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Molecular dynamics simulations of hydrogen-bond dynamics and far-infrared spectra of hydration water
[会议论文] 作者：Yunzhi Li,Guobing Zhou,Zhen Yang,
来源：第十二届全国量子化学会议 年份：2014
Recently,the mixed monolayer-protected Au nanoparticles(MPANs)have received much attention due to their potential applications in biosensing,catalysis,drug delivery,and molecular recognition,since mor...
Theoretical prediction of low-lying structures of [CH3NH3NO3]n (n = 1-20) protic ionic liquid cluste
[会议论文] 作者：Hao Lin,Yunzhi Li,Zhen Yang,
来源：第十二届全国量子化学会议 年份：2014
The low-lying structures of [CH3NH3NO3]n protic ionic liquid clusters up to 20 ion-pairs have been explored by the combination of empirical OPLS-AA force field and high-level M06-2X functional.First,a...
Understanding the hydrogen bonds in protic ionic liquids and their correlations with the relevant st
[会议论文] 作者：Guobing Zhou,Yunzhi Li,Zhen Yang,
来源：第十二届全国量子化学会议 年份：2014
In this work,a series of molecular dynamics simulations have been carried out to investigate the structure and dynamics properties of protic ionic liquid(IL)ethylammonium nitrate(EAN)at various temper...
Molecular-LevelInsights intoSize-DependentStabilization Mechanism of Au Nanoparticles in Ionic Liqui
[会议论文] 作者：Fangjia Fu,Yunzhi Li,YipingHuang,Zhen Yang,
来源：2015中国化工学会学术年会 年份：2015
Here we report a series of classical molecular dynamics simulations for icosahedral Au nanoparticles with four different sizes in 1-Butyl-3-methylimidazolium tetrafluoroborate([C4mim][BF4])ionic liqui...
[会议论文] 作者：Yunzhi Li,Guoqiang Wang,Wei Li,Yue Wang,Shuhua Li,
来源：第十三届全国量子化学会议 年份：2017
An efficient quantum mechanical/molecular mechanics(QM/MM)approach is developed for investigating polymorphism-dependent emission properties of molecular crystals....
Benchmark relative energies for large water clusters with the generalized energy-based fragmentation
[会议论文] 作者：Dandan Yuan,Yunzhi Li,Zhigang Ni,Peter Pulay,Wei Li,Shuhua Li,
来源：第十三届全国量子化学会议 年份：2017
The generalized energy-based fragmentation(GEBF)method has been applied to investigate relative energies of large water clusters(H2O)n(n=32,64)with the coupled-cluster singles and doubles with noniter...
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