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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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