; Kento Kasahara; Nobuyuki Matubayasi

J. Chem. Phys. 163, 034708 (2025) https://doi.org/10.1063/5.0279530

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Osmolyte-modulated differential capacitance and disjoining pressure for nanoconfined electrolytes: A modified Poisson–Boltzmann theory

In Special Collection: Carlos Vega Festschrift

Victoria A. Vasileva; Daria A. Mazur; Petr E. Brandyshev; Yury A. Budkov

J. Chem. Phys. 163, 034709 (2025) https://doi.org/10.1063/5.0276376

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Polymers and Soft Matter

Protonic charge conduction and H₂O-induced relaxations in hydrated sodium alginate and in calcium alginate hydrogels and xerogels

María Dolores Ramírez-Alba; Michela Romanini; Maria M. Pérez-Madrigal; Josep Lluís Tamarit; Carlos Alemán; Roberto Macovez

J. Chem. Phys. 163, 034901 (2025) https://doi.org/10.1063/5.0278775

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Role of small additive particles in hexagonal structure formation by colloidal heteroepitaxy

Masahide Sato; Jun Nozawa

J. Chem. Phys. 163, 034902 (2025) https://doi.org/10.1063/5.0275339

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Sub-picosecond photoinduced hole and electron transfer of water-soluble graphitic carbon nitride in the presence of tryptophan and methyl viologen dichloride

In Special Collection: David Jonas Festschrift

Xin Zou; Rong Lu; Anchi Yu

J. Chem. Phys. 163, 034903 (2025) https://doi.org/10.1063/5.0257947

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Biological Molecules and Networks

Slower reorientation of hydration water surrounding trehalose compared to maltose and sucrose

Mizuki Yamamoto; Akihiro Yasuhara; Naoshi Kondo; Keiichiro Shiraga

J. Chem. Phys. 163, 035101 (2025) https://doi.org/10.1063/5.0257433

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LETTERS TO THE EDITOR

Errata

Erratum: “Cold H + O₂ collisions: Impact of resonances, geometric phase, and alignment” [J. Chem. Phys. 162, 074301 (2025)]

Junyan Wang; Xixi Hu; Hua Guo; Daiqian Xie

J. Chem. Phys. 163, 039901 (2025) https://doi.org/10.1063/5.0287112

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Erratum: “Thermodynamics of supercooled and stretched water: Unifying two-structure description and liquid–vapor spinodal” [J. Chem. Phys. 151, 034503 (2019)]

Frédéric Caupin; Mikhail A. Anisimov

J. Chem. Phys. 163, 039902 (2025) https://doi.org/10.1063/5.0284908

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Issues

ARTICLES

Theoretical Methods and Algorithms

Advanced Experimental Techniques

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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