2018 News


 [2018/12/03]

 

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!
 
[2018/11/30]
 
 
 
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!
 
[2018/11/23]
 
 
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!
 
[2018/05/29]
 
 
 
Congratulations to Wenqiang Li and Tianqi Zhao !
 
Congratulations to Wenqiang Li and Tianqi Zhao for completing their PhD Dissertation Defense !
 
 [2018/04/29]
 
 
 
The Second International Symposium on Molecular Design of Opto-Electronic Materials has been held successfully !
 
 
 

 [2018/3/27]
 
 
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!
 
 

2017 News


[2017/10/13]
 
 
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.!
 
 

[2017/08/31]
 
 
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.!
 
 

[2017/08/31]
 
 
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!
 
 

[2017/07/25]
 
 
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!
 
 

[2017/07/01]
 
 
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!
 
 

[2017/05/20]
 
 
Congratulations to Wen Shi and Changli Cheng !
 
Congratulations to Wen Shi and Changli Cheng for completing their PhD Dissertation Defense !
 

[2017/05/06]
 
 
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!
 
 

[2017/04/27]
 
 
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!
 
 

[2017/04/17]
 
 
The First International Symposium on Molecular Design of Opto-Electronic Materials was held successfully !
 
 
 

[2017/04/02]
 
 
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!
 
 

[2017/02/16]
 
 
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!
 
 

[2017/02/16]
 
 
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!
 
 

2016 News


[2016/11/24]
 
 
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 !
 

 


[2016/10/13]
 
 
Congratulations to Dr. Huili Ma and Dr. Qian Peng for their paper related to room temperature phosphorescence has  been Highlighted by C&EN!
 

 


[2016/09/06]
 
 
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。
 

 


[2016/09/06]
 
 
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 !
 

 


[2016/08/26]
 

 
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 ! 
 

[2016/07/16]
 
 
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 !
 

 


[2016/06/22]
 
 
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" ! 
 

 


[2016/06/21]
 
 
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 !
 

 


[2016/06/21]
 
 
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 !
 

 


[2016/05/26]
 
 
Congratulations to Zhiying Ma !
 
Congratulations to Zhiying Ma for her completed the PhD Dissertation Defense and got the PhD degree ! 
 

 


[2016/05/26]
 
 
Congratulations to Tian Zhang !
 
Congratulations to Tian Zhang for her completed the PhD Dissertation Defense and got the PhD degree ! 
 

 


[2016/05/16]
 
 
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 !
 

 


[2016/04/29]
 
 
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 ! 
 

[2016/04/02]
 
 
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 !
 

 


[2016/02/23]
 
 
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 ! 
 

2015 News


[2015/10/08]
 
 
Congratulations to Yuqian Jiang for her new paper published in Nanoscale Horizons !
 
Congratulations to Yuqian Jiang for her new paper on carrier mobility of organic semiconductors has been published in Nanoscale Horizons ! 
 

[2015/10/07]
 
 
Congratulations to Wen Shi for his new article published in Journal of the American Chemical Society !
 
Congratulations to Wen Shi for his new article on organic thermoelectric materials has been published in Journal of the American Chemical Society ! 
 

[2015/06/18]
 
 
The 15th International Congress of Quantum Chemistry in Tsinghua University is considered the best yet (enter for detail)!
 
 

 


[2015/06/09]
 
 
Congratulations to Di Fan for her new story published in The Journal of Physical Chemistry A !
 
Congratulations to Di Fan for her new article on the optical spectra and excited-state decay with the solvent effects has been published in the journal of physical chemistry A !
 

 


[2015/05/27]
 
 
Congratulations to Yuqian Jiang !
 
Congratulations to Yuqian Jiang for her completed the PhD Dissertation Defense and got the PhD degree ! 
 

 


[2015/05/18]
 
Congratulations to Tian Zhang for being awarded with a prize for best oral presentation at the 2nd international symposium on aggregation induced emission!

 


[2015/03/03]
 
 
Congratulations to Yujun Xie and Qian Peng for Their new story published in Chemistry - An Asian Journal ! 
 
Congratulations to Yujun Xie and Qian Peng for Their new article on aggragation induced emission has been published in Chemistry - An Asian Journal !
 

 


[2015/02/16]
 
 
Congratulations to Tian Zhang for her new story published in The Journal of Physical Chemistry C !
 
Congratulations to Tian Zhang for her new article on aggragation induced emission has been published in the journal of physical chemistry C !
 

