Matches in SemOpenAlex for { <https://semopenalex.org/work/W3149042340> ?p ?o ?g. }
Showing items 1 to 81 of
81
with 100 items per page.
- W3149042340 abstract "The geometries of imidazole and its derivatives were respectively optimized by using ab initio method, and the molecular orbital energy levels and the charge densities were obtained for their optimum geometries. The frontier orbital energy levels, and the net charges of N (1) atom and the imidazole ring of those molecules were obtained with ab initio and SCC-DV-Xα methods. It was found that the inhibition properties of those compounds change with the highest occupied molecular orbital energy levels, and the net charges of N (1) atom. We took four iron atoms on the crystal plane (100) of α-iron as the surface which was used to study the adsorption towards the inhibitors. The adsorption models of the inhibitor to be adsorbed on the Fe-cluster surface were optimized with SCC-DV-Xα method. It turns out that the most favorable model is that the inhibitor molecule is adsorbed on the Fe-cluster surface in an inclined state. The calculation shows that the stabilization energies of the systems are well correlated with the inhibition efficiencies." @default.
- W3149042340 created "2021-04-13" @default.
- W3149042340 creator A5020403949 @default.
- W3149042340 creator A5054703440 @default.
- W3149042340 creator A5066181483 @default.
- W3149042340 date "2001-01-01" @default.
- W3149042340 modified "2023-09-28" @default.
- W3149042340 title "A Quantum Chemistry Study of Inhibition Properties of Imidazole and Its Derivatives on Iron Surface Corrosion" @default.
- W3149042340 hasPublicationYear "2001" @default.
- W3149042340 type Work @default.
- W3149042340 sameAs 3149042340 @default.
- W3149042340 citedByCount "0" @default.
- W3149042340 crossrefType "journal-article" @default.
- W3149042340 hasAuthorship W3149042340A5020403949 @default.
- W3149042340 hasAuthorship W3149042340A5054703440 @default.
- W3149042340 hasAuthorship W3149042340A5066181483 @default.
- W3149042340 hasConcept C139358910 @default.
- W3149042340 hasConcept C147597530 @default.
- W3149042340 hasConcept C147789679 @default.
- W3149042340 hasConcept C149635348 @default.
- W3149042340 hasConcept C150394285 @default.
- W3149042340 hasConcept C164866538 @default.
- W3149042340 hasConcept C178790620 @default.
- W3149042340 hasConcept C183971685 @default.
- W3149042340 hasConcept C185592680 @default.
- W3149042340 hasConcept C199360897 @default.
- W3149042340 hasConcept C22994065 @default.
- W3149042340 hasConcept C2780874372 @default.
- W3149042340 hasConcept C2781442258 @default.
- W3149042340 hasConcept C32909587 @default.
- W3149042340 hasConcept C41008148 @default.
- W3149042340 hasConcept C58312451 @default.
- W3149042340 hasConcept C71240020 @default.
- W3149042340 hasConcept C8010536 @default.
- W3149042340 hasConcept C93275456 @default.
- W3149042340 hasConceptScore W3149042340C139358910 @default.
- W3149042340 hasConceptScore W3149042340C147597530 @default.
- W3149042340 hasConceptScore W3149042340C147789679 @default.
- W3149042340 hasConceptScore W3149042340C149635348 @default.
- W3149042340 hasConceptScore W3149042340C150394285 @default.
- W3149042340 hasConceptScore W3149042340C164866538 @default.
- W3149042340 hasConceptScore W3149042340C178790620 @default.
- W3149042340 hasConceptScore W3149042340C183971685 @default.
- W3149042340 hasConceptScore W3149042340C185592680 @default.
- W3149042340 hasConceptScore W3149042340C199360897 @default.
- W3149042340 hasConceptScore W3149042340C22994065 @default.
- W3149042340 hasConceptScore W3149042340C2780874372 @default.
- W3149042340 hasConceptScore W3149042340C2781442258 @default.
- W3149042340 hasConceptScore W3149042340C32909587 @default.
- W3149042340 hasConceptScore W3149042340C41008148 @default.
- W3149042340 hasConceptScore W3149042340C58312451 @default.
- W3149042340 hasConceptScore W3149042340C71240020 @default.
- W3149042340 hasConceptScore W3149042340C8010536 @default.
- W3149042340 hasConceptScore W3149042340C93275456 @default.
- W3149042340 hasLocation W31490423401 @default.
- W3149042340 hasOpenAccess W3149042340 @default.
- W3149042340 hasPrimaryLocation W31490423401 @default.
- W3149042340 hasRelatedWork W1484042465 @default.
- W3149042340 hasRelatedWork W1970462616 @default.
- W3149042340 hasRelatedWork W1980063820 @default.
- W3149042340 hasRelatedWork W1999162917 @default.
- W3149042340 hasRelatedWork W2009797475 @default.
- W3149042340 hasRelatedWork W2023197366 @default.
- W3149042340 hasRelatedWork W2026059116 @default.
- W3149042340 hasRelatedWork W2034735461 @default.
- W3149042340 hasRelatedWork W2044526540 @default.
- W3149042340 hasRelatedWork W2045698190 @default.
- W3149042340 hasRelatedWork W2068332500 @default.
- W3149042340 hasRelatedWork W2070626524 @default.
- W3149042340 hasRelatedWork W2076036684 @default.
- W3149042340 hasRelatedWork W2089306762 @default.
- W3149042340 hasRelatedWork W2186325741 @default.
- W3149042340 hasRelatedWork W2261745584 @default.
- W3149042340 hasRelatedWork W2261987138 @default.
- W3149042340 hasRelatedWork W2758448184 @default.
- W3149042340 hasRelatedWork W2950969468 @default.
- W3149042340 hasRelatedWork W3081839402 @default.
- W3149042340 isParatext "false" @default.
- W3149042340 isRetracted "false" @default.
- W3149042340 magId "3149042340" @default.
- W3149042340 workType "article" @default.