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- W2088318216 endingPage "165" @default.
- W2088318216 startingPage "146" @default.
- W2088318216 abstract "Abstract Recent developments in computational chemistry offer an attractive opportunity to design new photosensitizers with suitable properties. A number of theoretical techniques can be exercised to tune the optical and electrochemical properties required to optimize the efficiency of solar energy conversion schemes. In this contribution, it is illustrated how computational chemistry hand-in-hand with experimental results can aid the design of photosensitizers. To this aim, computational methods with emphasis on recent developments in density functional theory (DFT), as the “work horse” of computational coordination chemistry, are reviewed in the light of explaining how ground and excited properties can be related to different physical observables relevant to design photosensitizers with particular properties. A case study based on a family of [Ru(dqp)2]2+ complexes is used in a tutorial fashion to exemplify the different properties that can be obtained from theory, including nuclear geometries, electronic transitions and mechanistic aspects of photodeactivation, in order to optimize directional charge transfer in photosensitizers." @default.
- W2088318216 created "2016-06-24" @default.
- W2088318216 creator A5008682258 @default.
- W2088318216 creator A5011254322 @default.
- W2088318216 creator A5043525096 @default.
- W2088318216 date "2015-12-01" @default.
- W2088318216 modified "2023-09-26" @default.
- W2088318216 title "Using computational chemistry to design Ru photosensitizers with directional charge transfer" @default.
- W2088318216 cites W111207664 @default.
- W2088318216 cites W135214341 @default.
- W2088318216 cites W1484918060 @default.
- W2088318216 cites W1499094942 @default.
- W2088318216 cites W1531577878 @default.
- W2088318216 cites W1614843501 @default.
- W2088318216 cites W1677218236 @default.
- W2088318216 cites W1966182479 @default.
- W2088318216 cites W1968392598 @default.
- W2088318216 cites W1970393749 @default.
- W2088318216 cites W1970955985 @default.
- W2088318216 cites W1971113415 @default.
- W2088318216 cites W1971848159 @default.
- W2088318216 cites W1971989435 @default.
- W2088318216 cites W1972715338 @default.
- W2088318216 cites W1973146379 @default.
- W2088318216 cites W1973531385 @default.
- W2088318216 cites W1974481418 @default.
- W2088318216 cites W1974601195 @default.
- W2088318216 cites W1975515814 @default.
- W2088318216 cites W1975728991 @default.
- W2088318216 cites W1975755749 @default.
- W2088318216 cites W1976376961 @default.
- W2088318216 cites W1977892176 @default.
- W2088318216 cites W1978608443 @default.
- W2088318216 cites W1979636423 @default.
- W2088318216 cites W1980197072 @default.
- W2088318216 cites W1981368803 @default.
- W2088318216 cites W1982270885 @default.
- W2088318216 cites W1984347677 @default.
- W2088318216 cites W1987620130 @default.
- W2088318216 cites W1988091937 @default.
- W2088318216 cites W1989834263 @default.
- W2088318216 cites W1989854295 @default.
- W2088318216 cites W1990496513 @default.
- W2088318216 cites W1990576527 @default.
- W2088318216 cites W1991740738 @default.
- W2088318216 cites W1992185348 @default.
- W2088318216 cites W1992252181 @default.
- W2088318216 cites W1993354792 @default.
- W2088318216 cites W1993383767 @default.
- W2088318216 cites W1993550046 @default.
- W2088318216 cites W1993569566 @default.
- W2088318216 cites W1993720892 @default.
- W2088318216 cites W1994063627 @default.
- W2088318216 cites W1994240164 @default.
- W2088318216 cites W1995166983 @default.
- W2088318216 cites W1995399971 @default.
- W2088318216 cites W1995497075 @default.
- W2088318216 cites W1995977395 @default.
- W2088318216 cites W1996941025 @default.
- W2088318216 cites W1997041494 @default.
- W2088318216 cites W1997060636 @default.
- W2088318216 cites W1998732907 @default.
- W2088318216 cites W1999087697 @default.
- W2088318216 cites W2001177502 @default.
- W2088318216 cites W2001332613 @default.
- W2088318216 cites W2001424661 @default.
- W2088318216 cites W2001769142 @default.
- W2088318216 cites W2002299165 @default.
- W2088318216 cites W2003197455 @default.
- W2088318216 cites W2003914646 @default.
- W2088318216 cites W2005351547 @default.
- W2088318216 cites W2005746565 @default.
- W2088318216 cites W2008423326 @default.
- W2088318216 cites W2009415341 @default.
- W2088318216 cites W2010363805 @default.
- W2088318216 cites W2010651235 @default.
- W2088318216 cites W2011103263 @default.
- W2088318216 cites W2013673362 @default.
- W2088318216 cites W2014251764 @default.
- W2088318216 cites W2015723183 @default.
- W2088318216 cites W2017344081 @default.
- W2088318216 cites W2017908410 @default.
- W2088318216 cites W2019543737 @default.
- W2088318216 cites W2021535801 @default.
- W2088318216 cites W2021770275 @default.
- W2088318216 cites W2023071471 @default.
- W2088318216 cites W2023271753 @default.
- W2088318216 cites W2024035443 @default.
- W2088318216 cites W2025289542 @default.
- W2088318216 cites W2025574498 @default.
- W2088318216 cites W2028974637 @default.
- W2088318216 cites W2029751902 @default.
- W2088318216 cites W2030276983 @default.
- W2088318216 cites W2030687437 @default.
- W2088318216 cites W2032471301 @default.
- W2088318216 cites W2033979606 @default.
- W2088318216 cites W2034596911 @default.
- W2088318216 cites W2036623111 @default.