Matches in SemOpenAlex for { <https://semopenalex.org/work/W2073045672> ?p ?o ?g. }
- W2073045672 abstract "Using Kohn-Sham (KS) density-functional theory, we have studied the interaction between various polyaromatic hydrocarbon molecules. The systems range from monocyclic benzene up to hexabenzocoronene (hbc). For several conventional exchange-correlation functionals total potential-energy curves of interaction of the π-π stacking hbc dimer are reported. It is found that all pure local density or generalized gradient approximated functionals yield qualitatively incorrect predictions regarding structure and interaction. Inclusion of a nonlocal, atom-centered correction to the KS Hamiltonian enables quantitative predictions. The computed potential-energy surfaces of interaction yield parameters for a coarse-grained potential, which can be employed to study discotic liquid-crystalline mesophases of derived polyaromatic macromolecules." @default.
- W2073045672 created "2016-06-24" @default.
- W2073045672 creator A5088030987 @default.
- W2073045672 creator A5088793872 @default.
- W2073045672 date "2006-02-01" @default.
- W2073045672 modified "2023-09-26" @default.
- W2073045672 title "Coarse-grained interaction potentials for polyaromatic hydrocarbons" @default.
- W2073045672 cites W1551220465 @default.
- W2073045672 cites W1964201673 @default.
- W2073045672 cites W1967332259 @default.
- W2073045672 cites W1972434739 @default.
- W2073045672 cites W1972991320 @default.
- W2073045672 cites W1976863147 @default.
- W2073045672 cites W1980232287 @default.
- W2073045672 cites W1981368803 @default.
- W2073045672 cites W1982952953 @default.
- W2073045672 cites W1984336630 @default.
- W2073045672 cites W1989060947 @default.
- W2073045672 cites W1992691962 @default.
- W2073045672 cites W1993779821 @default.
- W2073045672 cites W1995171892 @default.
- W2073045672 cites W1998524463 @default.
- W2073045672 cites W1998829408 @default.
- W2073045672 cites W2000794848 @default.
- W2073045672 cites W2003193361 @default.
- W2073045672 cites W2003825227 @default.
- W2073045672 cites W2004447198 @default.
- W2073045672 cites W2006934103 @default.
- W2073045672 cites W2008681153 @default.
- W2073045672 cites W2011790328 @default.
- W2073045672 cites W2015886463 @default.
- W2073045672 cites W2019321155 @default.
- W2073045672 cites W2022283048 @default.
- W2073045672 cites W2023271753 @default.
- W2073045672 cites W2023351868 @default.
- W2073045672 cites W2026907619 @default.
- W2073045672 cites W2028772401 @default.
- W2073045672 cites W2030687437 @default.
- W2073045672 cites W2031601897 @default.
- W2073045672 cites W2033423884 @default.
- W2073045672 cites W2034465848 @default.
- W2073045672 cites W2041301916 @default.
- W2073045672 cites W2044682512 @default.
- W2073045672 cites W2051094745 @default.
- W2073045672 cites W2051772228 @default.
- W2073045672 cites W2052512056 @default.
- W2073045672 cites W2052637367 @default.
- W2073045672 cites W2054844200 @default.
- W2073045672 cites W2054910013 @default.
- W2073045672 cites W2056756774 @default.
- W2073045672 cites W2056941140 @default.
- W2073045672 cites W2060491737 @default.
- W2073045672 cites W2060910958 @default.
- W2073045672 cites W2062595802 @default.
- W2073045672 cites W2062596821 @default.
- W2073045672 cites W2071969569 @default.
- W2073045672 cites W2071970683 @default.
- W2073045672 cites W2076094932 @default.
- W2073045672 cites W2077533180 @default.
- W2073045672 cites W2077938539 @default.
- W2073045672 cites W2080710512 @default.
- W2073045672 cites W2081542925 @default.
- W2073045672 cites W2081939952 @default.
- W2073045672 cites W2084029537 @default.
- W2073045672 cites W2085134093 @default.
- W2073045672 cites W2086073370 @default.
- W2073045672 cites W2086957099 @default.
- W2073045672 cites W2098706910 @default.
- W2073045672 cites W2102328840 @default.
- W2073045672 cites W2112853231 @default.
- W2073045672 cites W2129321824 @default.
- W2073045672 cites W2140886907 @default.
- W2073045672 cites W2151571625 @default.
- W2073045672 cites W2160144694 @default.
- W2073045672 cites W2166117776 @default.
- W2073045672 cites W2315307646 @default.
- W2073045672 cites W3004725493 @default.
- W2073045672 cites W3021687877 @default.
- W2073045672 doi "https://doi.org/10.1063/1.2162543" @default.
- W2073045672 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16468869" @default.
- W2073045672 hasPublicationYear "2006" @default.
- W2073045672 type Work @default.
- W2073045672 sameAs 2073045672 @default.
- W2073045672 citedByCount "48" @default.
- W2073045672 countsByYear W20730456722013 @default.
- W2073045672 countsByYear W20730456722014 @default.
- W2073045672 countsByYear W20730456722015 @default.
- W2073045672 countsByYear W20730456722016 @default.
- W2073045672 countsByYear W20730456722017 @default.
- W2073045672 countsByYear W20730456722018 @default.
- W2073045672 countsByYear W20730456722019 @default.
- W2073045672 countsByYear W20730456722020 @default.
- W2073045672 countsByYear W20730456722021 @default.
- W2073045672 countsByYear W20730456722022 @default.
- W2073045672 crossrefType "journal-article" @default.
- W2073045672 hasAuthorship W2073045672A5088030987 @default.
- W2073045672 hasAuthorship W2073045672A5088793872 @default.
- W2073045672 hasBestOaLocation W20730456722 @default.
- W2073045672 hasConcept C121332964 @default.
- W2073045672 hasConcept C126255220 @default.