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Site inhomogeneous electronic polarizations of charge carries at pentacene crystal plane--A polariza
[会议论文] 作者：Shiwei Yin,
来源：第十三届全国量子化学会议 年份：2017
Ultraviolet Photoelectron Spectroscopy(UPS)is widely used experimental tools to determine the electronic polarization of organic solids by measuring the dif...
Site inhomogeneous electronic polarizations of charge carries at pentacene crystal plane--A polariza
[会议论文] 作者：Shiwei Yin,
来源：第十三届全国量子化学会议 年份：2017
Ultraviolet Photoelectron Spectroscopy(UPS)is widely used experimental tools to determine the electronic polarization of organic solids by measuring the difference of the ionization potentials between...
The performance of density functional theory(DFT)on intermolecular interaction of nitrogen heterocyc
[会议论文] 作者：Tingting Guo,Shiwei Yin?,
来源：第十三届全国量子化学会议 年份：2017
One area of particular importance research in many areas of chemistry and biology science is the study of intermolecular non-covalent interactions.Density functional theory(DFT)methods have been prove...
Effective polarization energy of the naphthalene molecular crystal: A study by the polarizable force
[会议论文] 作者：Tao Xu,Shiwei Yin,
来源：第十二届全国量子化学会议 年份：2014
Apparent polarization energy of the localized charge in organic solid consists of electronic polarization energy,permanent electrostatic interactions and inter/intra molecular relaxation energies.The...
Effects of Global Orbital Cutoff Values and Numerical Basis sets on Accuracies of Theoretical Atomiz
[会议论文] 作者：Yanjiao Luo,Shiwei Yin,
来源：第十二届全国量子化学会议 年份：2014
Global orbital cutoff values and numerical basis sets are generally employed to facilitate the self-consistence field convergence in theoretical computations.The selection of right global orbital cuto...
Theoretical investigation on charge-transport properties of benzo[1,2-b:4,5-b]bis[b]benzochalcogenop
[会议论文] 作者：Caibin Zhao,Wenliang Wang,Shiwei Yin,
来源：第十二届全国量子化学会议 年份：2014
In this paper,density functional theory(DFT)calculations coupled with the incoherent charge hopping model were employed to investigate the charge-transport parameters of benzo[1,2-b: 4,5-b]bis[b]benzo...
[会议论文] 作者：Lanlan Li,Yongmei Yang,Jiayu Yang,Shiwei Yin,
来源：第十一届全国量子化学会议 年份：2011
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Evaluation of Electronic Polarization energy in Oligoacene Molecular Crystals Using solvated supermo
[会议论文] 作者：Tao Xu,Wenliang Wang,Shiwei Yin,Yun Wang,
来源：第十三届全国量子化学会议 年份：2017
The solvated supermolecular approach,i.e.,block-localized wavefunction coupled with polarizable continuum model(BLW/PCM),is proposed to calculate molecular ionization potential(IP),electron affinity(E...
How to control the binding energy of the charge-transfer states at the acene/C60 interfaces:a view f
[会议论文] 作者：Xinbo Yang,Yujuan Dong,Wenliang Wan,Shiwei Yin,
来源：第十三届全国量子化学会议 年份：2017
The binding energy of charge-transfer(CT)state at the pi-conjugated donor-acceptor(DA)interaction plays a key role in controlling the efficient of exciton dissociation to form free mobile charge carri...
[会议论文] 作者：Shan Zhang,Haiyang Cheng,Sheng Mo,Shiwei Yin,Zunting Zhang,Tao Wang,
来源：中国化学会第十三届全国物理有机化学学术会议 年份：2019
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