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 67) |
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.
2019 News
[2019/02/10] |
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. |
[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... |
2018 News
[2018/12/03]
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Congratulations to Jahanzeb Khan for his new article has been published in Journal of Computational Chemistry!
Congratulations to Jahanzeb Khan for his new article on the dynamic control of structural phase transitions in low-dimensional materials has been published in the Journal of Computational Chemistry!
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[2018/11/30]
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Congratulations to Yajing Sun for her new article has been published in Nanoscale!
Congratulations to Yajing Sun for her new article on the dynamic control of structural phase transitions in low-dimensional materials has been published in Nanoscale!
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[2018/11/23]
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Congratulations to Yuqian Jiang for her new article has been published in the Journal of Physical Chemistry C!
Congratulations to Yuqian Jiang for her new article on excitation energy transport in organic materials has been published in the Journal of Physical Chemistry C!
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[2018/05/29]
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Congratulations to Wenqiang Li and Tianqi Zhao !
Congratulations to Wenqiang Li and Tianqi Zhao for completing their PhD Dissertation Defense !
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[2018/04/29]
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The Second International Symposium on Molecular Design of Opto-Electronic Materials has been held successfully !
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[2018/3/27]
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Congratulations to Xu Zhang for his new article has been published in the Journal of Physical Chemistry C!
Congratulations to Xu Zhang for his new article on phosphorescent OLED efficiency has been published in the Journal of Physical Chemistry C!
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2017 News
[2017/10/13]
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Congratulations to Yuma Nakamura for his new article has been published in Advanced Electronic Materials!
Congratulations to Yuma Nakamura for his new article on intrinsic charge transport in stanene has been published in Adv. Electron. Mater.!
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[2017/08/31]
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Congratulations to Wen Shi for his new article has been published in Advanced Functional Materials!
Congratulations to Wen Shi for his new article on thermoelectric efficiency in chain-oriented conducting polymers has been published in Adv. Funct. Mater.!
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[2017/08/31]
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Congratulations to Yajing Sun for her new article has been published in Journal of Physcial Chemistry C!
Congratulations to Yajing Sun for her new article on puckered arsenene as a promising room-temperature thermoelectric material has been published in J. Phys. Chem. C!
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[2017/07/25]
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Congratulations to Tianqi Zhao and Yajing Sun for their new article has been published in Chemistry of Materials!
Congratulations to Tianqi Zhao and Yajing Sun for their new article on GeAs2 two-dimensional semiconductor has been published in Chemistry of Materials!
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[2017/07/01]
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Congratulations to Qian Peng for her new article has been published in Journal of Physical Chemistry C!
Congratulations to Qian Peng for her new article on conversion and decay processes of excited triplet and singlet states has been published in Journal of Physical Chemistry C!
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[2017/05/20]
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Congratulations to Wen Shi and Changli Cheng !
Congratulations to Wen Shi and Changli Cheng for completing their PhD Dissertation Defense !
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[2017/05/06]
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Congratulations to Jiajun Ren for his new article has been published in the Journal of Physical Chemistry Letters!
Congratulations to Jiajun Ren for his new article on singlet fission been published in the Journal of Physical Chemistry Letters!
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[2017/04/27]
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Congratulations to Wenqiang Li and Lili Zhu for their new article has been published in Chemical Physics Letters!
Congratulations to Wenqiang Li and Lili Zhu for their new article on excitonic coupling effecthas been published in Chemical Physics Letters!
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[2017/04/17]
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The First International Symposium on Molecular Design of Opto-Electronic Materials was held successfully !
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[2017/04/02]
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Congratulations to Changli Cheng for his new article has been selected as back cover for Journal of Material Chemistry C!
Congratulations to Changli Cheng for his new article on super-exchange in D-A polymers has been selected as back cover of Journal of Material Chemistry C!
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[2017/02/16]
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Congratulations to Jianfeng Chen for his new article has been published in Science China Chemistry !
Congratulations to Jianfeng Chen for his new article on strain induced polymorphism and band structure modulation has been published in Science China Chemistry!
