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Non-adiabatic dynamics of ring opening in cyclohexa-1,3-diene described by an ensemble density-functional theory method |
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| Authors: | Michael Filatov Seung Kyu Min Kwang S Kim |
| Institution: | 1. Department of Chemistry, School of Natural Sciences, Ulsan National Institute of Science and Technology (UNIST), Ulsan, Koreamike.filatov@gmail.com;3. Department of Chemistry, School of Natural Sciences, Ulsan National Institute of Science and Technology (UNIST), Ulsan, Korea |
| Abstract: | |
| Keywords: | Non-adiabatic molecular dynamics decoherence-induced surface hopping ensemble density-functional theory conical intersections photochemical ring opening |