/Intermediates CO2-_intermediate

Mates Torres, Eric

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nci_peaks.tar.gz	10.73 MB	Unknown	Download
bader_charges.xyz	3.71 kB	Co-ordinate Animation format	Download
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output.cml	107.5 kB	Chemical Markup Language	Download

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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	2020-04-17T15:22:16Z	-
dc.date.available	2021-12-21T12:32:37Z	-
dc.date.created	2020-04-17T17:22:12.725+02:00	-
dc.date.issued	2020-04-17T17:22:12.725+02:00	-
dc.identifier.uri	https://iochem-bd.bsc.es/browse/handle/100/194392	-
dc.description	Stabilised CO2 radical anion intermediate on MEMI-covered p(2x1) ZnSe(220) surface.	-
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	/Intermediates CO2-_intermediate	-
dc.type	dataset	-
dc.date.updated	2020-04-17T15:22:16Z	-
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	-345.55679757	en
cml.energy.units	eV	en
cml.formula.generic	C13H20N4O2Se16S2Zn16	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

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Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/194392

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