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[2017/02/16]
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Congratulations to Wenqiang Li for his new article has been published in Chemistry of Materials !
Congratulations to Wenqiang Li for his new article on optical spectra of 6T nanoparticles has been published in Chemistry of Materials!
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2016 News
[2016/11/24]
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Congratulations to Wenqiang Li for his new article has been published in Acta Chimica Sinica !
Congratulations to Wenqiang Li for his new article on vibrationally resolved optical spectra in organic molecular aggregates has been published in Acta Chimica Sinica !
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[2016/10/13]
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Congratulations to Dr. Huili Ma and Dr. Qian Peng for their paper related to room temperature phosphorescence has been Highlighted by C&EN!
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[2016/09/06]
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Congratulations to Yajing Sun for her new paper published in The Journal of Physical Chemistry C !
Congratulations to Yajing Sun for her new paper on transition metal dichalcogenides has been published in The Journal of Physical Chemistry C !
Brief Introduction by the author in Chinese :
单层过渡金属硫族化合物(TMDs)电子能带结构表现出不同于其体块结构的得直接带隙的特点,本文通过第一性原理计算的方法揭示直接带隙转变不仅仅发生在单层:转变点的出现是旋轨耦合效应和层间相互作用相竞争的结果。若材料的旋轨耦合作用强,这种转变可发生在2层,甚至3层。
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[2016/09/06]
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Congratulations to Jiajun Ren for his new article has been published in Journal of Chemical Theory and Computation !
Congratulations to Jiajun Ren for his new article on density matrix renormalization group theory has been published in Journal of Chemical Theory and Computation !
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[2016/08/26]
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Congratulations to Xiaoyan Zheng for her paper has been selected as the cover of Nanoscale !
Congratulations to Xiaoyan Zheng for her new paper on aggragation induced emission has been selected as the cover of Nanoscale !
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[2016/07/16]
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Congratulations to Huili Ma for his new paper published in The Journal of Physical Chemistry Letters !
Congratulations to Huili Ma for his new paper on room temperature phosphorescence has been published in The Journal of Physical Chemistry Letters !
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[2016/06/22]
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Prof. Anna Painelli visited our group !
Prof. Anna Painelli (University of Parma, Italy) visited our group and gave a fantastic lecture titled "Combining intra- and intermolecular charge-transfer: a new strategy towards molecular ferromagnets and multiferroics" !
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[2016/06/21]
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Congratulations to Dr. Qian Peng for her new article published in Journal of Materials Chemistry C !
Congratulations to Qian Peng for her new article on blue organometallic phosphors has been published in Journal of Materials Chemistry C !
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[2016/06/21]
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Congratulations to Dr. Xiaoyan Zheng for her new story published in NanoScale !
Congratulations to Dr. Xiaoyan Zheng for her new article on aggragation induced emission has been published in NanoScale !
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[2016/05/26]
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Congratulations to Zhiying Ma !
Congratulations to Zhiying Ma for her completed the PhD Dissertation Defense and got the PhD degree !
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[2016/05/26]
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Congratulations to Tian Zhang !
Congratulations to Tian Zhang for her completed the PhD Dissertation Defense and got the PhD degree !
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[2016/05/16]
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Congratulations to Tian Zhang for her new story published in Chemical Science !
Congratulations to Tian Zhang for her new article on aggragation induced emission has been published in Chemical Science !
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[2016/04/29]
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Congratulations to Yuqian Jiang for her paper has been selected as the back cover of the inaugural issue of Nanoscale Horizons !
Congratulations to Yuqian Jiang for her new paper on carrier mobility of organic semiconductors has been selected as the cover of Nanoscale Horizons !
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[2016/04/02]
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Congratulations to Zhiying Ma for her new story published in Journal of Materials Chemistry C !
Congratulations to Zhiying Ma for her new article on charge transport has been published in Journal of Materials Chemistry C !
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[2016/02/23]
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Congratulations to Gang Zhou for his new article published in Physical Chemistry Chemical Physics and selected as cover !
Congratulations to Gang Zhou for his new article on thermoelectric materials has been published in Physical Chemistry Chemical Physics and selected as cover !
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