Matches in SemOpenAlex for { <https://semopenalex.org/work/W2034322555> ?p ?o ?g. }
- W2034322555 endingPage "2119" @default.
- W2034322555 startingPage "2111" @default.
- W2034322555 abstract "Abstract The two‐layer ONIOM method is applied for description of Mo‐methylidene center on silica, which is the active site of olefin metathesis. Two clusters of different size are employed to model the silica surface. For the larger one, two differently defined inner layers (the model systems) are tested. In all the calculations, the B3LYP functional is adopted for the inner layer, while the Hartree–Fock method or the local density approximation (SVWN5 functional) is used for the treatment of the real system. Based on the reference results obtained for the real system from the B3LYP calculations, it is concluded that both B3LYP:HF and B3LYP:SVWN5 schemes are suitable for proper description of the geometry of the Mo center and its activity in ethene metathesis. The former combination is a little better choice, however. It is also shown that the inner layer, including the third coordination sphere of molybdenum, is large enough to obtain satisfactory results. On the other hand, the relative energies and some geometrical parameters of the active site are dependent on the size of the entire system studied. The sensitivity of the geometrical parameters and reaction energies to the changes of the scale factor g , involved in the ONIOM scheme, is studied as well. It is concluded that the link atom distance is not crucial for obtaining correct results. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007" @default.
- W2034322555 created "2016-06-24" @default.
- W2034322555 creator A5000624731 @default.
- W2034322555 date "2007-05-07" @default.
- W2034322555 modified "2023-09-25" @default.
- W2034322555 title "Application of the ONIOM (QM/QM) method in the study of molybdena–silica system active in olefin metathesis" @default.
- W2034322555 cites W129854730 @default.
- W2034322555 cites W16162792 @default.
- W2034322555 cites W1621500924 @default.
- W2034322555 cites W1965378620 @default.
- W2034322555 cites W1965503345 @default.
- W2034322555 cites W1966182479 @default.
- W2034322555 cites W1966190846 @default.
- W2034322555 cites W1968344479 @default.
- W2034322555 cites W1971744572 @default.
- W2034322555 cites W1972000557 @default.
- W2034322555 cites W1978958540 @default.
- W2034322555 cites W1984725210 @default.
- W2034322555 cites W1988485815 @default.
- W2034322555 cites W1995607670 @default.
- W2034322555 cites W1997173539 @default.
- W2034322555 cites W2000339942 @default.
- W2034322555 cites W2004269838 @default.
- W2034322555 cites W2006308582 @default.
- W2034322555 cites W2008890403 @default.
- W2034322555 cites W2010242541 @default.
- W2034322555 cites W2011851329 @default.
- W2034322555 cites W2012537405 @default.
- W2034322555 cites W2026373261 @default.
- W2034322555 cites W2039035988 @default.
- W2034322555 cites W2042077235 @default.
- W2034322555 cites W2042465329 @default.
- W2034322555 cites W2044490585 @default.
- W2034322555 cites W2068745671 @default.
- W2034322555 cites W2072302124 @default.
- W2034322555 cites W2072741235 @default.
- W2034322555 cites W2074734355 @default.
- W2034322555 cites W2075186638 @default.
- W2034322555 cites W2079842028 @default.
- W2034322555 cites W2081055913 @default.
- W2034322555 cites W2087415172 @default.
- W2034322555 cites W2090627084 @default.
- W2034322555 cites W2094918091 @default.
- W2034322555 cites W2095099730 @default.
- W2034322555 cites W2113118392 @default.
- W2034322555 cites W2118862869 @default.
- W2034322555 cites W2131246063 @default.
- W2034322555 cites W2139916893 @default.
- W2034322555 cites W2143981217 @default.
- W2034322555 cites W2148284063 @default.
- W2034322555 cites W2148941593 @default.
- W2034322555 cites W2165987614 @default.
- W2034322555 cites W2211716453 @default.
- W2034322555 cites W2333573580 @default.
- W2034322555 cites W3004753930 @default.
- W2034322555 cites W1907369680 @default.
- W2034322555 doi "https://doi.org/10.1002/qua.21397" @default.
- W2034322555 hasPublicationYear "2007" @default.
- W2034322555 type Work @default.
- W2034322555 sameAs 2034322555 @default.
- W2034322555 citedByCount "20" @default.
- W2034322555 countsByYear W20343225552012 @default.
- W2034322555 countsByYear W20343225552013 @default.
- W2034322555 countsByYear W20343225552015 @default.
- W2034322555 countsByYear W20343225552017 @default.
- W2034322555 countsByYear W20343225552018 @default.
- W2034322555 countsByYear W20343225552019 @default.
- W2034322555 countsByYear W20343225552020 @default.
- W2034322555 countsByYear W20343225552021 @default.
- W2034322555 countsByYear W20343225552022 @default.
- W2034322555 countsByYear W20343225552023 @default.
- W2034322555 crossrefType "journal-article" @default.
- W2034322555 hasAuthorship W2034322555A5000624731 @default.
- W2034322555 hasConcept C147597530 @default.
- W2034322555 hasConcept C147789679 @default.
- W2034322555 hasConcept C149635348 @default.
- W2034322555 hasConcept C152365726 @default.
- W2034322555 hasConcept C153914509 @default.
- W2034322555 hasConcept C161790260 @default.
- W2034322555 hasConcept C178790620 @default.
- W2034322555 hasConcept C179104552 @default.
- W2034322555 hasConcept C185592680 @default.
- W2034322555 hasConcept C20803032 @default.
- W2034322555 hasConcept C2776165824 @default.
- W2034322555 hasConcept C2778077586 @default.
- W2034322555 hasConcept C2778256978 @default.
- W2034322555 hasConcept C2994504213 @default.
- W2034322555 hasConcept C41008148 @default.
- W2034322555 hasConcept C44228677 @default.
- W2034322555 hasConcept C51886252 @default.
- W2034322555 hasConcept C521977710 @default.
- W2034322555 hasConcept C549387045 @default.
- W2034322555 hasConcept C58312451 @default.
- W2034322555 hasConceptScore W2034322555C147597530 @default.
- W2034322555 hasConceptScore W2034322555C147789679 @default.
- W2034322555 hasConceptScore W2034322555C149635348 @default.
- W2034322555 hasConceptScore W2034322555C152365726 @default.
- W2034322555 hasConceptScore W2034322555C153914509 @default.