Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Mates Torres, Eric | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2021-10-21T17:40:01Z | - |
| dc.date.available | 2021-12-21T12:31:49Z | - |
| dc.date.created | 2021-10-21T19:39:59.546+02:00 | - |
| dc.date.issued | 2021-10-21T19:39:59.546+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/200034 | - |
| dc.description | Adsorption of Cys in configuration with id: 24r | - |
| dc.publisher | CRANN and AMBER Research Centres, Trinity College Dublin, College Green, Dublin, 2, Ireland | - |
| dc.publisher | Laboratory of Nano-Bioengineering, National Research Nuclear University MEPhI (Moscow Engineering Physics Institute), 115409 Moscow, Russia | - |
| dc.publisher | School of Chemistry, Trinity College Dublin, College Green, Dublin 2, Ireland | - |
| dc.publisher | BiOrbic, Bioeconomy Research Centre, University College Dublin, Dublin 4, Ireland | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-114 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2021 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | 24r | - |
| dc.type | dataset | - |
| dc.date.updated | 2021-10-21T17:40:01Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.4 | en |
| cml.program.other | 18Apr17-6-g9f103f2a35 (build Mar 18 2020 15:29:06) complex | en |
| cml.method | DFT | en |
| cml.shelltype | Closed shell | en |
| cml.energy.value | -159.14341594 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | C3H7Au38NO2Ag26S | 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: | Chiroptically_active_1D_ultrathin_AuAg_nanostructures - DOI: 10.19061/iochem-bd-6-114 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/200034
Item files in Browse 
HTML5 resume (see conditions inside)