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Ab initio Study of the Excited-State Deactivation Pathways of Protonated Tryptophan and Tyrosine

✍ Scribed by Grégoire, Gilles; Jouvet, Christophe; Dedonder, Claude; Sobolewski, Andrzej L.

Book ID
120314699
Publisher
American Chemical Society
Year
2007
Tongue
English
Weight
414 KB
Volume
129
Category
Article
ISSN
0002-7863

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Ab initio molecular dynamics at the RHFr3-21G level have been ## Ž . performed to study interconversion pathways bond rotation and ring inversion of the protonated ␤-ionone Schiff base. Starting with different stationary points on the Born᎐Oppenheimer potential energy surface, the trajectories ar