Journal
CHEMPHYSCHEM
Volume 6, Issue 9, Pages 1943-1947Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.200400529
Keywords
density functional calculations; isomerization; molecular dynamics; molecular rotor; photoreactions
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We present a first-principles molecular dynamics study of the excited-state motion in a molecule that has recently been proven to exhibit light-driven unidirectional rotation. The simulations show that the directed motion is due to the complex excited-state dynamics on ultrashort timescales in the chiral system.
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