Surface Hopping Excited-State Dynamics simulations of an achiral molecular motor

来源 :2016年理论与高性能计算化学国际会议(International Conference on Theoretical | 被引量 : 0次 | 上传用户:jxj860205
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  We have employed an on-the-fly surface-hopping dynamics at the semi-empirical OM2/MRCI level to simulate photoisomerization of a symmetric(achiral)light-driven molecular motor.This designed achiral molecular motor containing a pseudo-asymmetric carbon atom has been proved can be successful perform the unidirectional rotary motion in a symmetric system.
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