Nonadiabatic dynamics of cycloparaphenylenes with TD-DFTB surface hopping

© 2017 American Chemical Society. We implemented a version of the decoherence-corrected fewest switches surface hopping based on linear-response time-dependent density functional tight binding (TD-DFTB), enhanced by transition density analysis. The method has been tested for the gas-phase relaxation...

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Bibliographic Details
Main Authors: Ljiljana Stojanovic, Saadullah G. Aziz, Rifaat H. Hilal, Felix Plasser, Thomas A. Niehaus, Mario Barbatti
Format: Default Article
Published: 2017
Subjects:
Other chemical sciences not elsewhere classified
Software engineering not elsewhere classified
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Chemical Sciences not elsewhere classified
Computer Software
Online Access:https://hdl.handle.net/2134/32237
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https://hdl.handle.net/2134/32237

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