Matches in SemOpenAlex for { <https://semopenalex.org/work/W2912891041> ?p ?o ?g. }
- W2912891041 endingPage "505" @default.
- W2912891041 startingPage "505" @default.
- W2912891041 abstract "The aggregation of Au atoms onto a Au dimer (Au2) on a MgO (001) surface was calculated by restricted (spin-un-polarized) and unrestricted (spin-polarized) density functional theory calculations with a plane-wave basis and the approximate spin projection (AP) method. The unrestricted calculations included spin contamination errors of 0.0–0.1 eV, and the errors were removed using the AP method. The potential energy curves for the aggregation reaction estimated by the restricted and unrestricted calculations were different owing to the estimation of the open-shell structure by the unrestricted calculations. These results show the importance of the open-shell structure and correction of the spin contamination error for the calculation of small-cluster-aggregations and molecule dimerization on surfaces." @default.
- W2912891041 created "2019-02-21" @default.
- W2912891041 creator A5010926056 @default.
- W2912891041 creator A5013506973 @default.
- W2912891041 creator A5037755953 @default.
- W2912891041 creator A5048360853 @default.
- W2912891041 creator A5082539520 @default.
- W2912891041 date "2019-01-30" @default.
- W2912891041 modified "2023-10-10" @default.
- W2912891041 title "Extent of Spin Contamination Errors in DFT/Plane-wave Calculation of Surfaces: A Case of Au Atom Aggregation on a MgO Surface" @default.
- W2912891041 cites W1053212838 @default.
- W2912891041 cites W1931695871 @default.
- W2912891041 cites W1964855294 @default.
- W2912891041 cites W1970127494 @default.
- W2912891041 cites W1972484156 @default.
- W2912891041 cites W1979464887 @default.
- W2912891041 cites W1979544533 @default.
- W2912891041 cites W1993349507 @default.
- W2912891041 cites W1998866028 @default.
- W2912891041 cites W2004548615 @default.
- W2912891041 cites W2004551540 @default.
- W2912891041 cites W2007395042 @default.
- W2912891041 cites W2015210090 @default.
- W2912891041 cites W2016004424 @default.
- W2912891041 cites W2016068349 @default.
- W2912891041 cites W2022085321 @default.
- W2912891041 cites W2022714449 @default.
- W2912891041 cites W2028056984 @default.
- W2912891041 cites W2036668737 @default.
- W2912891041 cites W2037181991 @default.
- W2912891041 cites W2038533471 @default.
- W2912891041 cites W2039209431 @default.
- W2912891041 cites W2044151658 @default.
- W2912891041 cites W2049587169 @default.
- W2912891041 cites W2058254412 @default.
- W2912891041 cites W2060745946 @default.
- W2912891041 cites W2064486381 @default.
- W2912891041 cites W2065424037 @default.
- W2912891041 cites W2070805715 @default.
- W2912891041 cites W2071203343 @default.
- W2912891041 cites W2074109054 @default.
- W2912891041 cites W2076016356 @default.
- W2912891041 cites W2079105963 @default.
- W2912891041 cites W2083222334 @default.
- W2912891041 cites W2085706948 @default.
- W2912891041 cites W2085729115 @default.
- W2912891041 cites W2087585288 @default.
- W2912891041 cites W2087698390 @default.
- W2912891041 cites W2094089419 @default.
- W2912891041 cites W2112862672 @default.
- W2912891041 cites W2119607070 @default.
- W2912891041 cites W2150030900 @default.
- W2912891041 cites W2150687058 @default.
- W2912891041 cites W2162393583 @default.
- W2912891041 cites W2164142691 @default.
- W2912891041 cites W2230728100 @default.
- W2912891041 cites W2296865058 @default.
- W2912891041 cites W2324268274 @default.
- W2912891041 cites W2481587541 @default.
- W2912891041 cites W2511883351 @default.
- W2912891041 cites W2550047421 @default.
- W2912891041 cites W2572796375 @default.
- W2912891041 cites W2587433383 @default.
- W2912891041 cites W2617975838 @default.
- W2912891041 cites W2679330108 @default.
- W2912891041 cites W2764010454 @default.
- W2912891041 cites W2776658433 @default.
- W2912891041 cites W2795180751 @default.
- W2912891041 cites W2805236082 @default.
- W2912891041 cites W2889642148 @default.
- W2912891041 cites W2892761190 @default.
- W2912891041 cites W2893267797 @default.
- W2912891041 cites W2950367812 @default.
- W2912891041 cites W3106042047 @default.
- W2912891041 cites W3206606417 @default.
- W2912891041 cites W2018206058 @default.
- W2912891041 doi "https://doi.org/10.3390/molecules24030505" @default.
- W2912891041 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/6385026" @default.
- W2912891041 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30704148" @default.
- W2912891041 hasPublicationYear "2019" @default.
- W2912891041 type Work @default.
- W2912891041 sameAs 2912891041 @default.
- W2912891041 citedByCount "25" @default.
- W2912891041 countsByYear W29128910412019 @default.
- W2912891041 countsByYear W29128910412020 @default.
- W2912891041 countsByYear W29128910412021 @default.
- W2912891041 countsByYear W29128910412022 @default.
- W2912891041 countsByYear W29128910412023 @default.
- W2912891041 crossrefType "journal-article" @default.
- W2912891041 hasAuthorship W2912891041A5010926056 @default.
- W2912891041 hasAuthorship W2912891041A5013506973 @default.
- W2912891041 hasAuthorship W2912891041A5037755953 @default.
- W2912891041 hasAuthorship W2912891041A5048360853 @default.
- W2912891041 hasAuthorship W2912891041A5082539520 @default.
- W2912891041 hasBestOaLocation W29128910411 @default.
- W2912891041 hasConcept C11413529 @default.
- W2912891041 hasConcept C120665830 @default.
- W2912891041 hasConcept C121332964 @default.