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Journal Articles

Magnetic ordering and half-metallicity in hydrogenated graphene-hBN nanoribbons

Maja Varga Pajtler, I. Kovač, M. Topalović, I. Lukačević
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 234701 (2024)
https://doi.org/10.1063/5.0238516
Published: December 2024
View article titled, Magnetic ordering and half-metallicity in hydrogenated graphene-hBN nanoribbons
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Journal Articles

The influence of water polarization on slip friction at charged interfaces

Amith Kunhunni, Sleeba Varghese, Sridhar Kumar Kannam, Sarith P. Sathian, Peter J. Daivis, B. D. Todd
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 204705 (2024)
https://doi.org/10.1063/5.0232332
Published: November 2024
View article titled, The influence of water polarization on slip friction at charged interfaces
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Journal Articles

Borophene nanoclusters: Energetics and structures from analytical potentials

Farideh Zergani, Jorge M. C. Marques, Massimiliano Bartolomei, Fernando Pirani
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 204303 (2024)
https://doi.org/10.1063/5.0239149
Published: November 2024
View article titled, Borophene nanoclusters: Energetics and structures from analytical potentials
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Journal Articles

Transferable performance of machine learning potentials across graphene–water systems of different sizes: Insights from numerical metrics and physical characteristics

Dongfei Liu, Jianzhong Wu, Diannan Lu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 194710 (2024)
https://doi.org/10.1063/5.0233395
Published: November 2024
View article titled, Transferable performance of machine learning potentials across graphene–water systems of different sizes: Insights from numerical metrics and physical characteristics
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Journal Articles

Water compression induced ionic negative differential resistance in nanopores

Haojing Tan, Zhi He, Ruhong Zhou, Jiandong Feng
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 154701 (2024)
https://doi.org/10.1063/5.0227305
Published: October 2024
View article titled, Water compression induced ionic negative differential resistance in nanopores
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Journal Articles

Propensity of hydroxide and hydronium ions for the air–water and graphene–water interfaces from ab initio and force field simulations

Laura Scalfi, Louis Lehmann, Alexandre P. dos Santos, Maximilian R. Becker, Roland R. Netz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 144701 (2024)
https://doi.org/10.1063/5.0226966
Published: October 2024
View article titled, Propensity of hydroxide and hydronium ions for the air–water and graphene–water interfaces from <em>ab initio</em> and force field simulations
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Journal Articles

Designing a hollow MoSe2/CuS nanospheres type-II heterojunction photocatalyst with superior UV–vis-NIR absorption for photocatalytic degradation of organic pollutants

Zhilong Zhang, Rong Wu, Jianyong Yue, YaLi Zhu, JiaLei Hui
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 104704 (2024)
https://doi.org/10.1063/5.0209430
Published: September 2024
View article titled, Designing a hollow MoSe<sub>2</sub>/CuS nanospheres type-II heterojunction photocatalyst with superior UV–vis-NIR absorption for photocatalytic degradation of organic pollutants
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Journal Articles

Molecular picture of electric double layers with weakly adsorbed water

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Mei Jia, Junyi Wang, Qixiang Liu, Xiaohui Yang, Chao Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 104702 (2024)
https://doi.org/10.1063/5.0226111
Published: September 2024
View article titled, Molecular picture of electric double layers with weakly adsorbed water
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Journal Articles

Assessing the domain-based local pair natural orbital (DLPNO) approximation for non-covalent interactions in sizable supramolecular complexes

Montgomery Gray, John M. Herbert
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 054114 (2024)
https://doi.org/10.1063/5.0206533
Published: August 2024
View article titled, Assessing the domain-based local pair natural orbital (DLPNO) approximation for non-covalent interactions in sizable supramolecular complexes
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Journal Articles

Ionic Coulomb blockade controls the current in a short narrow carbon nanotube

William A. T. Gibby, Miraslau L. Barabash, Igor A. Khovanov, Dmitry G. Luchinsky, Peter V. E. McClintock
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 054710 (2024)
https://doi.org/10.1063/5.0210853
Published: August 2024
View article titled, Ionic Coulomb blockade controls the current in a short narrow carbon nanotube
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Journal Articles

Erratum: “Quantum and classical molecular dynamics for H atom scattering from graphene” [J. Chem. Phys. 159, 194102 (2023)]

