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- W2561304328 abstract "In this contribution, we give a perspective on the main challenges in performing theoretical simulations of photoinduced phenomena within DNA and its molecular building blocks. We distinguish the different tasks that should be involved in the simulation of a complete DNA strand subject to UV irradiation: (i) stationary quantum chemical computations; (ii) the explicit description of the initial excitation of DNA with light; (iii) modeling the nonadiabatic excited state dynamics; (iv) simulation of the detected experimental observable; and (v) the subsequent analysis of the respective results. We succinctly describe the methods that are currently employed in each of these steps. While for each of them, there are different approaches with different degrees of accuracy, no feasible method exists to tackle all problems at once. Depending on the technique or combination of several ones, it can be problematic to describe the stacking of nucleobases, bond breaking and formation, quantum interferences and tunneling or even simply to characterize the involved wavefunctions. It is therefore argued that more method development and/or the combination of different techniques are urgently required. It is essential also to exercise these new developments in further studies on DNA and subsystems thereof, ideally comprising simulations of all of the different components that occur in the corresponding experiments." @default.
- W2561304328 created "2017-01-06" @default.
- W2561304328 creator A5008682258 @default.
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- W2561304328 creator A5069215951 @default.
- W2561304328 creator A5074627635 @default.
- W2561304328 date "2016-12-29" @default.
- W2561304328 modified "2023-10-16" @default.
- W2561304328 title "Challenges in Simulating Light-Induced Processes in DNA" @default.
- W2561304328 cites W1534726296 @default.
- W2561304328 cites W1541211828 @default.
- W2561304328 cites W1866990938 @default.
- W2561304328 cites W1893753615 @default.
- W2561304328 cites W1964640306 @default.
- W2561304328 cites W1965288006 @default.
- W2561304328 cites W1966547781 @default.
- W2561304328 cites W1966633283 @default.
- W2561304328 cites W1967737979 @default.
- W2561304328 cites W1968492896 @default.
- W2561304328 cites W1969895225 @default.
- W2561304328 cites W1971392379 @default.
- W2561304328 cites W1973010435 @default.
- W2561304328 cites W1975968626 @default.
- W2561304328 cites W1977144118 @default.
- W2561304328 cites W1979911519 @default.
- W2561304328 cites W1982414593 @default.
- W2561304328 cites W1983814953 @default.
- W2561304328 cites W1985058208 @default.
- W2561304328 cites W1989829556 @default.
- W2561304328 cites W1989854295 @default.
- W2561304328 cites W1992782718 @default.
- W2561304328 cites W1993087034 @default.
- W2561304328 cites W1993362494 @default.
- W2561304328 cites W1998678322 @default.
- W2561304328 cites W1999351161 @default.
- W2561304328 cites W2000086436 @default.
- W2561304328 cites W2002289388 @default.
- W2561304328 cites W2003112431 @default.
- W2561304328 cites W2003197455 @default.
- W2561304328 cites W2004940467 @default.
- W2561304328 cites W2008931657 @default.
- W2561304328 cites W2011717115 @default.
- W2561304328 cites W2012669304 @default.
- W2561304328 cites W2012839646 @default.
- W2561304328 cites W2014690015 @default.
- W2561304328 cites W2015313222 @default.
- W2561304328 cites W2017263291 @default.
- W2561304328 cites W2018552635 @default.
- W2561304328 cites W2021884442 @default.
- W2561304328 cites W2022699704 @default.
- W2561304328 cites W2024118739 @default.
- W2561304328 cites W2024675605 @default.
- W2561304328 cites W2024722188 @default.
- W2561304328 cites W2028054907 @default.
- W2561304328 cites W2029477559 @default.
- W2561304328 cites W2032183039 @default.
- W2561304328 cites W2033262860 @default.
- W2561304328 cites W2034539882 @default.
- W2561304328 cites W2035216229 @default.
- W2561304328 cites W2036804723 @default.
- W2561304328 cites W2037464828 @default.
- W2561304328 cites W2040085604 @default.
- W2561304328 cites W2041266283 @default.
- W2561304328 cites W2042902815 @default.
- W2561304328 cites W2044432075 @default.
- W2561304328 cites W2045538503 @default.
- W2561304328 cites W2046135345 @default.
- W2561304328 cites W2046584404 @default.
- W2561304328 cites W2048234001 @default.
- W2561304328 cites W2052448141 @default.
- W2561304328 cites W2052513034 @default.
- W2561304328 cites W2053242843 @default.
- W2561304328 cites W2053806205 @default.
- W2561304328 cites W2054198704 @default.
- W2561304328 cites W2055517092 @default.
- W2561304328 cites W2055526416 @default.
- W2561304328 cites W2055742292 @default.
- W2561304328 cites W2055795399 @default.
- W2561304328 cites W2056184581 @default.
- W2561304328 cites W2058565544 @default.
- W2561304328 cites W2058970057 @default.
- W2561304328 cites W2063007245 @default.
- W2561304328 cites W2063206669 @default.
- W2561304328 cites W2064571596 @default.
- W2561304328 cites W2064573082 @default.
- W2561304328 cites W2065182712 @default.
- W2561304328 cites W2066064031 @default.
- W2561304328 cites W2066146138 @default.
- W2561304328 cites W2066556212 @default.
- W2561304328 cites W2066755308 @default.
- W2561304328 cites W2066821455 @default.
- W2561304328 cites W2069247084 @default.
- W2561304328 cites W2069861014 @default.
- W2561304328 cites W2070006725 @default.
- W2561304328 cites W2071503267 @default.
- W2561304328 cites W2074718022 @default.
- W2561304328 cites W2076222379 @default.