A semiempirical method to detect and correct DFT-based...

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ACS Catalysis 2020 / 05

A semiempirical method to detect and correct DFT-based gas-phase errors and its application in electrocatalysis

Granda-Marulanda, Laura, Rendon-Calle, Alejandra, Builes, Santiago, Illas, Francesc, Koper, Marc T.M., Calle-Vallejo, Federico
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Journal:
ACS Catalysis
DOI:
10.1021/acscatal.0c01075
Date:
May, 2020
File:
PDF, 1.11 MB
2020
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