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Manuscript title: Addressing the effects of gas adsorption on monolayers beyond charge population analysis: the case of WS2
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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Bianchi, Michele Giovanni | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-02-05T11:51:40Z | - |
| dc.date.available | 2024-02-29T19:39:03Z | - |
| dc.date.created | 2024-02-05T12:51:38.083+01:00 | - |
| dc.date.issued | 2024-02-05T12:51:38.083+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/319164 | - |
| dc.description | Supercell 6x6 | - |
| dc.publisher | Department of Applied Science and Technology, Politecnico di Torino | - |
| dc.relation | Original title: Addressing the effects of gas adsorption on monolayers beyond charge population analysis: the case of WS2 DOI: 10.1038/s41524-024-01246-1 | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-338 | - |
| dc.relation.uri | http://dx.doi.org/10.1038/s41524-024-01246-1 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Ab initio calculations | - |
| dc.title | /VS_neutral SC_6x6 | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-02-05T11:51:40Z | - |
| cml.program.name | QuantumEspresso | en |
| cml.program.version | 6.8 | en |
| cml.method | VDW-DF2-B86R | en |
| cml.basisset | NORMCONS | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -95880.603353 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | S71W36 | 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: | Gas_adsoprtion_WS2_ML - DOI: 10.19061/iochem-bd-6-338 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/319164
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