Matches in SemOpenAlex for { <https://semopenalex.org/work/W1972996968> ?p ?o ?g. }
- W1972996968 endingPage "1290" @default.
- W1972996968 startingPage "1283" @default.
- W1972996968 abstract "A classical molecular mechanics force field, able to simulate coordination polymers (CP) based on ruthenium carboxylates (Ru2(O2CReq)4Lax) (eq = equatorial group containing aliphatic chains, Lax= axial ligand), has been developed. New parameters extracted from experimental data and quantum calculations on short aliphatic chains model systems were included in the generalized AMBER force field. The proposed parametrization was evaluated using model systems with known structure, containing either short or long aliphatic chains; experimental results were reproduced satisfactorily. This modified force field, although in a preliminary stage, could then be applied to long chain liquid crystalline compounds. The resulting atomistic simulations allowed assessing the relative influence of the factors determining the CP conformation, determinant for the physical properties of these materials. © 2013 Wiley Periodicals, Inc." @default.
- W1972996968 created "2016-06-24" @default.
- W1972996968 creator A5024684755 @default.
- W1972996968 creator A5027179747 @default.
- W1972996968 creator A5048973716 @default.
- W1972996968 date "2013-02-22" @default.
- W1972996968 modified "2023-10-02" @default.
- W1972996968 title "Simulation of mesogenic diruthenium tetracarboxylates: Development of a force field for coordination polymers of the MMX type" @default.
- W1972996968 cites W1672708903 @default.
- W1972996968 cites W1966182479 @default.
- W1972996968 cites W1978292815 @default.
- W1972996968 cites W1980075189 @default.
- W1972996968 cites W1980707808 @default.
- W1972996968 cites W1982356449 @default.
- W1972996968 cites W1982742013 @default.
- W1972996968 cites W1985583109 @default.
- W1972996968 cites W1986320347 @default.
- W1972996968 cites W1989753444 @default.
- W1972996968 cites W1993266194 @default.
- W1972996968 cites W1993609611 @default.
- W1972996968 cites W1994716993 @default.
- W1972996968 cites W1994847204 @default.
- W1972996968 cites W1997568944 @default.
- W1972996968 cites W2000729197 @default.
- W1972996968 cites W2010076108 @default.
- W1972996968 cites W2023271753 @default.
- W1972996968 cites W2030082962 @default.
- W1972996968 cites W2030687437 @default.
- W1972996968 cites W2036703687 @default.
- W1972996968 cites W2042624032 @default.
- W1972996968 cites W2044490585 @default.
- W1972996968 cites W2049185039 @default.
- W1972996968 cites W2054407852 @default.
- W1972996968 cites W2056288382 @default.
- W1972996968 cites W2058676905 @default.
- W1972996968 cites W2060136609 @default.
- W1972996968 cites W2061722482 @default.
- W1972996968 cites W2068101359 @default.
- W1972996968 cites W2068617439 @default.
- W1972996968 cites W2069026884 @default.
- W1972996968 cites W2076442433 @default.
- W1972996968 cites W2088536937 @default.
- W1972996968 cites W2092011256 @default.
- W1972996968 cites W2112154906 @default.
- W1972996968 cites W2123076230 @default.
- W1972996968 cites W2168374742 @default.
- W1972996968 cites W2320178475 @default.
- W1972996968 cites W2322449025 @default.
- W1972996968 cites W2324093219 @default.
- W1972996968 cites W3138050252 @default.
- W1972996968 cites W4211125362 @default.
- W1972996968 cites W4211250918 @default.
- W1972996968 cites W4247009066 @default.
- W1972996968 doi "https://doi.org/10.1002/jcc.23254" @default.
- W1972996968 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/23436725" @default.
- W1972996968 hasPublicationYear "2013" @default.
- W1972996968 type Work @default.
- W1972996968 sameAs 1972996968 @default.
- W1972996968 citedByCount "1" @default.
- W1972996968 countsByYear W19729969682013 @default.
- W1972996968 crossrefType "journal-article" @default.
- W1972996968 hasAuthorship W1972996968A5024684755 @default.
- W1972996968 hasAuthorship W1972996968A5027179747 @default.
- W1972996968 hasAuthorship W1972996968A5048973716 @default.
- W1972996968 hasBestOaLocation W19729969681 @default.
- W1972996968 hasConcept C10803110 @default.
- W1972996968 hasConcept C111919701 @default.
- W1972996968 hasConcept C116569031 @default.
- W1972996968 hasConcept C121332964 @default.
- W1972996968 hasConcept C147597530 @default.
- W1972996968 hasConcept C159467904 @default.
- W1972996968 hasConcept C170493617 @default.
- W1972996968 hasConcept C178017875 @default.
- W1972996968 hasConcept C178790620 @default.
- W1972996968 hasConcept C185592680 @default.
- W1972996968 hasConcept C192562407 @default.
- W1972996968 hasConcept C202444582 @default.
- W1972996968 hasConcept C202887219 @default.
- W1972996968 hasConcept C25057246 @default.
- W1972996968 hasConcept C2994273327 @default.
- W1972996968 hasConcept C33923547 @default.
- W1972996968 hasConcept C41008148 @default.
- W1972996968 hasConcept C521977710 @default.
- W1972996968 hasConcept C55493867 @default.
- W1972996968 hasConcept C59593255 @default.
- W1972996968 hasConcept C62520636 @default.
- W1972996968 hasConcept C74902906 @default.
- W1972996968 hasConcept C85918911 @default.
- W1972996968 hasConcept C9652623 @default.
- W1972996968 hasConcept C97355855 @default.
- W1972996968 hasConceptScore W1972996968C10803110 @default.
- W1972996968 hasConceptScore W1972996968C111919701 @default.
- W1972996968 hasConceptScore W1972996968C116569031 @default.
- W1972996968 hasConceptScore W1972996968C121332964 @default.
- W1972996968 hasConceptScore W1972996968C147597530 @default.
- W1972996968 hasConceptScore W1972996968C159467904 @default.
- W1972996968 hasConceptScore W1972996968C170493617 @default.
- W1972996968 hasConceptScore W1972996968C178017875 @default.