Matches in SemOpenAlex for { <https://semopenalex.org/work/W2018675265> ?p ?o ?g. }
- W2018675265 endingPage "630" @default.
- W2018675265 startingPage "625" @default.
- W2018675265 abstract "The hybrid quantum mechanics/molecular mechanics (QM/MM) method IMOMM is applied to the calculation of the reaction of thiophene with Cp*RhPMe3, which is a good experimental model for homogeneous catalytic hydrodesulfurization (HDS). The validity of the results is checked by comparison with previously reported full QM calculations on the same system. The geometries obtained with IMOMM are in good agreement with those obtained with full QM. Concerning the energies of the reaction path, differences from full QM results are found for steps involving a change in the oxidation state of the Rh atom. The effect of the methyl substituents on each reaction step is quantified and separated into steric and electronic contributions." @default.
- W2018675265 created "2016-06-24" @default.
- W2018675265 creator A5007986015 @default.
- W2018675265 creator A5019047795 @default.
- W2018675265 creator A5078141702 @default.
- W2018675265 date "2004-01-01" @default.
- W2018675265 modified "2023-10-11" @default.
- W2018675265 title "Computational QM/MM study on the structure and energetics of species involved in the activation of the C–H and C–S bonds of thiophene by Cp*RhPMe<sub>3</sub>" @default.
- W2018675265 cites W1605533137 @default.
- W2018675265 cites W1964926805 @default.
- W2018675265 cites W1965378620 @default.
- W2018675265 cites W1966576652 @default.
- W2018675265 cites W1970400842 @default.
- W2018675265 cites W1970593603 @default.
- W2018675265 cites W1970649409 @default.
- W2018675265 cites W1971374474 @default.
- W2018675265 cites W1975949217 @default.
- W2018675265 cites W1977296934 @default.
- W2018675265 cites W1978210352 @default.
- W2018675265 cites W1979968412 @default.
- W2018675265 cites W1987975690 @default.
- W2018675265 cites W1989570422 @default.
- W2018675265 cites W1990034420 @default.
- W2018675265 cites W1993077404 @default.
- W2018675265 cites W1993252898 @default.
- W2018675265 cites W1994701349 @default.
- W2018675265 cites W1998480835 @default.
- W2018675265 cites W2002163489 @default.
- W2018675265 cites W2003867722 @default.
- W2018675265 cites W2010586436 @default.
- W2018675265 cites W2014068180 @default.
- W2018675265 cites W2015853282 @default.
- W2018675265 cites W2020693318 @default.
- W2018675265 cites W2023271753 @default.
- W2018675265 cites W2024330984 @default.
- W2018675265 cites W2030971064 @default.
- W2018675265 cites W2038938449 @default.
- W2018675265 cites W2038987696 @default.
- W2018675265 cites W2043180112 @default.
- W2018675265 cites W2043412075 @default.
- W2018675265 cites W2044260671 @default.
- W2018675265 cites W2044490585 @default.
- W2018675265 cites W2046412723 @default.
- W2018675265 cites W2051007836 @default.
- W2018675265 cites W2051614906 @default.
- W2018675265 cites W2051707493 @default.
- W2018675265 cites W2052210356 @default.
- W2018675265 cites W2054255325 @default.
- W2018675265 cites W2055120311 @default.
- W2018675265 cites W2068617439 @default.
- W2018675265 cites W2071211395 @default.
- W2018675265 cites W2071223038 @default.
- W2018675265 cites W2080241239 @default.
- W2018675265 cites W2084059690 @default.
- W2018675265 cites W2085892582 @default.
- W2018675265 cites W2092784571 @default.
- W2018675265 cites W2093137856 @default.
- W2018675265 cites W2143499534 @default.
- W2018675265 cites W2143981217 @default.
- W2018675265 cites W2148284063 @default.
- W2018675265 cites W2328708301 @default.
- W2018675265 cites W2952922230 @default.
- W2018675265 cites W2952973546 @default.
- W2018675265 cites W2953128761 @default.
- W2018675265 cites W4211133984 @default.
- W2018675265 cites W4252215861 @default.
- W2018675265 doi "https://doi.org/10.1039/b311926b" @default.
- W2018675265 hasPublicationYear "2004" @default.
- W2018675265 type Work @default.
- W2018675265 sameAs 2018675265 @default.
- W2018675265 citedByCount "22" @default.
- W2018675265 countsByYear W20186752652013 @default.
- W2018675265 countsByYear W20186752652014 @default.
- W2018675265 countsByYear W20186752652019 @default.
- W2018675265 countsByYear W20186752652020 @default.
- W2018675265 crossrefType "journal-article" @default.
- W2018675265 hasAuthorship W2018675265A5007986015 @default.
- W2018675265 hasAuthorship W2018675265A5019047795 @default.
- W2018675265 hasAuthorship W2018675265A5078141702 @default.
- W2018675265 hasConcept C121332964 @default.
- W2018675265 hasConcept C147597530 @default.
- W2018675265 hasConcept C147789679 @default.
- W2018675265 hasConcept C149635348 @default.
- W2018675265 hasConcept C161790260 @default.
- W2018675265 hasConcept C178790620 @default.
- W2018675265 hasConcept C185592680 @default.
- W2018675265 hasConcept C197129369 @default.
- W2018675265 hasConcept C201194858 @default.
- W2018675265 hasConcept C20803032 @default.
- W2018675265 hasConcept C2779953032 @default.
- W2018675265 hasConcept C41008148 @default.
- W2018675265 hasConcept C58312451 @default.
- W2018675265 hasConcept C59593255 @default.
- W2018675265 hasConcept C66882249 @default.
- W2018675265 hasConcept C71240020 @default.
- W2018675265 hasConcept C97355855 @default.
- W2018675265 hasConcept C97514900 @default.
- W2018675265 hasConceptScore W2018675265C121332964 @default.