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Probing Photo-triggered Helix-Coil transition for a peptide by QM/MM non-adiabatic Dynamics Simulati
[会议论文] 作者：Shuhua Xia,Wei-Hai Fang,
来源：第十二届全国量子化学会议 年份：2014
Azobenzene derivatives have been widely used as a photoactive unit to trigger chemical and physical changes in biological systems and functional materials.In this presentation,we employ the hybrid qua...
[会议论文] 作者：Lihong Liu,Shuhua Xia,Wei-Hai Fang,
来源：第十二届全国量子化学会议 年份：2014
In this article,structures and energies of cyclopropenone in the low-lying electronic states have been determined by the CASSCF and MS-CASPT2 calculations with different basis sets.Two minimum-energy...
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