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Journal Articles

Diffusion in inhomogeneous fluids: Hard spheres to polymer coatings

Frank van Swol, Laura J. Douglas Frink, Anthony P. Malanoski, Dimiter N. Petsev
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 084705 (2023)
https://doi.org/10.1063/5.0164257
Published: August 2023
View article titled, Diffusion in inhomogeneous fluids: Hard spheres to polymer coatings
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Journal Articles

Low-energy argon ion bombardment-induced decomposition of physisorbed hydrofluorocarbons on silicon nitride surfaces: A computational mechanistic study

Erik S. Cheng, Gyeong S. Hwang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 014707 (2023)
https://doi.org/10.1063/5.0155929
Published: July 2023
View article titled, Low-energy argon ion bombardment-induced decomposition of physisorbed hydrofluorocarbons on silicon nitride surfaces: A computational mechanistic study
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Includes: Supplementary data
Journal Articles

Mode specificity of water dissociating on Ni(100): An approximate full-dimensional quantum dynamics study

Tianhui Liu, Bina Fu, Dong H. Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 214305 (2023)
https://doi.org/10.1063/5.0153538
Published: June 2023
View article titled, Mode specificity of water dissociating on Ni(100): An approximate full-dimensional quantum dynamics study
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Includes: Supplementary data
Journal Articles

Diffusion-controlled reactions with non-Markovian binding/unbinding kinetics

Denis S. Grebenkov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 214111 (2023)
https://doi.org/10.1063/5.0146512
Published: June 2023
View article titled, Diffusion-controlled reactions with non-Markovian binding/unbinding kinetics
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Journal Articles

Magnetic functionalization of ZnO nanoparticles surfaces via optically generated methyl radicals

D. Marin, G. Gerbaud, O. Margeat, F. Ziarelli, F. Ferrer, O. Ouari, A. Campos, S. Bertaina, A. Savoyant
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 184704 (2023)
https://doi.org/10.1063/5.0152015
Published: May 2023
View article titled, Magnetic functionalization of ZnO nanoparticles surfaces via optically generated methyl radicals
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Includes: Supplementary data
Journal Articles

Dual passivation effects of ionic liquids enable efficient and stable perovskite solar cells

Xiaofang Ye, Hongkun Cai, Tie Xu, Jian Ni, Jianjun Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 134706 (2023)
https://doi.org/10.1063/5.0139669
Published: April 2023
View article titled, Dual passivation effects of ionic liquids enable efficient and stable perovskite solar cells
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Includes: Supplementary data
Journal Articles

Polysulfide cluster formation, surface reaction, and role of fluorinated additive on solid electrolyte interphase formation at sodium-metal anode for sodium–sulfur batteries

Sirisak Singsen, Pussana Hirunsit, Suwit Suthirakun, Perla B. Balbuena
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 124706 (2023)
https://doi.org/10.1063/5.0136005
Published: March 2023
View article titled, Polysulfide cluster formation, surface reaction, and role of fluorinated additive on solid electrolyte interphase formation at sodium-metal anode for sodium–sulfur batteries
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Includes: Supplementary data
Journal Articles

Prediction of glassy silica etching with hydrogen fluoride gas by kinetic Monte Carlo simulations

Hyunhang Park, Andrew C. Antony, Joy Banerjee, Nicholas J. Smith, Gabriel Agnello
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 094709 (2023)
https://doi.org/10.1063/5.0141062
Published: March 2023
View article titled, Prediction of glassy silica etching with hydrogen fluoride gas by kinetic Monte Carlo simulations
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Journal Articles

PolyODENet: Deriving mass-action rate equations from incomplete transient kinetics data

Qin Wu, Talin Avanesian, Xiaohui Qu, Hubertus Van Dam
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 164801 (2022)
https://doi.org/10.1063/5.0110313
Published: October 2022
View article titled, PolyODENet: Deriving mass-action rate equations from incomplete transient kinetics data
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Journal Articles

Onsager reciprocal relations and chemo-mechanical coupling for chemically active colloids

Marco De Corato, Ignacio Pagonabarraga
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 084901 (2022)
https://doi.org/10.1063/5.0098425
Published: August 2022
View article titled, Onsager reciprocal relations and chemo-mechanical coupling for chemically active colloids
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Journal Articles

