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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: | (3,1,2)_1 |
| 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 1 of the (3,1,2) surface of forsterite and all adsorptions at the xTB level. |
| URI: | https://iochem-bd.bsc.es/browse/handle/100/311817 |
| 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/100/311817
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