期刊
CHEMPHYSCHEM
卷 6, 期 9, 页码 1943-1947出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.200400529
关键词
density functional calculations; isomerization; molecular dynamics; molecular rotor; photoreactions
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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