Lei Shi, Markus Schröder, Hans-Dieter Meyer, Daniel Peláez, Alec M. Wodtke, Kai Golibrzuch, Anna-Maria Schönemann, Alexander Kandratsenka, Fabien Gatti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 059901 (2024)
https://doi.org/10.1063/5.0227504
Published: August 2024
View article titled, Erratum: “Quantum and classical molecular dynamics for H atom scattering from graphene” [J. Chem. Phys. 159, 194102 (2023)]
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Journal Articles

Water structures in tip-charged carbon nanotubes

Yûi Ono, Eiji Yamamoto, Kenji Yasuoka
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 054702 (2024)
https://doi.org/10.1063/5.0218315
Published: August 2024
View article titled, Water structures in tip-charged carbon nanotubes
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Journal Articles

Water at the nanoscale: From filling or dewetting hydrophobic pores and carbon nanotubes to “sliding” on graphene

Sebastián R. Accordino, Laureano M. Alarcón, Nicolás A. Loubet, Gustavo A. Appignanesi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 044504 (2024)
https://doi.org/10.1063/5.0215579
Published: July 2024
View article titled, Water at the nanoscale: From filling or dewetting hydrophobic pores and carbon nanotubes to “sliding” on graphene
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Journal Articles

The ever-expanding optics of single-molecules and nanoparticles

F. Cichos, T. Xia, H. Yang, P. Zijlstra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 010401 (2024)
https://doi.org/10.1063/5.0221680
Published: July 2024
View article titled, The ever-expanding optics of single-molecules and nanoparticles
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Journal Articles

p-block germanenes as a promising electrocatalysts for the oxygen reduction reaction

Pengju Wang, Weizhi Xia, Nanshu Liu, Wei Pei, Si Zhou, Yusong Tu, Jijun Zhao
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 234705 (2024)
https://doi.org/10.1063/5.0211907
Published: June 2024
View article titled, <em>p</em>-block germanenes as a promising electrocatalysts for the oxygen reduction reaction
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Journal Articles

Pillared graphene oxide frameworks for the adsorption and separation of polar protic and aprotic liquid solvents: The cases of pure water, methanol, dimethyl sulfoxide, and dimethyl sulfoxide–water mixtures

Ioannis Skarmoutsos, Emmanuel N. Koukaras, Emmanuel Klontzas
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 184701 (2024)
https://doi.org/10.1063/5.0203165
Published: May 2024
View article titled, Pillared graphene oxide frameworks for the adsorption and separation of polar protic and aprotic liquid solvents: The cases of pure water, methanol, dimethyl sulfoxide, and dimethyl sulfoxide–water mixtures
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Journal Articles

The performance of OPC and OPC3 water models in predictions of 2D structures under nanoconfinement

Laiyang Wei, Xiaojiao Li, Qi Bai, Jing Kang, Jueying Song, Shuang Zhu, Lin Shen, Huan Wang, Chongqin Zhu, Weihai Fang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 164504 (2024)
https://doi.org/10.1063/5.0202518
Published: April 2024
View article titled, The performance of OPC and OPC3 water models in predictions of 2D structures under nanoconfinement
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Includes: Supplementary data
Journal Articles

A water structure indicator suitable for generic contexts: Two-liquid behavior at hydration and nanoconfinement conditions and a molecular approach to hydrophobicity and wetting

Nicolás A. Loubet, Alejandro R. Verde, Gustavo A. Appignanesi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 144502 (2024)
https://doi.org/10.1063/5.0203989
Published: April 2024
View article titled, A water structure indicator suitable for generic contexts: Two-liquid behavior at hydration and nanoconfinement conditions and a molecular approach to hydrophobicity and wetting
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Journal Articles

Structure and self-diffusivity of mixed-cation electrolytes between neutral and charged graphene sheets

Eliška Rezlerová, Filip Moučka, Milan Předota, Martin Lísal
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 094701 (2024)
https://doi.org/10.1063/5.0188104
Published: March 2024
View article titled, Structure and self-diffusivity of mixed-cation electrolytes between neutral and charged graphene sheets
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Includes: Supplementary data
Journal Articles

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

Vinay Arya, Abhirup Chaudhuri, Chirodeep Bakli
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 064905 (2024)
https://doi.org/10.1063/5.0185533
Published: February 2024
View article titled, Wettability-modulated behavior of polymers under varying degrees of nano-confinement
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Includes: Supplementary data