Matches in SemOpenAlex for { <https://semopenalex.org/work/W4233278238> ?p ?o ?g. }
Showing items 1 to 91 of
91
with 100 items per page.
- W4233278238 abstract "We present a methodology for graph based enumeration of surfaces and unique chemical adsorption structures bonded to those surfaces. Utilizing the graph produced from a bulk structure, we create a unique graph representation for any general slab cleave and further extend that representation to include a large variety of catalytically relevant adsorbed molecules. We also demonstrate simple geometric procedures to generate 3D initial guesses of these enumerated structures. While generally useful for generating a wide variety of structures used in computational surface science and heterogeneous catalysis, these techniques are also key to facilitating an informatics approach to the high-throughput search for more effective catalysts.<br>" @default.
- W4233278238 created "2022-05-12" @default.
- W4233278238 creator A5022393068 @default.
- W4233278238 creator A5034743236 @default.
- W4233278238 creator A5069900781 @default.
- W4233278238 creator A5089249080 @default.
- W4233278238 date "2018-11-08" @default.
- W4233278238 modified "2023-09-24" @default.
- W4233278238 title "Graph Theory Approach to High-Throughput Surface Adsorption Structure Generation" @default.
- W4233278238 doi "https://doi.org/10.26434/chemrxiv.7303460.v1" @default.
- W4233278238 hasPublicationYear "2018" @default.
- W4233278238 type Work @default.
- W4233278238 citedByCount "0" @default.
- W4233278238 crossrefType "posted-content" @default.
- W4233278238 hasAuthorship W4233278238A5022393068 @default.
- W4233278238 hasAuthorship W4233278238A5034743236 @default.
- W4233278238 hasAuthorship W4233278238A5069900781 @default.
- W4233278238 hasAuthorship W4233278238A5089249080 @default.
- W4233278238 hasBestOaLocation W42332782381 @default.
- W4233278238 hasConcept C114614502 @default.
- W4233278238 hasConcept C132525143 @default.
- W4233278238 hasConcept C136197465 @default.
- W4233278238 hasConcept C150394285 @default.
- W4233278238 hasConcept C154945302 @default.
- W4233278238 hasConcept C156340839 @default.
- W4233278238 hasConcept C157764524 @default.
- W4233278238 hasConcept C171250308 @default.
- W4233278238 hasConcept C17744445 @default.
- W4233278238 hasConcept C178790620 @default.
- W4233278238 hasConcept C181199279 @default.
- W4233278238 hasConcept C185592680 @default.
- W4233278238 hasConcept C186060115 @default.
- W4233278238 hasConcept C19014433 @default.
- W4233278238 hasConcept C192562407 @default.
- W4233278238 hasConcept C199539241 @default.
- W4233278238 hasConcept C2776359362 @default.
- W4233278238 hasConcept C32909587 @default.
- W4233278238 hasConcept C33923547 @default.
- W4233278238 hasConcept C41008148 @default.
- W4233278238 hasConcept C459310 @default.
- W4233278238 hasConcept C555944384 @default.
- W4233278238 hasConcept C76155785 @default.
- W4233278238 hasConcept C80444323 @default.
- W4233278238 hasConcept C86803240 @default.
- W4233278238 hasConcept C88230418 @default.
- W4233278238 hasConcept C94625758 @default.
- W4233278238 hasConceptScore W4233278238C114614502 @default.
- W4233278238 hasConceptScore W4233278238C132525143 @default.
- W4233278238 hasConceptScore W4233278238C136197465 @default.
- W4233278238 hasConceptScore W4233278238C150394285 @default.
- W4233278238 hasConceptScore W4233278238C154945302 @default.
- W4233278238 hasConceptScore W4233278238C156340839 @default.
- W4233278238 hasConceptScore W4233278238C157764524 @default.
- W4233278238 hasConceptScore W4233278238C171250308 @default.
- W4233278238 hasConceptScore W4233278238C17744445 @default.
- W4233278238 hasConceptScore W4233278238C178790620 @default.
- W4233278238 hasConceptScore W4233278238C181199279 @default.
- W4233278238 hasConceptScore W4233278238C185592680 @default.
- W4233278238 hasConceptScore W4233278238C186060115 @default.
- W4233278238 hasConceptScore W4233278238C19014433 @default.
- W4233278238 hasConceptScore W4233278238C192562407 @default.
- W4233278238 hasConceptScore W4233278238C199539241 @default.
- W4233278238 hasConceptScore W4233278238C2776359362 @default.
- W4233278238 hasConceptScore W4233278238C32909587 @default.
- W4233278238 hasConceptScore W4233278238C33923547 @default.
- W4233278238 hasConceptScore W4233278238C41008148 @default.
- W4233278238 hasConceptScore W4233278238C459310 @default.
- W4233278238 hasConceptScore W4233278238C555944384 @default.
- W4233278238 hasConceptScore W4233278238C76155785 @default.
- W4233278238 hasConceptScore W4233278238C80444323 @default.
- W4233278238 hasConceptScore W4233278238C86803240 @default.
- W4233278238 hasConceptScore W4233278238C88230418 @default.
- W4233278238 hasConceptScore W4233278238C94625758 @default.
- W4233278238 hasLocation W42332782381 @default.
- W4233278238 hasLocation W42332782382 @default.
- W4233278238 hasLocation W42332782383 @default.
- W4233278238 hasOpenAccess W4233278238 @default.
- W4233278238 hasPrimaryLocation W42332782381 @default.
- W4233278238 hasRelatedWork W1589560372 @default.
- W4233278238 hasRelatedWork W1979539738 @default.
- W4233278238 hasRelatedWork W2007287411 @default.
- W4233278238 hasRelatedWork W2013498929 @default.
- W4233278238 hasRelatedWork W2075954023 @default.
- W4233278238 hasRelatedWork W2576776891 @default.
- W4233278238 hasRelatedWork W2798929736 @default.
- W4233278238 hasRelatedWork W2915642253 @default.
- W4233278238 hasRelatedWork W4233278238 @default.
- W4233278238 hasRelatedWork W4246566833 @default.
- W4233278238 isParatext "false" @default.
- W4233278238 isRetracted "false" @default.
- W4233278238 workType "article" @default.