/Ag/111/Ba_3_H2O/CO2 sol_vs37_of

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File	Size	Format	Retrieve
CONTCAR	10.47 kB	Text	Download
INCAR	1.67 kB	Unknown	Download
output.cml	137.6 kB	Chemical Markup Language	Download

Referenced by:

Manuscript title: Microenvironment effects in electrochemical CO2 reduction from first-principles multiscale modelling

Journal: Nature Catalysis

Full metadata record

DC Field	Value	Language
dc.contributor.author	Seemakurthi, Ranga Rohit	-
dc.date.accessioned	2024-11-19T09:47:07Z	-
dc.date.available	2025-09-08T07:36:29Z	-
dc.date.created	2024-11-19T10:47:05.66128+01:00	-
dc.date.issued	2024-11-19T10:47:05.66128+01:00	-
dc.identifier.uri	https://iochem-bd.iciq.es/browse/handle/100/95719	-
dc.description	sol-vs37-of	-
dc.publisher	Institute of Chemical Research of Catalonia	-
dc.relation	Original title: Microenvironment effects in electrochemical CO2 reduction from first-principles multiscale modelling DOI: 10.1038/s41929-025-01399-2 Journal: Nature Catalysis	*
dc.relation.uri	http://dx.doi.org/10.1038/s41929-025-01399-2	*
dc.rights	CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2024	-
dc.rights.uri	http://creativecommons.org/licenses/by/4.0/	-
dc.title	/Ag/111/Ba_3_H2O/CO2 sol_vs37_of	-
dc.type	dataset	-
dc.date.updated	2024-11-19T09:47:07Z	-
cml.program.name	vasp	en
cml.program.version	5.3.5	en
cml.program.other	31Mar14 (build Jun 18 2014 16:11:06) complex	en
cml.method	DFT	en
cml.shelltype	Closed shell	en
cml.energy.value	-259.97306873	en
cml.energy.units	eV	en
cml.formula.generic	CH6BaO5Ag72	en
cml.calculationtype	Single point	en
cml.hassolvent	false	en
cml.hasvibrationalfrequencies	false	en
cml.numberofjobs	1	en
cml.hasmolecularorbitals	false	en
Appears in Collections:	e-CO2R multiscale modelling - DOI: 10.19061/iochem-bd-1-318

Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/95719

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