FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2324680941> ?p ?o ?g. }

• W2324680941 endingPage "3732" @default.
• W2324680941 startingPage "3725" @default.
• W2324680941 abstract "A detailed description of the local solvation structure and mobility of hydroxyl radicals (OH*) in aqueous solution near ambient conditions is provided by Car-Parrinello molecular dynamics simulations. Here, we demonstrate that for HCTH/120 and BLYP functionals, smaller systems (i.e., 31·H2O-OH*) are contaminated by system size effects, being biased for the presence of a three-electron two-centered hemibond structure between the oxygen atoms of a water molecule and the radical. Radial and spatial distribution functions of relatively large 63·H2O-OH* systems reveal the existence of a 4-fold coordinated inactive OH* structure with three H-bond donating neighbors and a strongly coordinated H-bond accepting neighbor. The local hydration structure around the radical exhibits more H-bond ordering than has been predicted by recent simulations employing classical force fields. Local structural fluctuations can end with spontaneous H-transfer reactions from the nearest H-bond donor water molecule, facilitated by the formation of an active OH* state, resembling the proton transfer mechanism of hydrated OH(-) (i.e., slight polarization of the (H3O2)* complex). A comparison of the free energy barriers for the H-transfer reaction obtained by both DFT functionals and for both system sizes is also provided, demonstrating that this can be a very rapid process in water." @default.
• W2324680941 created "2016-06-24" @default.
• W2324680941 creator A5012465055 @default.
• W2324680941 creator A5038669552 @default.
• W2324680941 date "2011-10-18" @default.
• W2324680941 modified "2023-10-16" @default.
• W2324680941 title "Insights into the Solvation and Mobility of the Hydroxyl Radical in Aqueous Solution" @default.
• W2324680941 cites W1507310544 @default.
• W2324680941 cites W1678696964 @default.
• W2324680941 cites W1968169141 @default.
• W2324680941 cites W1972911192 @default.
• W2324680941 cites W1973531034 @default.
• W2324680941 cites W1985108437 @default.
• W2324680941 cites W1986826567 @default.
• W2324680941 cites W1987017694 @default.
• W2324680941 cites W1987378642 @default.
• W2324680941 cites W1989060947 @default.
• W2324680941 cites W1993404718 @default.
• W2324680941 cites W1996760881 @default.
• W2324680941 cites W2003076908 @default.
• W2324680941 cites W2003271076 @default.
• W2324680941 cites W2007922449 @default.
• W2324680941 cites W2018338925 @default.
• W2324680941 cites W2019266755 @default.
• W2324680941 cites W2023271753 @default.
• W2324680941 cites W2023434655 @default.
• W2324680941 cites W2029667189 @default.
• W2324680941 cites W2030822605 @default.
• W2324680941 cites W2032202148 @default.
• W2324680941 cites W2035654940 @default.
• W2324680941 cites W2043005047 @default.
• W2324680941 cites W2043355323 @default.
• W2324680941 cites W2044451995 @default.
• W2324680941 cites W2045596260 @default.
• W2324680941 cites W2046001409 @default.
• W2324680941 cites W2049775789 @default.
• W2324680941 cites W2051346692 @default.
• W2324680941 cites W2053947166 @default.
• W2324680941 cites W2059838064 @default.
• W2324680941 cites W2065032647 @default.
• W2324680941 cites W2066005503 @default.
• W2324680941 cites W2069892119 @default.
• W2324680941 cites W2071774366 @default.
• W2324680941 cites W2083308932 @default.
• W2324680941 cites W2084825573 @default.
• W2324680941 cites W2084921800 @default.
• W2324680941 cites W2086634221 @default.
• W2324680941 cites W2086957099 @default.
• W2324680941 cites W2088902741 @default.
• W2324680941 cites W2103462068 @default.
• W2324680941 cites W2104058071 @default.
• W2324680941 cites W2120561812 @default.
• W2324680941 cites W2124787419 @default.
• W2324680941 cites W2153104305 @default.
• W2324680941 cites W2163876156 @default.
• W2324680941 cites W2323719102 @default.
• W2324680941 cites W2464123472 @default.
• W2324680941 cites W4254269439 @default.
• W2324680941 doi "https://doi.org/10.1021/ct200418e" @default.
• W2324680941 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26598267" @default.
• W2324680941 hasPublicationYear "2011" @default.
• W2324680941 type Work @default.
• W2324680941 sameAs 2324680941 @default.
• W2324680941 citedByCount "27" @default.
• W2324680941 countsByYear W23246809412012 @default.
• W2324680941 countsByYear W23246809412013 @default.
• W2324680941 countsByYear W23246809412014 @default.
• W2324680941 countsByYear W23246809412015 @default.
• W2324680941 countsByYear W23246809412016 @default.
• W2324680941 countsByYear W23246809412017 @default.
• W2324680941 countsByYear W23246809412019 @default.
• W2324680941 countsByYear W23246809412020 @default.
• W2324680941 countsByYear W23246809412021 @default.
• W2324680941 countsByYear W23246809412022 @default.
• W2324680941 countsByYear W23246809412023 @default.
• W2324680941 crossrefType "journal-article" @default.
• W2324680941 hasAuthorship W2324680941A5012465055 @default.
• W2324680941 hasAuthorship W2324680941A5038669552 @default.
• W2324680941 hasConcept C112887158 @default.
• W2324680941 hasConcept C121332964 @default.
• W2324680941 hasConcept C123669783 @default.
• W2324680941 hasConcept C139066938 @default.
• W2324680941 hasConcept C147597530 @default.
• W2324680941 hasConcept C147789679 @default.
• W2324680941 hasConcept C148093993 @default.
• W2324680941 hasConcept C159467904 @default.
• W2324680941 hasConcept C178790620 @default.
• W2324680941 hasConcept C184651966 @default.
• W2324680941 hasConcept C185592680 @default.
• W2324680941 hasConcept C2776778087 @default.
• W2324680941 hasConcept C32909587 @default.
• W2324680941 hasConcept C54516573 @default.
• W2324680941 hasConcept C59593255 @default.
• W2324680941 hasConcept C62520636 @default.
• W2324680941 hasConcept C75473681 @default.
• W2324680941 hasConceptScore W2324680941C112887158 @default.
• W2324680941 hasConceptScore W2324680941C121332964 @default.
• W2324680941 hasConceptScore W2324680941C123669783 @default.

• next