FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W56317814> ?p ?o ?g. }

• W56317814 endingPage "163" @default.
• W56317814 startingPage "109" @default.
• W56317814 abstract "Reliable quantitative predictions from quantum chemical calculations are a rather recent part of the organo-metallic chemistry scene. The delay, compared to the rate of development in the case of small-to medium-sized organic molecules, was caused largely by the wide variety of valence electronic structures which come into play for transition metal organometallics. Such diversity of hybridization candidates is a challenge to commonly used Density Functional approximations, so it has been somewhat surprising that much of the recent theoretical and computational progress has come from DF calculations. For insight into both the power and limitations of current DF methodology, therefore, we give a descriptive, detailed, but minimally mathematical survey of the ingredients of Hohenberg-Kohn-Sham theory as currently practiced. This overview is followed by a description of the techniques used to build realistic chemistry and physics into the required approximations. After that the origins, properties, and inter-relationships of the more widely used approximations are discussed. In the final section, we give a brief account of the accuracy of current exchange-correlation approximations and of the way in which semi-empirical DF variants are calibrated. A suggestive survey highlights applications to transition metal organometallics, and, as a detailed example, a case study of oxygen transfer reactions by transition metal oxo and peroxo complexes is presented." @default.
• W56317814 created "2016-06-24" @default.
• W56317814 creator A5000930582 @default.
• W56317814 creator A5004605610 @default.
• W56317814 creator A5044086644 @default.
• W56317814 creator A5067224843 @default.
• W56317814 date "1999-01-01" @default.
• W56317814 modified "2023-10-16" @default.
• W56317814 title "A Critical Assessment of Density Functional Theory with Regard to Applications in Organometallic Chemistry" @default.
• W56317814 cites W117131267 @default.
• W56317814 cites W1486313468 @default.
• W56317814 cites W1496067501 @default.
• W56317814 cites W1527463496 @default.
• W56317814 cites W1528818597 @default.
• W56317814 cites W1535858594 @default.
• W56317814 cites W1547606796 @default.
• W56317814 cites W1556987346 @default.
• W56317814 cites W1557339197 @default.
• W56317814 cites W1592269725 @default.
• W56317814 cites W1606536087 @default.
• W56317814 cites W1606734551 @default.
• W56317814 cites W1665690208 @default.
• W56317814 cites W1840376913 @default.
• W56317814 cites W1964567591 @default.
• W56317814 cites W1965207880 @default.
• W56317814 cites W1965690040 @default.
• W56317814 cites W1966182479 @default.
• W56317814 cites W1966792574 @default.
• W56317814 cites W1967657047 @default.
• W56317814 cites W1969152076 @default.
• W56317814 cites W1970549136 @default.
• W56317814 cites W1971671866 @default.
• W56317814 cites W1976627253 @default.
• W56317814 cites W1976863147 @default.
• W56317814 cites W1978843729 @default.
• W56317814 cites W1980992633 @default.
• W56317814 cites W1981079715 @default.
• W56317814 cites W1981368803 @default.
• W56317814 cites W1981458170 @default.
• W56317814 cites W1981745234 @default.
• W56317814 cites W1981863899 @default.
• W56317814 cites W1981872991 @default.
• W56317814 cites W1982356449 @default.
• W56317814 cites W1983852130 @default.
• W56317814 cites W1984806160 @default.
• W56317814 cites W1985580316 @default.
• W56317814 cites W1986090490 @default.
• W56317814 cites W1989890074 @default.
• W56317814 cites W1990799991 @default.
• W56317814 cites W1992460374 @default.
• W56317814 cites W1992691962 @default.
• W56317814 cites W1992869712 @default.
• W56317814 cites W1993774897 @default.
• W56317814 cites W1995056521 @default.
• W56317814 cites W1995080413 @default.
• W56317814 cites W1996186302 @default.
• W56317814 cites W1996455423 @default.
• W56317814 cites W1996748975 @default.
• W56317814 cites W1999264193 @default.
• W56317814 cites W2003174580 @default.
• W56317814 cites W2005156316 @default.
• W56317814 cites W2005727660 @default.
• W56317814 cites W2005877813 @default.
• W56317814 cites W200615860 @default.
• W56317814 cites W2006718195 @default.
• W56317814 cites W2006806329 @default.
• W56317814 cites W2007805650 @default.
• W56317814 cites W2008041424 @default.
• W56317814 cites W2009049692 @default.
• W56317814 cites W2010111918 @default.
• W56317814 cites W2012982996 @default.
• W56317814 cites W2014209007 @default.
• W56317814 cites W2015413507 @default.
• W56317814 cites W2015723183 @default.
• W56317814 cites W2021757296 @default.
• W56317814 cites W2022804778 @default.
• W56317814 cites W2023271753 @default.
• W56317814 cites W2024447680 @default.
• W56317814 cites W2025052165 @default.
• W56317814 cites W2025514912 @default.
• W56317814 cites W2026907619 @default.
• W56317814 cites W2027963106 @default.
• W56317814 cites W2030687437 @default.
• W56317814 cites W2030976617 @default.
• W56317814 cites W2031856796 @default.
• W56317814 cites W2038166012 @default.
• W56317814 cites W2038227806 @default.
• W56317814 cites W2038533471 @default.
• W56317814 cites W2039114332 @default.
• W56317814 cites W2042535830 @default.
• W56317814 cites W2042829847 @default.
• W56317814 cites W2043254020 @default.
• W56317814 cites W2043309377 @default.
• W56317814 cites W2045006138 @default.
• W56317814 cites W2045165302 @default.
• W56317814 cites W2046097560 @default.
• W56317814 cites W2047524879 @default.
• W56317814 cites W2049038414 @default.

• next