Effects of ensembles, ligand, and strain on adsorbate binding to alloy surfaces von Li, Hao, Shin, Kihyun, Henkelman, Graeme

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Identification of Active Sites of Pure and Nitrogen-Doped Carbon Materials for Oxygen Reduction Reaction Using Constant-Potential Calculations von Duan, Zhiyao, Henkelman, Graeme

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Dehydrogenation Selectivity of Ethanol on Close-Packed Transition Metal Surfaces: A Computational Study of Monometallic, Pd/Au, and Rh/Au Catalysts von Li, Hao, Henkelman, Graeme

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Atomic-Scale Mechanisms of Electrochemical Pt Dissolution von Duan, Zhiyao, Henkelman, Graeme

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CO Oxidation Mechanism on CeO2-Supported Au Nanoparticles von Kim, Hyun You, Lee, Hyuck Mo, Henkelman, Graeme

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Kinetic Monte Carlo Study of Li Intercalation in LiFePO4 von Xiao, Penghao, Henkelman, Graeme

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Calculations of CO Oxidation over a Au/TiO2 Catalyst: A Study of Active Sites, Catalyst Deactivation, and Moisture Effects von Duan, Zhiyao, Henkelman, Graeme

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CO Oxidation at the Interface of Au Nanoclusters and the Stepped-CeO2(111) Surface by the Mars–van Krevelen Mechanism von Kim, Hyun You, Henkelman, Graeme

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Paths to which the nudged elastic band converges von Sheppard, Daniel, Henkelman, Graeme

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Optimization methods for finding minimum energy paths von Sheppard, Daniel, Terrell, Rye, Henkelman, Graeme

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Selectivity for ethanol partial oxidation: the unique chemistry of single-atom alloy catalysts on Au, Ag, and Cu(111) von Li, Hao, Chai, Wenrui, Henkelman, Graeme

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Solid-state dimer method for calculating solid-solid phase transitions von Xiao, Penghao, Sheppard, Daniel, Rogal, Jutta, Henkelman, Graeme

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Detection of CO2 •– in the Electrochemical Reduction of Carbon Dioxide in N,N‑Dimethylformamide by Scanning Electrochemical Microscopy von Kai, Tianhan, Zhou, Min, Duan, Zhiyao, Henkelman, Graeme A, Bard, Allen J

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Highly reversible oxygen redox in layered compounds enabled by surface polyanions von Chen, Qing, Pei, Yi, Chen, Houwen, Song, Yan, Zhen, Liang, Xu, Cheng-Yan, Xiao, Penghao, Henkelman, Graeme

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A generalized solid-state nudged elastic band method von Sheppard, Daniel, Xiao, Penghao, Chemelewski, William, Johnson, Duane D., Henkelman, Graeme

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Iridium single atoms incorporated in Co3O4 efficiently catalyze the oxygen evolution in acidic conditions von Zhu, Yiming, Wang, Jiaao, Koketsu, Toshinari, Kroschel, Matthias, Chen, Jin-Ming, Hsu, Su-Yang, Henkelman, Graeme, Hu, Zhiwei, Strasser, Peter, Ma, Jiwei

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Lithium Insertion in Nanostructured TiO2(B) Architectures von Dylla, Anthony G, Henkelman, Graeme, Stevenson, Keith J

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Unification of algorithms for minimum mode optimization von Zeng, Yi, Xiao, Penghao, Henkelman, Graeme

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CO Adsorption-Driven Surface Segregation of Pd on Au/Pd Bimetallic Surfaces: Role of Defects and Effect on CO Oxidation von Kim, Hyun You, Henkelman, Graeme

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Removal of Interstitial H2O in Hexacyanometallates for a Superior Cathode of a Sodium-Ion Battery von Song, Jie, Wang, Long, Lu, Yuhao, Liu, Jue, Guo, Bingkun, Xiao, Penghao, Lee, Jong-Jan, Yang, Xiao-Qing, Henkelman, Graeme, Goodenough, John B

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