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Catalysis

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Theoretical and Computational Chemistry

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Working Paper

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Over 3 years

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Keywords

Nudged Elastic Band Method

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2 results in Keywords: Nudged Elastic Band Method

Theoretical and Computational Chemistry

Electrostatic estimation of intercalant jump-diffusion barriers using finite-size ion models

Nils Zimmermann, Daniel C. Hannah, Ziqin Rong, Miao Liu, Gerbrand Ceder, Maciej Haranczyk, Kristin A. Persson

Version 1 posted 05 December 2017

766

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Lateral Adsorbate Interactions Inhibit HCOO- While Promoting CO Selectivity for CO2 Electrocatalysis on Ag

Divya Bohra, Isis Ledezma-Yanez, Guanna Li, Wiebren De Jong, Evgeny A. Pidko, Wilson A. Smith

Version 1 posted 10 October 2018

763

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