/Intermediates/Pd/100 H_2

Code snippets

Actions:

View data Download geometry

Files in This Item:

File	Size	Format	Retrieve
CONTCAR	6.15 kB	Text	Download
INCAR	1.3 kB	Unknown	Download
output.cml	61.89 kB	Chemical Markup Language	Download

Referenced by:

Manuscript title: An end-to-end framework for reactivity in heterogeneous catalysis

Journal: Nat Chem Eng

Full metadata record

DC Field	Value	Language
dc.contributor.author	Morandi, Santiago	-
dc.date.accessioned	2024-06-25T17:53:36Z	-
dc.date.available	2026-01-13T14:02:52Z	-
dc.date.created	2024-06-25T19:53:32.451836+02:00	-
dc.date.issued	2024-06-25T19:53:32.451836+02:00	-
dc.identifier.uri	https://iochem-bd.iciq.es/browse/handle/100/74476	-
dc.description	H_2	-
dc.publisher	Institute of Chemical Research of Catalonia (ICIQ)	-
dc.relation	Original title: An end-to-end framework for reactivity in heterogeneous catalysis DOI: 10.1038/s44286-026-00361-8 Journal: Nat Chem Eng	*
dc.relation.uri	http://dx.doi.org/10.1038/s44286-026-00361-8	*
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.subject	Transition states	-
dc.subject	Transition metals	-
dc.subject	Adsorption	-
dc.subject	Heterogeneous catalysis	-
dc.title	/Intermediates/Pd/100 H_2	-
dc.type	dataset	-
dc.date.updated	2024-06-25T17:53:36Z	-
cml.program.name	vasp	en
cml.program.version	5.4.4	en
cml.program.other	18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	en
cml.method	DFT	en
cml.shelltype	Closed shell	en
cml.formula.generic	HPd48	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:	GAME-Net-UQ - DOI: 10.19061/iochem-bd-1-328

Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/74476

Item files in Browse
HTML5 resume (see conditions inside)

ioChem-BD Browse module - Item page