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Manuscript title: Unlocking the surface chemistry of ionic minerals: a high-throughput pipeline for modeling realistic interfaces
Journal: J. Appl. Crystallogr.
Metadata:
Title: | (2,3,3)_3 |
Authors: | Mates Torres, Eric |
Keywords: | Density functional calculations Heterogeneous catalysis Surface analysis |
Issue Date: | 26-Sep-2023 |
Publisher: | Universitat Autònoma de Barcelona |
Description: | DFT optimzation of termination 3 of the (2,3,3) surface of forsterite and all adsorptions at the xTB level. |
URI: | https://iochem-bd.bsc.es/browse/handle/100/311829 |
Appears in Collections: | High-throughput_Analysis_of_Forsterite-Formaldehyde_Interactions - DOI: 10.19061/iochem-bd-6-289 |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/311829