Kinetic Monte Carlo simulations for heterogeneous catalysis: Fundamentals, current status, and challenges

M. Pineda, M. Stamatakis
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 120902 (2022)
https://doi.org/10.1063/5.0083251
Published: March 2022
View article titled, Kinetic Monte Carlo simulations for heterogeneous catalysis: Fundamentals, current status, and challenges
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Journal Articles

Coupling mesoscale transport to catalytic surface reactions in a hybrid model

Rong Fan, Parsa Habibi, Johan T. Padding, Remco Hartkamp
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 084105 (2022)
https://doi.org/10.1063/5.0081829
Published: February 2022
View article titled, Coupling mesoscale transport to catalytic surface reactions in a hybrid model
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Journal Articles

Reaction barriers on non-conducting surfaces beyond periodic local MP2: Diffusion of hydrogen on α-Al2O3(0001) as a test case

Thomas Mullan, Lorenzo Maschio, Peter Saalfrank, Denis Usvyat
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 074109 (2022)
https://doi.org/10.1063/5.0082805
Published: February 2022
View article titled, Reaction barriers on non-conducting surfaces beyond periodic local MP2: Diffusion of hydrogen on <em>α</em>-Al<sub>2</sub>O<sub>3</sub>(0001) as a test case
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Includes: Supplementary data
Journal Articles

Role of ripples in altering the electronic and chemical properties of graphene

Chang-Eun Kim, Jiwoo Lee, Aron Walsh, Vincenzo Lordi, David F. Bahr
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 054708 (2022)
https://doi.org/10.1063/5.0073701
Published: February 2022
View article titled, Role of ripples in altering the electronic and chemical properties of graphene
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Includes: Supplementary data
Journal Articles

A single spectroscopic probe for in situ analysis of electronic and vibrational information at both sides of electrode/electrolyte interfaces using surface-enhanced Raman scattering

Taichi Isogai, Kenta Motobayashi, Katsuyoshi Ikeda
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 204702 (2021)
https://doi.org/10.1063/5.0067355
Published: November 2021
View article titled, A single spectroscopic probe for <em>in situ</em> analysis of electronic and vibrational information at both sides of electrode/electrolyte interfaces using surface-enhanced Raman scattering
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Includes: Supplementary data
Journal Articles

Machine learning dynamic correlation in chemical kinetics

Changhae Andrew Kim, Nathan D. Ricke, Troy Van Voorhis
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 144107 (2021)
https://doi.org/10.1063/5.0065874
Published: October 2021
View article titled, Machine learning dynamic correlation in chemical kinetics
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Includes: Supplementary data
Journal Articles

How oxygen passivates polycrystalline nickel surfaces

Chun-Shang Wong, Chen S. Wang, Josh A. Whaley, Joshua D. Sugar, Robert D. Kolasinski, Konrad Thürmer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 094701 (2021)
https://doi.org/10.1063/5.0060352
Published: September 2021
View article titled, How oxygen passivates polycrystalline nickel surfaces
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Includes: Supplementary data
Journal Articles

Structure of the electrical double layer at the ice–water interface

Hugh Daigle
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 214703 (2021)
https://doi.org/10.1063/5.0048817
Published: June 2021
View article titled, Structure of the electrical double layer at the ice–water interface
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Journal Articles

Adsorption dynamics of bifunctional molecules: Allyl methyl ether on Si(001)

Tamam Bohamud, Ulrich Höfer, Michael Dürr
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 124708 (2021)
https://doi.org/10.1063/5.0045955
Published: March 2021
View article titled, Adsorption dynamics of bifunctional molecules: Allyl methyl ether on Si(001)
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Includes: Supplementary data
Journal Articles

Insights into adsorption, diffusion, and reactions of atomic nitrogen on a highly oriented pyrolytic graphite surface

Yingqi Wang, Reed Nieman, Timothy K. Minton, Hua Guo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 074708 (2021)
https://doi.org/10.1063/5.0042298
Published: February 2021
View article titled, Insights into adsorption, diffusion, and reactions of atomic nitrogen on a highly oriented pyrolytic graphite surface
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