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Journal Articles

The role of electron affinity in electrochemical anion adsorption on metals

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Kiernan Corrigan, Ian T. McCrum
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 144703 (2025)
https://doi.org/10.1063/5.0256136
Published: April 2025
View articletitled, The role of electron affinity in electrochemical anion adsorption on metals
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Journal Articles

Mechanical properties of (Ni, Fe)Cr2O4 polycrystal spinels studied by molecular dynamics simulations

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L. Van Brutzel, A. Chartier
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 174702 (2024)
https://doi.org/10.1063/5.0226238
Published: November 2024
View articletitled, Mechanical properties of (Ni, Fe)Cr2O4 polycrystal spinels studied by molecular dynamics simulations
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Journal Articles

Promoting effect of CO2 on NiCr oxidation: Atomistic origins based on first principles

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Jianmin Chen, Zifeng Gao, Wenzhuo Gong, Canying Cai, Guangwen Zhou
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 144707 (2024)
https://doi.org/10.1063/5.0231672
Published: October 2024
View articletitled, Promoting effect of CO2 on NiCr oxidation: Atomistic origins based on first principles
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Journal Articles

Comparative analysis of surface phase diagrams in aqueous environment: Implicit vs explicit solvation models

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Jing Yang, Mira Todorova, Jörg Neugebauer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 164715 (2024)
https://doi.org/10.1063/5.0190304
Published: April 2024
View articletitled, Comparative analysis of surface phase diagrams in aqueous environment: Implicit vs explicit solvation models
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Includes: Supplementary data
Journal Articles

Suppression of cracking in drying colloidal suspensions with chain-like particles

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Zhaoxia Niu, Yiping Zhao, Qiuting Zhang, Zhiyuan Zhao, Dengteng Ge, Jiajia Zhou, Ye Xu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 164901 (2024)
https://doi.org/10.1063/5.0203112
Published: April 2024
View articletitled, Suppression of cracking in drying colloidal suspensions with chain-like particles
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Includes: Supplementary data
Journal Articles

Wafer-scale development, characterization, and high temperature stabilization of epitaxial Cr2O3 films grown on Ru(0001)

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Quintin Cumston, Matthew Patrick, Ahmed R. Hegazy, Amirali Zangiabadi, Maximillian Daughtry, Kevin R. Coffey, Katayun Barmak, William E. Kaden
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 144705 (2024)
https://doi.org/10.1063/5.0201818
Published: April 2024
View articletitled, Wafer-scale development, characterization, and high temperature stabilization of epitaxial Cr2O3 films grown on Ru(0001)
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Includes: Supplementary data
Journal Articles

CoNiFe alloy nanoparticles encapsulated into nitrogen-doped carbon nanotubes toward superior electrocatalytic overall water splitting in alkaline freshwater/seawater under large-current density

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Yue Wang, Pengfei Yang, Yuecheng Gong, Zhenyu Xiao, Weiping Xiao, Liantao Xin, Zexing Wu, Lei Wang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 134701 (2023)
https://doi.org/10.1063/5.0168354
Published: October 2023
View articletitled, CoNiFe alloy nanoparticles encapsulated into nitrogen-doped carbon nanotubes toward superior electrocatalytic overall water splitting in alkaline freshwater/seawater under large-current density
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Includes: Supplementary data
Journal Articles

Experimental and fluid flow simulation studies of laser-electrochemical hybrid manufacturing of micro–nano symbiotic superamphiphobic surfaces

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Yang Liu, Xinyu Liu, Zhaoyang Zhang, Jinzhong Lu, Yufeng Wang, Kun Xu, Hao Zhu, Bo Wang, Liqu Lin, Wei Xue
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 114702 (2023)
https://doi.org/10.1063/5.0166375
Published: September 2023
View articletitled, Experimental and fluid flow simulation studies of laser-electrochemical hybrid manufacturing of micro–nano symbiotic superamphiphobic surfaces
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Journal Articles

BAMline—A real-life sample materials research beamline

Open Access
Ana Guilherme Buzanich, Martin Radtke, Kirill V. Yusenko, Tomasz M. Stawski, Anicó Kulow, Cafer Tufan Cakir, Bettina Röder, Christoph Naese, Ralf Britzke, Michael Sintschuk, Franziska Emmerling
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 244202 (2023)
https://doi.org/10.1063/5.0157194
Published: June 2023
View articletitled, BAMline—A real-life sample materials research beamline
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Journal Articles

Effect of the solvent quadrupolarizability on the strength of the hydrogen bond: Theory vs data for the Gibbs energy and enthalpy of homo- and heteroassociation between carboxylic acids and water

