Code snippets
Referenced by:
Manuscript title: Imidazolium-modification enhances photocatalytic CO2 reduction on ZnSe quantum dots
DOI: 10.1039/D1SC01310F
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Mates Torres, Eric | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2020-04-17T15:21:29Z | - |
| dc.date.available | 2021-12-21T12:32:40Z | - |
| dc.date.created | 2020-04-17T17:21:26.708+02:00 | - |
| dc.date.issued | 2020-04-17T17:21:26.708+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/194380 | - |
| dc.description | Adsorption of H on site no. 4 of 50%-MEMI-covered p(2x1) ZnSe(220) surface WITHOUT | - |
| dc.publisher | School of Chemistry, Trinity College Dublin, Fitzgerald Building, Dublin, 2, Ireland | - |
| dc.publisher | Department of Chemistry, University of Cambridge, Lensfield Rd, Cambridge, CB2 1EW, United Kingdom | - |
| dc.relation | Original title: Imidazolium-modification enhances photocatalytic CO2 reduction on ZnSe quantum dots DOI: 10.1039/D1SC01310F | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-36 | - |
| dc.relation.uri | http://dx.doi.org/10.1039/D1SC01310F | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2020 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /H_coverage/MEMI_Znse/Neutral Site_4 | - |
| dc.type | dataset | - |
| dc.date.updated | 2020-04-17T15:21:28Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.4 | en |
| cml.program.other | 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | en |
| cml.method | DFT | en |
| cml.shelltype | Open shell | en |
| cml.energy.value | -325.17088235 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | C12H21N4Se16S2Zn16 | 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: | CO2RR_using_imidazolium_modified_ZnSe_QDs - DOI: 10.19061/iochem-bd-6-36 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/194380
Item files in Browse 
HTML5 resume (see conditions inside)