Matches in SemOpenAlex for { <https://semopenalex.org/work/W3034173880> ?p ?o ?g. }
- W3034173880 endingPage "e1772515" @default.
- W3034173880 startingPage "e1772515" @default.
- W3034173880 abstract "The calculation of hyperfine coupling constants is a challenging task in balancing accuracy and computational effort. While previous work has shown the importance of electron correlation and molecular dynamic contributions, we present a systematic study simultaneously analyzing the influence of both effects on hyperfine coupling constants. To this end, we thoroughly study two organic radicals, namely the dimethylamino radical and ethanal radical cation, proving the need to account for conformational flexibility as well as the large influence of electron correlation. Based on these results, we analyse the effect of electron correlation and dynamic simulations on a set of 12 organic radicals, illustrating that both effects are vital for an accurate in silico description on the same scale. Furthermore, we study the influence of solvation using the efficient nuclei-selected algorithm to obtain hyperfine coupling constants with electron correlation for large systems, indicating the necessity to include explicit solvent molecules. Finally, we introduce a composite approach to incorporate all contributions for hyperfine coupling of radicals in solution at comparatively low computational cost. This is successfully tested on the hydroxylated TEMPO radical in aqueous solution, where we are able to compute a 14N-HFCC of 44.4 MHz compared to the experimentally measured 47.6 MHz." @default.
- W3034173880 created "2020-06-12" @default.
- W3034173880 creator A5013950052 @default.
- W3034173880 creator A5015872488 @default.
- W3034173880 creator A5052014068 @default.
- W3034173880 creator A5062597832 @default.
- W3034173880 date "2020-06-03" @default.
- W3034173880 modified "2023-10-08" @default.
- W3034173880 title "Important components for accurate hyperfine coupling constants: electron correlation, dynamic contributions, and solvation effects" @default.
- W3034173880 cites W1964934031 @default.
- W3034173880 cites W1967788553 @default.
- W3034173880 cites W1968121361 @default.
- W3034173880 cites W1972179432 @default.
- W3034173880 cites W1972486204 @default.
- W3034173880 cites W1974983532 @default.
- W3034173880 cites W1977657377 @default.
- W3034173880 cites W1978020537 @default.
- W3034173880 cites W1979206729 @default.
- W3034173880 cites W1985122440 @default.
- W3034173880 cites W1986026556 @default.
- W3034173880 cites W1988091937 @default.
- W3034173880 cites W1991629057 @default.
- W3034173880 cites W1992264566 @default.
- W3034173880 cites W1994480324 @default.
- W3034173880 cites W1997151511 @default.
- W3034173880 cites W1997233265 @default.
- W3034173880 cites W1998114659 @default.
- W3034173880 cites W1999540891 @default.
- W3034173880 cites W2004306557 @default.
- W3034173880 cites W2004739494 @default.
- W3034173880 cites W2007045536 @default.
- W3034173880 cites W2008478751 @default.
- W3034173880 cites W2008517988 @default.
- W3034173880 cites W2012458244 @default.
- W3034173880 cites W2014348306 @default.
- W3034173880 cites W2015688756 @default.
- W3034173880 cites W2017554118 @default.
- W3034173880 cites W2017894817 @default.
- W3034173880 cites W2018341062 @default.
- W3034173880 cites W2019689069 @default.
- W3034173880 cites W2021639120 @default.
- W3034173880 cites W2028083172 @default.
- W3034173880 cites W2030841140 @default.
- W3034173880 cites W2031488033 @default.
- W3034173880 cites W2035111929 @default.
- W3034173880 cites W2035258754 @default.
- W3034173880 cites W2037210960 @default.
- W3034173880 cites W2038305447 @default.
- W3034173880 cites W2043631126 @default.
- W3034173880 cites W2044237645 @default.
- W3034173880 cites W2044539933 @default.
- W3034173880 cites W2046673098 @default.
- W3034173880 cites W2049475242 @default.
- W3034173880 cites W2051361042 @default.
- W3034173880 cites W2053189962 @default.
- W3034173880 cites W2057477511 @default.
- W3034173880 cites W2062297963 @default.
- W3034173880 cites W2062320396 @default.
- W3034173880 cites W2063512590 @default.
- W3034173880 cites W2066011440 @default.
- W3034173880 cites W2068783998 @default.
- W3034173880 cites W2072914774 @default.
- W3034173880 cites W2077973224 @default.
- W3034173880 cites W2080131977 @default.
- W3034173880 cites W2082037815 @default.
- W3034173880 cites W2082691688 @default.
- W3034173880 cites W2082719796 @default.
- W3034173880 cites W2082943804 @default.
- W3034173880 cites W2086901746 @default.
- W3034173880 cites W2090003440 @default.
- W3034173880 cites W2094259609 @default.
- W3034173880 cites W2094348316 @default.
- W3034173880 cites W2095100262 @default.
- W3034173880 cites W2106140689 @default.
- W3034173880 cites W2109931506 @default.
- W3034173880 cites W2111533830 @default.
- W3034173880 cites W2112793915 @default.
- W3034173880 cites W2117302902 @default.
- W3034173880 cites W2134374565 @default.
- W3034173880 cites W2136366201 @default.
- W3034173880 cites W2147993766 @default.
- W3034173880 cites W2150981663 @default.
- W3034173880 cites W2169376617 @default.
- W3034173880 cites W2169858698 @default.
- W3034173880 cites W2172178569 @default.
- W3034173880 cites W2216223302 @default.
- W3034173880 cites W2314314147 @default.
- W3034173880 cites W2316467556 @default.
- W3034173880 cites W2323178299 @default.
- W3034173880 cites W2325623133 @default.
- W3034173880 cites W2326395847 @default.
- W3034173880 cites W2463145035 @default.
- W3034173880 cites W2468747043 @default.
- W3034173880 cites W2473180568 @default.
- W3034173880 cites W2484373551 @default.
- W3034173880 cites W2715494257 @default.
- W3034173880 cites W2734506569 @default.
- W3034173880 cites W2754303249 @default.