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QM/MM Excited State Molecular Dynamics and Fluorescence Spectroscopy of BODIPY

✍ Scribed by Briggs, Edward A.; Besley, Nicholas A.; Robinson, David


Book ID
120086577
Publisher
American Chemical Society
Year
2013
Tongue
English
Weight
986 KB
Volume
117
Category
Article
ISSN
1089-5639

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## Abstract A combined __ab initio__ quantum mechanical/molecular mechanical (QM/MM) molecular dynamics simulation has been performed to investigate solvation structure and dynamics of NH in water. The most interesting region, the sphere includes an ammonium ion and its first hydration shell, was t