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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.
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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Mates Torres, Eric | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-09-26T18:02:26Z | - |
| dc.date.available | 2024-04-04T18:47:10Z | - |
| dc.date.created | 2023-09-26T20:02:23.696+02:00 | - |
| dc.date.issued | 2023-09-26T20:02:23.696+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/311816 | - |
| dc.description | DFT optimzation of termination 1 of the (3,1,0) surface of forsterite and all adsorptions at the xTB level. | - |
| dc.publisher | Universitat Autònoma de Barcelona | - |
| dc.relation | Original title: Unlocking the surface chemistry of ionic minerals: a high-throughput pipeline for modeling realistic interfaces DOI: 10.1107/S1600576724001286 Journal: J. Appl. Crystallogr. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-289 | - |
| dc.relation.uri | http://dx.doi.org/10.1107/S1600576724001286 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Density functional calculations | - |
| dc.subject | Heterogeneous catalysis | - |
| dc.subject | Surface analysis | - |
| dc.title | (3,1,0)_1 | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-09-26T18:02:26Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.1 | en |
| cml.program.other | 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | en |
| cml.method | DFT | en |
| cml.shelltype | Closed shell | en |
| cml.energy.value | -1323.30802086 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | Mg56O112Si28 | en |
| cml.calculationtype | Geometry optimization | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| 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/100/311816
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