A Semiempirical Method to Detect and Correct DFT-Based Gas-Phase Errors and Its Application in Electrocatalysis

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Authors: Laura P. Granda-Marulanda, Alejandra Rendón-Calle, Santiago Builes, Francesc Illas, Marc T. M. Koper, Federico Calle-Vallejo

Journal title: ACS Catalysis

Journal number: 10/12

Journal publisher: American Chemical Society

Published year: 2020

Published pages: 6900-6907

DOI identifier: 10.1021/acscatal.0c01075

ISSN: 2155-5435