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Manuscript title: Effect of chiral ligand concentration and binding mode on chiroptical activity of CdSe/CdS quantum dots
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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Mates Torres, Eric | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2019-09-10T16:46:25Z | - |
| dc.date.available | 2020-04-16T16:34:20Z | - |
| dc.date.created | 2019-09-10T18:46:23.431+02:00 | - |
| dc.date.issued | 2019-09-10T18:46:23.431+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/193925 | - |
| dc.description | Files for calculation of adsorption of 3 Cys, with initial dentation of the Cys molecules | - |
| dc.publisher | ITMO University, St. Petersburg, Russia | - |
| dc.publisher | School of Chemistry, CRANN and AMBER Research Centres, Trinity College Dublin | - |
| dc.relation | Original title: Effect of chiral ligand concentration and binding mode on chiroptical activity of CdSe/CdS quantum dots DOI: 10.1021/acsnano.9b07513 | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-20 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/acsnano.9b07513 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2019 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | 3_ads-m_m_b-1 | - |
| dc.type | dataset | - |
| dc.date.updated | 2019-09-10T16:46:25Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.1 | en |
| cml.program.other | 24Jun15 (build Jun 13 2018 12:02:29) complex | en |
| cml.method | DFT | en |
| cml.shelltype | Closed shell | en |
| cml.energy.value | -438.38717586 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | C9H15Cd36N3O6S39 | 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: | Influence_of_Cys_Concentration_on_Binding_Mode_of_CdSe_CdS_QDs - DOI: 10.19061/iochem-bd-6-20 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/193925
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