Welcome to Zhigang Shuai Group !
Zhigang Shuai 帅志刚
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Office: S511, Meng Min Wei SciTech Building (蒙民伟科技大楼南楼511) Department of Chemistry Tel:+86-10-62797689 Researcher ID:H-5576-2011(H-index 73) |
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Honours and Awards
Journal Editorials
Services
Recent Selected papers
Please visit the web page Publications for the full list. |
Developing and applying new theoretical and computational methods
to study optoelectronic functional materials
The research in the Shuai Group involves theoretical and computational studies of phenomena in organic and polymeric functional materials.
A primary goal is to develop and apply new computational methods to explain and predict the opto-electronic functions of organic functional materials. For instance, we are interested in the charge/thermoelectric transports in organic semiconductors and carbon nano-ribbon and sheets, electronic excited state decay processes relevant to organic light-emitting quantum efficiency and spectrum, charge and exciton dynamics in polymer photovoltaics, thermoelectric figure of merits, nonlinear optical responses and multiphoton absorption, supramolecular self-assembly and disassembly.
These also include methods for correlated electron such as quantum chemistry density matrix renormalization group and equation of motion coupled cluster theory, both at semiempirical levels.
2020 News
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[2020/4/30]
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Congratulations to Tong Jiang for his new paper has been published in J. Phys. Chem. Lett.! Congratulations to Tong Jiang for his new paper on Finite Temperature Dynamical Density Matrix Renormalization Group for Spectroscopy in Frequency Domain has been published in J. Phys. Chem. Lett. |
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[2020/4/21]
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Congratulations to Yajing Sun for his new paper has been published in ChemPhysChem! Congratulations to Yajing Sun for his new paper on Computational Study on the Charge Transport and Optical Spectra of Anthracene Derivatives in Aggregates has been published in ChemPhysChem. |
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[2020/1/15]
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Congratulations to Weitang Li for his new paper has been published in J. Chem. Phys.! Congratulations to Weitang Li for his new paper on Numerical assessment for accuracy and GPU acceleration of TD-DMRG time evolution schemes has been published in Inorg. Chem. |
2019 News
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[2019/12/3]
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Congratulations to Shiyun Lin for his new paper has been published in Inorg. Chem.! Congratulations to Shiyun Lin for his new paper on Strong Solid-State Fluorescence Induced by Restriction of the Coordinate Bond Bending in Two-Coordinate Copper(I)–Carbene Complexes has been published in Inorg. Chem.
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[2019/12/3]
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Congratulations to Huili Ma for his new paper has been published in Journal of Physical Chemistry Letters! Congratulations to Huili Ma for his new paper on Hydrogen Bonding-Induced Morphology Dependence of Long-Lived Organic Room-Temperature Phosphorescence has been published in Journal of Physical Chemistry Letters. |
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[2019/09/01]
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Welcome Dr Xingliang Peng, Dr Qi Ou, Dr Yu Wang, Mr Hengrui Yang and Mr Yufei Ge to join the Shuaigroup!
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[2019/05/29]
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Congratulations to Zhen Wang !
Congratulations to Zhen Wang for completing his PhD Dissertation Defense !
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[2019/05/29]
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Congratulations to Jahanzeb Khan !
Congratulations to Jahanzeb Khan for completing his PhD Dissertation Defense !
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[2019/05/29]
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Congratulations to Yajing Sun !
Congratulations to Yajing Sun for completing her PhD Dissertation Defense !
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[2019/05/29]
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Congratulations to Jiajun Ren !
Congratulations to Jiajun Ren for completing his PhD Dissertation Defense !
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[2019/05/20]
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Congratulations to Yunpeng Liu for his new paper has been published in Journal of Physical Chemistry Letters! Congratulations to Yunpeng Liu for his new paper on boosting the Seebeck coefficient for organic coordination polymers has been published in Journal of Physical Chemistry Letters. |
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[2019/05/18]
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Congratulations to Yajing Sun for her new paper has been published in Journal of Physical Chemistry C! Congratulations to Yajing Sun for her new paper on the role of phonon–electron coupling in reducing lattice thermal conductivity has been published in Journal of Physical Chemistry C. |
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[2019/05/18]
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Congratulations to Wen Shi for his new paper has been published in Advanced Electronic Materials! Congratulations to Wen Shi for his new paper on high-performance thermoelectric materials has been published in Advanced Electronic Materials.
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[2019/03/29]
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Congratulations to Yuqian Jiang for her new paper has been published in Journal of Chemical Theory Computation! Congratulations to Yuqian Jiang for her new paper on the charge transport in organic semiconductors has been published in Journal of Chemical Theory Computation. |
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[2019/02/10]
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Congratulations to Tian Zhang for her new paper has been published in Journal of Materials Chemistry C! Congratulations to Tian Zhang for her new paper on organic mechano-responsive luminescent materials has been published in Journal of Materials Chemistry C. |
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[2019/01/18]
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课题组在有机室温磷光材料理论设计方面取得重要进展 由于纯有机分子的旋轨耦合比较弱，长期以来有机材料室温下没有磷光。最近，一系列实验发现在固相下纯有机化合物也会表现出高效室温磷光，但其发光效率和寿命不可兼得。在帅志刚和彭谦的指导下，博士后马会利等人提出了一对分子描述符来分别表征磷光效率和寿命。由羰基和π-共轭片段组成的典型RTP体系，其激发态可以视为n→π*跃迁和π→π*跃迁两组分的组合。他们基于光物理原理，特别是El-Sayed规则，引入了一对分子描述符 (γ, β), 其数值的大小与固相下单/三线激发态的(n, π*)和(π, π*)跃迁成分有关。结合量子力学/分子力学（QM/MM）方法，他们揭示了分子描述符 (γ, β) 与磷光效率和寿命以及旋轨耦合之间的关系。他们提出，大的γ和β值有利于有机材料中强的、长寿命的RTP。该研究以题为“Efficient and Long-lived Room Temperature Organic Phosphorescence: Theoretical Descriptors for Molecular Designs”发表于Journal of the American Chemical Society，2019，141，1010-1015。 Read more... |
