Linjun Wang Theoretical Chemistry Group

Introduction
Welcome to the Wang Research Group!

We are a group of theoretical chemists interested in the development of nonadiabatic dynamics, mixed quantum-classical dynamics, diabatization, global optimization, and machine learning methods, the related softwares, and simulation of charge and exciton dynamics in functional materials (e.g., quantum dots).


News

2026/05 Congratulations to Zhecun on the work of the DA-MCE method for nonadiabatic scattering dynamics by JCP! Good job!

2026/05 Congratulations to Liping on the work of the FGO-3body method for global optimization by JCTC! Good job!

2026/03 Congratulations to Tenghui on the work of ligand exchange on semiconductor nanocrystals by ACS Nano! Good job!

2026/02 Congratulations to Jiawei and Zihan on the work of paradoxical suppression of exciton diffusion by Precision Chemistry! Good job!

2026/02 Congratulations to Tenghui on the work of hot electron relaxation in n-doped quantum dots by ACS Nano! Good job!

2026/01 Congratulations to Yijin on the work of Zinc Oxide Nanocrystals by JACS! Good job!

2026/01 Congratulations to Cancan on the work of machine learning decoherence time by CiCC! Good job!


2025/11 Congratulations to Zhecun on the work of MCE-HEOM by JCP! Good job!

2025/5 Congratulations to Liping on the work of global optimization of the challenging fullerene molecular clusters by JPCL! Good job!

2025/5 Congratulations to Bichuan and Jiawei on the work of large-scale nonadiabatic dynamics simulation based on machine learning Hamiltonian and force field accepted by JCTC! Good job!

2025/4 Congratulations to Yicheng on the review of machine learning methods for the electronic Hamiltonian accepted by Sci. Sin. Chem.! Good job!

2025/4 Congratulations to Rixin and Zhecun on the work of coupled-trajectory surface hopping with sign consistency accepted by JCP! Good job!

2025/3 Congratulations to Jiawei on the work of SPADE software accepted by JCTC! Good job!

2024/10 Congratulations to Zhaoyong on the work about quasi-diabatization in a limited configuration space accepted by JPCL! Good job!

2024/09 Congratulations to Tinglong's collaborated work with Prof. Li's group about triangular prismatic cages accepted by Org. Lett.! Good job!

2024/09 Congratulations to Haibing on the work about the force field of quantum dots accepted by Nano Research! Good job!

2024/08 Congratulations to Guijie and Zhecun on the work about multiconfigurational surface hopping accepted by JCTC! Good job!

2024/07 Congratulations on Tinglong's collaborative work with Prof. Li's group about unlikely occurring quadrangular tubes accepted by Angew. Chem. Int. Ed.! Good job!

2024/06 Congratulations to Lei's work about detailed complementary consistency accepted by JPCL! Good job!

2024/05 Congratulations to Haibing and Yao on completing their dissertation defense and obtaining their PhD degree! Good luck!

2024/05 Congratulations on Xin's collaborative work with Prof. Pan's group about Li-ion batteries accepted by JACS Au! Good job!

2024/03 Congratulations on Guijie's collaborative work with Prof. Kong's group about ion dynamics accepted by ACS Nano! Good job!

2024/03 Congratulations on Xin and Guijie’s work about auxiliary wave packets accepted by JPCL! Good job!

2024/03 Congratulations on Jiabo and Zhecun’s work about consistent construction of density matrix accepted by JCTC! Good job!

2024/01 Congratulations on Tinglong's collaborative work with Prof. Li's group about homochiral tetrahedral cages accepted by Angew. Chem. Int. Ed.! Good job!


2023/12 Congratulations to Cancan on completing her dissertation defense and obtaining her PhD degree! Good luck!

2023/10 Congratulations on Guijie’s work about auxiliary wave packets accepted by JPCL! Good job!

2023/09 Welcome Rixin and Tinglong to join our group! Welcome!

2023/08 Congratulations on Cancan’s work about decoherence time formulas accepted by JPCL! Good job!

2023/08 Congratulations on Zhaoyong's collaborative work with Prof. Li's group about covalent cages accepted by Nat. Commun.! Good job!

2023/06 Congratulations to Yao on completing her dissertation defense and obtaining her BS degree! Good luck!

2023/06 Congratulations to Zedong on completing his dissertation defense and obtaining his PhD degree! Good luck!

2023/06 Congratulations on Haiwei’s work about global optimization accepted by JPCL! Good job!

2023/05 Congratulations on Zirui and Jiawei’s work about charge transport in molecularcrystals accepted by JPCM (invited paper)! Good job!

2023/05 Congratulations on Yao’s work about importance sampling accepted by JPCC (invited paper)! Good job!

2023/05 Congratulations on Tenghui's collaborative work with Prof. Peng's group about nanocrystals accepted by JACS! Good job!


2022/12 Congratulations on Guijie’s work about mixed quantum-classical dynamics accepted by JCP (featured article)! Good job!

2022/10 Welcome Yao to join our group! Welcome!

2022/09 Welcome Lei, Yicheng, Zirui, and Zixi to join our group! Welcome!

2022/07 Congratulations on Xin’s work about interpretation of adiabatic and diabaticpopulations accepted by CJCP (invited paper)! Good job!

