1. Institute of Chemical Research of Catalonia
  2. López Research Group
  3. redCO2_OD-Cu

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Manuscript title: Active and Selective Ensembles in Oxide-Derived Copper Catalysts for CO2 Reduction

DOI: 10.1021/acsenergylett.0c01777

Metadata:

Title: /NEB NEB-6L-red-oxalate
Authors: Dattila, Federico
Keywords: NEB
Hubbard
Ab initio molecular dynamics
Nudged elastic band
Vibrational frequencies
Issue Date: 15-Aug-2020
Publisher: Institute of Chemical Research of Catalonia
Description: Nudged Elastic Band simulation for oxalate formation.
URI: https://iochem-bd.iciq.es/browse/handle/100/26993
Appears in Collections:redCO2_OD-Cu - DOI: 10.19061/iochem-bd-1-165

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