 


[2015/01/29]
 
 
Congratulations to Dr. Zhou for his new article published in Scientific Reports !
 
Congratulations to Dr.Zhou for his new paper onpotential thermoelectric materials has been published in Scientific Reports !
 

 


[2015/01/14]
 
 
Congratulations to Dr. Geng for her new paper published in Advanced Materials !
 
Congratulations to Dr.Geng for her new paper on the Charge Transport and Polarities in Organic Donor–Acceptor Mixed-Stack Crystals has been published in Advanced Materials !
 

 


2014 News


[2014/12/12]
 
 
Congratulations to Prof. Shuai and Dr. Xi for their new review paper published in Wiley Interdisciplinary Reviews !
 
Congratulations to Prof. Shuai and Dr. Xi for their new review paper on Electronic properties and charge carrier mobilities of graphynes and graphdiynes has been published in Wiley Interdsicplinary Reviews: Computational Molecular Science !
 

 


[2014/10/22]
 
 
Congratulations to Yuqian Jiang for her new paper published in Physical Chemistry Chemical Physics !
 
Congratulations to Yuqian Jiang for her new paper on Negative isotope effect for charge transport has been published in Physical Chemistry Chemical Physics ! 
 

[2014/09/14]
 
 
Congratulations to Xiaoyan Zheng for her paper has been selected as Frontispiece in Advanced Functional Materials !
 
Congratulations to Xiaoyan Zheng for her paper on lattice strain-controlled charge transport in organic semiconductors has been selected as Frontispiece in Advanced Functional Materials ! 
 

[2014/08/13]
 
 
Congratulations to Jinyang Xi for his new paper published in The Journal of Chemical Physics !
 
Congratulations to Jinyang Xi for his new paper on electron-phonon couplings and carrier mobility in graphynes has been published in The Journal of Chemical Physics ! 
 

[2014/07/01]
 
 
Congratulations to Prof. Peng on winning the Chinese Chemical Society Tang Au-Chin Award on Theoretical Chemistry !
 
 

[2014/06/23]
 
 
Congratulations to Xiaoyan Zheng for her new article published in Advanced Functional Materials !
 
Congratulations to Xiaoyan Zheng for her new article on lattice strain-controlled charge transport in organic semiconductors has been published in advanced functional materials ! 
 

[2014/06/13]
 
 
Congratulations to Yuqian Jiang for her new article published in The Journal of Physical Chemistry Letters !
 
Congratulations to Yuqian Jiang for her new article on  Isotope Effects on charge transport in organic semiconductors has been published in the journal of physical chemistry letters ! 
 

[2014/06/13]
 
 
Congratulations to Tian Zhang for her new story published in The Journal of Physical Chemistry A !
 
Congratulations to Tian Zhang for her new article on aggragation induced emission has been published in the journal of physical chemistry A ! 
 

[2014/05/22]
 
 
Congratulations to Xing Gao, Jinyang Xi and Xiaoyan Zheng !
 
Congratulations to Xing Gao, Jinyang Xi and Xiaoyan Zheng for their completed the PhD Dissertation Defense and got the PhD degree ! 
 
 

 


[2014/05/11]
 
 
Congratulations to Prof. Shuai and Prof. Wang for their new review paper published in Accounts of Chemical research !
 
Congratulations to Prof. Shuai and Prof. Wang for their review on computational evaluation of optoelectronic properties has been published in Accounts of Chemical research ! 
 

 


[2014/05/11]
 
 
Congratulations to Xing Gao for his new paper published in The Journal of Physical Chemistry C !
 
Congratulations to Xing Gao for his new paper on nonadiabatic molecular dynamics modeling has been published in The Journal of physical Chemistry C ! 
 

[2014/04/25]
 
 
Congratulations to Wen Shi for his new article published in Chemistry of Materials !
 
Congratulations to Wen Shi for his new article on organic thermoelectric materials has been published in Chemistry of Materials ! 
 

[2014/04/23]
 
 
Congratulations to Prof. Shuai and Dr. Geng for their new review paper published in Chemical Society Reviews!
 
Congratulations to Prof. Shuai and Dr. Geng for their review on charge mobility in organic semiconductors has been published in Chemical Society Reviews ! 
 

[2014/04/05]
 
 
Congratulations to Prof. Shuai and Dr. Peng for their new review paper published in Physics Reports!
 
Congratulations to Prof. Shuai and Dr. Peng for their review on excited states structure and process of organic light-emitting diodes has been published in Physics Reports ! 
 

