Code snippets
Referenced by:
Manuscript title: Tuning the local chemical environment of ZnSe quantum dots with dithiols towards photocatalytic CO2 reduction
Journal: Chemical Science Chem. Sci.
DOI: 10.1039/D2SC00890D
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Ciotti, Anna | - |
| dc.contributor.author | Sahm, Constantin | - |
| dc.contributor.author | Badiani, Vivek | - |
| dc.contributor.author | Sokołowski, Kamil | - |
| dc.contributor.author | Neri, Gaia | - |
| dc.contributor.author | Cowan, Alexander | - |
| dc.contributor.author | Reisner, Erwin | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2022-04-13T10:37:01Z | - |
| dc.date.available | 2022-04-13T10:37:01Z | - |
| dc.date.created | 2022-04-13T12:36:59.98+02:00 | - |
| dc.date.issued | 2022-04-13T12:36:59.98+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/215754 | - |
| dc.description | Optimization of the bidentate adsorption of edt on the ZnSe QD in absence of the NiCycP cocatalyst. | - |
| dc.publisher | Trinity College Dublin | - |
| dc.publisher | Trinity College Dublin | - |
| dc.publisher | Trinity College Dublin | - |
| dc.relation | Original title: Tuning the local chemical environment of ZnSe quantum dots with dithiols towards photocatalytic CO2 reduction DOI: 10.1039/D2SC00890D Journal: Chemical Science Chem. Sci. | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-131 | - |
| dc.relation.uri | http://dx.doi.org/10.1039/D2SC00890D | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2022 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /adsorption/dithiols/edt/edt_znse/bidentate edt_bidentate | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-04-13T10:37:01Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.1 | en |
| cml.program.other | 24Jun15 (build Dec 20 2017 10:23:22) complex | en |
| cml.method | DFT | en |
| cml.shelltype | Open shell | en |
| cml.energy.value | -98.86939251 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | C2H6Se8S2Zn8 | 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: | dithiols_project - DOI: 10.19061/iochem-bd-6-131 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/215754
Item files in Browse 
HTML5 resume (see conditions inside)