2022/06 Congratulations to Jing and Jiabo on completing their dissertation defense andobtaining their PhD degree! Good luck!

2022/06 Congratulations on Zhaoyong's collaborative work with Prof. Li's group about trefoil knot accepted by Nat. Commun. (editors' highlight)! Good job!

2022/05 Congratulations on Yao's collaborative work with Prof. Jin's group about quantum-dot LEDs accepted by Nat. Photonics (highly cited paper)! Good job!

2022/04 Congratulations on Jing’s work about the multilayer subspace surface hopping method accepted by JCTC! Good job!

2022/03 Congratulations on Bing and Jiabo’s work about the mixed BCMF method accepted by JCP! Good job!

2022/02 Congratulations on Bichaun's collaborative work with Prof. Zhu's group about WSe2 bilayers accepted by Nano Res.! Good job!

2022/01 Congratulations on Zedong and Jiawei’s work about all-atom nonadiabatic dynamics simulation accepted by ACS AMI (invited paper)! Good job!


2021/12 Congratulations to Dr. Wang being awarded the “Chinese Chemical Society Tang Ao-Chin Youth Award on Theoretical Chemistry”! Good job!

2021/12 Congratulations to Xin on completing her dissertation defense and obtaining her PhD degree! Good luck!

2021/12 Congratulations on Xin’s work about machine learning approach to calculate electronic couplings accepted by JPCL! Goodjob!

2021/09 Welcome Zhecun and Tenghui to join our group! Welcome!

2021/06 Congratulations to Bing and Haiwei on completing their dissertation defense and obtaining their MS degree! Good luck!

2021/06 Congratulations on Cancan’s work about branching and phase corrected surface hopping in multilevel systems accepted by JCP! Goodjob!

2021/06 Congratulations on Haibing's collaborative work with Prof. Peng's group about CdS nanoplatelets accepted by Nano Lett.! Good job!


2020/11 Congratulations on Bingyang’s work on new energy-based decoherence correction accepted by CJCP (featured article)! Good job!

2020/09 Congratulations on Jiabo’s work about the branching corrected mean field method accepted by JPCL! Good job!

2020/09 Welcome Guijie, Bichuan and Xin to join our group! Welcome!

2020/09 Congratulations to Bingyang on completing his dissertation defense and obtaining his MS degree! Good luck!

2020/07 Congratulations on Jing’s work about the design rules to maximize charge-carrier mobility accepted by JPCL! Good job!

2020/06 Congratulations to Rui and Zongwei on completing their dissertation defense and obtaining their BS degree! Good luck!


2019/12 Congratulations to Prof. Wang being funded with the “Excellent Youth Science Fund” project by NSFC! Good job!

2019/12 Congratulations on Kailiang’s work about the unbiased fuzzy global optimization accepted by JCP (editor's pick)! Good job!

2019/09 Congratulations on Haibing's collaborative work with Prof. Peng's group about CdSe Nanocrystals accepted by JACS! Good job!

2019/10 Welcome Rui and Zongwei to join our group! Welcome!

2019/09 Welcome Jiawei and Yao to join our group! Welcome!

2019/09 Congratulations to Kailiang on completing his dissertation defense and obtaining his MS degree! Good luck!

2019/07 Congratulations on Jing’s review about surface hopping methods for nonadiabatic dynamics in extended systems accepted by WIREs Comput. Mol. Sci.! Good job!

2019/06 Congratulations to Chaoqun and Kai on completing their dissertation defense and obtaining their BS degree! Good luck!

2019/04 Congratulations on Jiabo’s work about the branching corrected surface hopping accepted by JCP! Good job!

2019/02 Congratulations on Cancan's collaborative work with Prof. Zhu's group about molecular aggregation accepted by PNAS! Good job!

2019/01 Congratulations on Jing’s work about subspace surface hopping   accepted by JPCL! Good job!


2018/12 Congratulations on Yifan’s work about semiclassical Moyal dynamics accepted by JCP! Good job!

2018/09 Welcome Zedong, Cancan, Zhaoyong, Bing, and Haiwei to join our group! Welcome!

2018/07 Congratulations on Jing’s work about crossing corrected surface hopping accepted by JPCL! Good job!

2018/06 Congratulations to Xuechen and Yifan on completing their dissertation defense and obtaining their BS degree! Good luck!

2018/03 Congratulations on Xin’s work about efficient solution to trivial crossing problem accepted by JCP! Good job!


2017/09 Welcome Jing, Jiabo, Haibing, and Bingyang to join our group! Welcome!

2017/06 Congratulations to Xubo and Zeyu on completing their dissertation defense and obtaining their BS degree! Good luck!


2016/10 Welcome Xubo, Zeyu, Xuechen, Yifan, Chaoqun and Kai to join our group! Welcome!

2016/09 Welcome Xin and Kailiang to join our group! Welcome!

2016/03 Dr. Wang joins Zhejiang University and starts his new career! Good luck!

Notice

Undergraduate students are welcome to join our group for research exploration and graduation projects to cultivate the interest of theoretical chemistry.

Multiple positions for Master and PhD students are available every year.

Department of Chemistry, Zhejiang University
866 Yuhangtang Road, Hangzhou 310058, Zhejiang, China