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Manuscript title: Unlocking the surface chemistry of ionic minerals: a high-throughput pipeline for modeling realistic interfaces

Journal: J. Appl. Crystallogr.

DOI: 10.1107/S1600576724001286

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DC FieldValueLanguage
dc.contributor.authorMates Torres, Eric-
dc.coverage.spatialES Barcelona-
dc.date.accessioned2023-09-26T18:03:43Z-
dc.date.available2024-04-04T18:47:09Z-
dc.date.created2023-09-26T20:03:40.383+02:00-
dc.date.issued2023-09-26T20:03:40.383+02:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/311832-
dc.descriptionDFT optimzation of termination 3 of the (0,1,3) surface of forsterite and all adsorptions at the xTB level.-
dc.publisherUniversitat Autònoma de Barcelona-
dc.relationOriginal title: Unlocking the surface chemistry of ionic minerals: a high-throughput pipeline for modeling realistic interfaces DOI: 10.1107/S1600576724001286 Journal: J. Appl. Crystallogr.*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-6-289-
dc.relation.urihttp://dx.doi.org/10.1107/S1600576724001286*
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2023-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectDensity functional calculations-
dc.subjectHeterogeneous catalysis-
dc.subjectSurface analysis-
dc.title(0,1,3)_3-
dc.typedataset-
dc.date.updated2023-09-26T18:03:43Z-
cml.program.namevaspen
cml.program.version6.3.0en
cml.program.other20Jan22 (build Feb 3 2022 13:49:53) gamma-onlyen
cml.methodDFTen
cml.shelltypeClosed shellen
cml.energy.value-957.18466046en
cml.energy.unitseVen
cml.formula.genericMg40O80Si20en
cml.calculationtypeN/Aen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:High-throughput_Analysis_of_Forsterite-Formaldehyde_Interactions - DOI: 10.19061/iochem-bd-6-289



Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/311832

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