Matches in SemOpenAlex for { <https://semopenalex.org/work/W2072337850> ?p ?o ?g. }
- W2072337850 endingPage "124" @default.
- W2072337850 startingPage "97" @default.
- W2072337850 abstract "In this work, a survey is given on the definition of electron spin as a local property in nonrelativistic and relativistic quantum chemistry and in wave-function- and density-based theories. In particular, the transition from four-component theory to the two- and one-component Douglas-Kroll-Hess framework with respect to the electronic density is considered. Local spin is an important concept in chemistry comparable to the partial charge concept. It is often applied in transition metal chemistry and especially needed for the description and understanding of the electronic structure of spin-spin interactions in polynuclear clusters. The relevance of spin contamination and the effect of the approximate nature of contemporary density functionals is discussed in the light of results obtained for dinuclear manganese and rhenium model clusters." @default.
- W2072337850 created "2016-06-24" @default.
- W2072337850 creator A5084771027 @default.
- W2072337850 date "2007-01-01" @default.
- W2072337850 modified "2023-09-25" @default.
- W2072337850 title "On the definition of local spin in relativistic and nonrelativistic quantum chemistry" @default.
- W2072337850 cites W1545715709 @default.
- W2072337850 cites W1593284678 @default.
- W2072337850 cites W1602639107 @default.
- W2072337850 cites W1840376913 @default.
- W2072337850 cites W1908170464 @default.
- W2072337850 cites W1964125117 @default.
- W2072337850 cites W1965184748 @default.
- W2072337850 cites W1965272987 @default.
- W2072337850 cites W1965366440 @default.
- W2072337850 cites W1967448921 @default.
- W2072337850 cites W1975524998 @default.
- W2072337850 cites W1977462511 @default.
- W2072337850 cites W1979617332 @default.
- W2072337850 cites W1981079715 @default.
- W2072337850 cites W1982747947 @default.
- W2072337850 cites W1992364852 @default.
- W2072337850 cites W1992424978 @default.
- W2072337850 cites W1995992242 @default.
- W2072337850 cites W1996357883 @default.
- W2072337850 cites W1997041494 @default.
- W2072337850 cites W1998732907 @default.
- W2072337850 cites W1999061036 @default.
- W2072337850 cites W1999981636 @default.
- W2072337850 cites W2004546742 @default.
- W2072337850 cites W2006300082 @default.
- W2072337850 cites W2007830631 @default.
- W2072337850 cites W2007833519 @default.
- W2072337850 cites W2009867601 @default.
- W2072337850 cites W2012279747 @default.
- W2072337850 cites W2015723183 @default.
- W2072337850 cites W2017344081 @default.
- W2072337850 cites W2017504957 @default.
- W2072337850 cites W2024970531 @default.
- W2072337850 cites W2030998293 @default.
- W2072337850 cites W2031878800 @default.
- W2072337850 cites W2036090188 @default.
- W2072337850 cites W2036524141 @default.
- W2072337850 cites W2037497571 @default.
- W2072337850 cites W2039824802 @default.
- W2072337850 cites W2041041109 @default.
- W2072337850 cites W2042518942 @default.
- W2072337850 cites W2043738901 @default.
- W2072337850 cites W2045952721 @default.
- W2072337850 cites W2047296082 @default.
- W2072337850 cites W2047543662 @default.
- W2072337850 cites W2048451151 @default.
- W2072337850 cites W2052312990 @default.
- W2072337850 cites W2053219580 @default.
- W2072337850 cites W2057767191 @default.
- W2072337850 cites W2058544091 @default.
- W2072337850 cites W2061865785 @default.
- W2072337850 cites W2067664829 @default.
- W2072337850 cites W2073956744 @default.
- W2072337850 cites W2075332017 @default.
- W2072337850 cites W2076346814 @default.
- W2072337850 cites W2079751966 @default.
- W2072337850 cites W2080254914 @default.
- W2072337850 cites W2081656971 @default.
- W2072337850 cites W2083228438 @default.
- W2072337850 cites W2083635765 @default.
- W2072337850 cites W2095374362 @default.
- W2072337850 cites W2097206279 @default.
- W2072337850 cites W2105975750 @default.
- W2072337850 cites W2107054201 @default.
- W2072337850 cites W2108333486 @default.
- W2072337850 cites W2113387506 @default.
- W2072337850 cites W2124405934 @default.
- W2072337850 cites W2125790166 @default.
- W2072337850 cites W2127058321 @default.
- W2072337850 cites W2132168234 @default.
- W2072337850 cites W2135261637 @default.
- W2072337850 cites W2137193450 @default.
- W2072337850 cites W2139664529 @default.
- W2072337850 cites W2143409652 @default.
- W2072337850 cites W2143532958 @default.
- W2072337850 cites W2143981217 @default.
- W2072337850 cites W2146773730 @default.
- W2072337850 cites W2148284063 @default.
- W2072337850 cites W2150431390 @default.
- W2072337850 cites W2155038486 @default.
- W2072337850 cites W2156350478 @default.
- W2072337850 cites W2162559310 @default.
- W2072337850 cites W2166198169 @default.
- W2072337850 cites W2230728100 @default.
- W2072337850 cites W4211186737 @default.
- W2072337850 cites W4214529200 @default.
- W2072337850 cites W4231455356 @default.
- W2072337850 cites W4233627471 @default.
- W2072337850 cites W4235120456 @default.
- W2072337850 cites W4237379548 @default.
- W2072337850 cites W4239801919 @default.
- W2072337850 cites W52486769 @default.