Open Access
Lana J. Farren, Najib Sharifi, Stuart M. Clarke, Radomir I. Slavchov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 214503 (2023)
https://doi.org/10.1063/5.0137052
Published: June 2023
View articletitled, Effect of the solvent quadrupolarizability on the strength of the hydrogen bond: Theory vs data for the Gibbs energy and enthalpy of homo- and heteroassociation between carboxylic acids and water
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Includes: Supplementary data
Journal Articles

The kinetics of the PuO2 to Pu2O3 conversion

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L. N. Dinh, S. B. Donald, J. A. Stanford, C. K. Saw, R. Gollott, J. M. Haschke, W. McLean, II
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 134703 (2023)
https://doi.org/10.1063/5.0145400
Published: April 2023
View articletitled, The kinetics of the PuO2 to Pu2O3 conversion
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Journal Articles

Analytical model for ionic current dominated corrosion of nanoelectrodes in metalized films: Frequency and electric stress

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Hua Li, Tian Qiu, Zheng Li, Fuchang Lin, Qin Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 114702 (2023)
https://doi.org/10.1063/5.0141070
Published: March 2023
View articletitled, Analytical model for ionic current dominated corrosion of nanoelectrodes in metalized films: Frequency and electric stress
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Journal Articles

Computational description of surface hydride phases on Pt(111) electrodes

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Selwyn Hanselman, Federico Calle-Vallejo, Marc T. M. Koper
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 014703 (2023)
https://doi.org/10.1063/5.0125436
Published: January 2023
View articletitled, Computational description of surface hydride phases on Pt(111) electrodes
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Includes: Supplementary data
Journal Articles

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

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Simantini Nayak, P. Ulrich Biedermann, Andreas Erbe
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 224702 (2022)
https://doi.org/10.1063/5.0130076
Published: December 2022
View articletitled, Superoxide intermediate in the oxygen reduction on a zinc hydroxide model corrosion product
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Includes: Supplementary data
Journal Articles

Molecular dynamics study of structure and reactions at the hydroxylated Mg(0001)/bulk water interface

Open Access
R. M. Fogarty, A. P. Horsfield
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 154705 (2022)
https://doi.org/10.1063/5.0105828
Published: October 2022
View articletitled, Molecular dynamics study of structure and reactions at the hydroxylated Mg(0001)/bulk water interface
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Includes: Supplementary data
Journal Articles

Constant-potential molecular dynamics simulations of molten salt double layers for FLiBe and FLiNaK

Open Access
Luke Langford, Nicholas Winner, Andrea Hwang, Haley Williams, Lorenzo Vergari, Raluca O. Scarlat, Mark Asta
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 094705 (2022)
https://doi.org/10.1063/5.0097697
Published: September 2022
View articletitled, Constant-potential molecular dynamics simulations of molten salt double layers for FLiBe and FLiNaK
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Includes: Supplementary data
Journal Articles

Screening of bimetallic electrocatalysts for water purification with machine learning

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Richard Tran, Duo Wang, Ryan Kingsbury, Aini Palizhati, Kristin Aslaug Persson, Anubhav Jain, Zachary W. Ulissi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 074102 (2022)
https://doi.org/10.1063/5.0092948
Published: August 2022
View articletitled, Screening of bimetallic electrocatalysts for water purification with machine learning
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Journal Articles

Structure and interactions at the Mg(0001)/water interface: An ab initio study

Open Access
R. M. Fogarty, B. X. Li, N. M. Harrison, A. P. Horsfield
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 244702 (2022)
https://doi.org/10.1063/5.0093562
Published: June 2022
View articletitled, Structure and interactions at the Mg(0001)/water interface: An ab initio study
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Includes: Supplementary data
Journal Articles

Modeling magnesium surfaces and their dissolution in an aqueous environment using an implicit solvent model

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Alex Aziz, Javier Carrasco
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 174702 (2022)
https://doi.org/10.1063/5.0087683
Published: May 2022
View articletitled, Modeling magnesium surfaces and their dissolution in an aqueous environment using an implicit solvent model
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Includes: Supplementary data
Journal Articles

A first-principles study of hydrogen surface coverage on δ-Pu (100), (111), and (110) surfaces

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Ryan Gotchy Mullen, Nir Goldman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 234702 (2021)
https://doi.org/10.1063/5.0064515
Published: December 2021
View articletitled, A first-principles study of hydrogen surface coverage on δ-Pu (100), (111), and (110) surfaces
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Includes: Supplementary data