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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 | 2023-09-26T18:05:26Z | - |
| dc.date.available | 2024-04-04T18:47:07Z | - |
| dc.date.created | 2023-09-26T20:05:21.84+02:00 | - |
| dc.date.issued | 2023-09-26T20:05:21.84+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/311853 | - |
| dc.description | DFT optimzation of termination 2 of the (2,1,2) 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 | (2,1,2)_2 | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-09-26T18:05:25Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 6.3.0 | en |
| cml.program.other | 20Jan22 (build Feb 3 2022 13:49:53) gamma-only | en |
| cml.method | DFT | en |
| cml.shelltype | Closed shell | en |
| cml.energy.value | -755.21891165 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | Mg32O64Si16 | en |
| cml.calculationtype | N/A | 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/100/311853
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