[2014/03/31]

 
The 2nd International Symposium of Theoretical Chemistry Center Tsinghua University, Quantum Chemistry for Extended Systems, was held successfully !
 

[2014/03/10]

Congratulations to Tian Zhang for her article published in Phil. Trans. R. Soc. A !
 

Congratulations to Tian Zhang for her work related to the interface electronic structures of reversible double-docking self-assembled monolayers on an Au(111) surface has been published!

Read the paper...


[2014/01/24]

Congratulations to Qunyan Wu and Tian Zhang for their article published in Phys. Chem. Chem. Phys !
 

Congratulations to Qunyan Wu and Tian Zhang for their work on the aggragation induced blue-shifted emission has been published!

Read the paper...


[2014/01/20]

Congratulations to Yuqian Jiang for her article published in Acta Chimica Sinica as a Cover Paper !
 

Congratulations to Yuqian Jiang for her work related to Spectral Signature of Intrachain and Interchain Polarons in Donor-Acceptor Copolymers has been published!

Read the paper...


2013 News


[2013/12/26]

Congratulations to Jinyang Xi's letter has been published in J.Phys.Chem.Let. !
 
Jinyang Xi's work on the electronic properties of two-dimensional transition metal dichalcogenide Alloys has been published in the Journal of Physical Chemistry Letters.
 
Read the paper...

[2013/07/10]

Prof. Zhigang Shuai is elected to the Royal Academy of Belgium !
 

Prof. Zhigang Shuai attended the reception ceremony of new Academicians of the Royal Academy of Belgium in June.

Read more...


[2013/05/18]

Congratulations to Xiaoyan Zheng's article has been published in J. Phys. Chem. A !
 
Congratulations to Ms Xiaoyan Zheng for her article on the simulation of anion recognition in supramolecular chemistry has been published in J. Phys. Chem. A.
 
Read the paper...

[2013/04/21]

Congratulations to Jianming Chen's letter has been published in J.Phys.Chem.Let. !
 
Jianming Chen's work on the theoretical prediction of graphyne's mobilities has been published in the Journal of Physical Chemistry Letters.
 
Read the paper...

[2013/03/18]

Congratulations to Xiaoyan Zheng on the new publication in Nanoscale !
 
Xiaoyan Zheng's article on CG-MD of the supramolecular self-assembly and disassembly has just been published as advance article in Nanoscale.
 

2012 News


[2012/11/29]

Congratulations to Dr Dong Wang for the new cover article !
 
Dr Dong Wang's perspective review on organic thermoelectric modeling has been published as the cover story in the latest issue of Physical Chemistry Chemical Physics.
 
Read the paper...
Get the paper...

[2012/07/10]

Congratulations to Prof. Zhigang Shuai for receiving the 2012 AkzoNoble Chemical Sciences Award !
 
AkzoNobel Chemical Science Awards are granted to distinguished scientists and engineers who have made significant contributions in the chemical and materials sciences.
 
Read more...

[2012/01/06]

Prof. Lin-Wang Wang
Prof. Lin-Wang Wang visited our group.
 
Professor Lin-Wang Wang, from Lawrence Berkeley National Laboratory, was invited to our group to give us a lecture on the electronic structures calculation on polymeric materials and nanostuctures.
 

[2012/01/05]

Prof. Lin-Wang Wang
Prof. Fan Wang visited our group.
 
Professor Fan Wang, from Sichuan University, was invited to our group to give us a keynote lecture on TDDFT calculation on evaluating spin-orbit coupling
 

2011 News


[2011/11/22]

Dr Hua Geng
Congratulations to Hua Geng !
 
Ms Hua Geng completed her PhD Dissertation Defense and got the PhD degree.
 

[2011/11/14]

Dr Qian Peng
Dr Peng recieved the Outstanding Lecturer Prize in ICTCLS'11 !
 
For she gave an excellent invited lecture on the spectrum calculation for organic light-emitting materials.
 

[2011/10/28]

Prof. Zhigang Shuai
Prof. Zhigang Shuai become a member of the Academy of Europe !
 
Congratulations to Zhigang Shuai for being elected into the Academy of Europe for his significant contribution on the theoretical methodological development of conjugated organic/polymeric optoelectronic materials.
 

[2011/05/01]

Prof. Zhigang Shuai
The 1st Theoretical Workshop of Advanced Organic Optoelectric Functional Materials was held in Beijing !
 
We held a workshop for the students and previous members in this research group to discuss the recent work.