1.Accurate correlation energy functional for uniform electron gas from an interpolation ansatz without fitting parameters

  Author:Xie Qingxing,Wu Jiashun,Zhao Yan^*

  physical review b.Jan 2021,103,4,045130

2.Nano-Ferric Oxide Embedded in Graphene Oxide: High-performance Electrocatalyst for Nitrogen Reduction at Ambient Condition

  Author:Wang Fei,Xia Lixue,Li Xin,Yang Weixiang,Zhao Yan*,Mao Jian*

  energy & environmental materals.Jan 2021,4.1.88-94

3.Transition metals doped borophene-graphene heterostructure for robust polysulfide anchoring: A first principle study

  Author:Zhang Chengyi,He Qiu*,Chu Wei,Zhao Yan* 

  applied surface science.Dec 30 2020,534,147575

4.Active sites enriched hard carbon porous nanobelts for stable and high-capacity potassium-ion storage

  Author:Zhang Kai,He Qiu,Xiong Fangyu,Zhou Jingping*,Zhao Yan*,Mai Liqiang*,Zhang Lina*

  nano energy.2020.Nov,77,105018

5.Computational Design of Single Mo Atom Anchored Defective Boron Phosphide Monolayer as a High-performance Electrocatalyst for the Nitrogen Reduction Reaction

  Author:Liu Zaichun,Huang Ting,Chang Huhu,Wang Faxing,Wen Juan,Sun Haodong,Hossain Masud,Xie Qingji,Zhao Yan*,Wu Yuping*

  energy & environmental materals,2020.Oct,12120

6.A family of functional oxides of titanosilicates: A₂TiSi₂O₈ (A= Ba, Sr) with temperature insensitive ultrahigh breakdown strength

  Author:Junlei Qi,Qian Liu,Minghe Cao,Yan Zhao*,Hua Hao,Zhonghua Yao,Hanxing Liu

  Journal of the European Ceramic Society.2020,40,8,3027-3034

7.Oxygen defects boost polysulfides immobilization and catalytic conversion: First-principles computational characterization and experimental design

  Author:Qiu He, Bin Yu, Huan Wang, Masud Rana, Xiaobin Liao and Yan Zhao*

  Nano Research.2020,13, 2299–2307

8.Three-Dimensional Porous Nitrogen-Doped Carbon Nanosheet with Embedded Ni_xCo_3–xS₄ Nanocrystals for Advanced Lithium–Sulfur Batteries

  Author:Xiaobin Liao, Zhaohuai Li, Qiu He, Lixue Xia, Yan Li, Shaohua Zhu,Manman Wang, Huan Wang, Xu Xu*, Liqiang Mai*, and Yan Zhao*

  ACS Applied Materials & Interfaces.2020, 12, 8, 9181–9189

9.A flexible, hierarchically porous PANI/MnO2 network with fast channels and an extraordinary chemical process for stable fast-charging lithium–sulfur batteries

  Author:Yunjing Zhang, Xiaolin Liu,Liang Wu,Wenda Dong,Fanjie Xia,Liangdan Chen,Na Zhou,Lixue Xia,Zhi-Yi Hu,Jing Liu,Hemdan S. H. Mohamed,Yu Li*, Yan Zhao*, Lihua Chen and Bao-Lian Su*

  Journal of Materials Chemistry A.2020,8, 2741-2751 

10.Multistep Reaction Pathway for CO2 Reduction on Hydride‐Capped Si Nanosheets

  Author:Lixue Xia,Xiaobin Liao,Qiu He,Huan Wang*,Yan Zhao* and Donald G. Truhlar*

  ChemCatChem.2020,12,3,722-725

11.Uniform zeolitic imidazolate framework coating via in situ recoordination for efficient polysulfide trapping

  Author:Tangyu Pan,Zhaohuai Li,Qiu He, Xu Xu,Liang He,Jiashen Meng, Cheng Zhou.Yan Zhao* and Liqiang Mai*

  Energy Storage Materials.2019,23,55-61

12.Diastereodivergent Asymmetric 1,3‐Dipolar Cycloaddition of Azomethine Ylides and β‐Fluoroalkyl Vinylsulfones: Low Copper(II) Catalyst Loading and Theoretical Studies

  Author:Feng Cheng,Subarna Jyoti Kalita,Zhen‐Ni Zhao,Xing Yang, Yan Zhao*,Uwe Schneider,Norio Shibata and Yi‐Yong Huang*

  Angewandte Chemie International Edition.2019,58,46,16637-16643

13.Density Functional Theory for Battery Materials

  Author:Qiu He,Bin Yu,Zhaohuai Li,Yan Zhao*

  Energy & Environmental Materials.2019.2,4,264-279

14.Accurate Binding Energies for Lithium Polysulfides and Assessment of Density Functionals for Lithium–Sulfur Battery Research

  Author:Qiu He, Xiaobin Liao, Lixue Xia, Zhaohuai Li, Huan Wang*, Yan Zhao*, and Donald G. Truhlar*

  The Journal of Physical Chemistry C.2019, 123, 34, 20737–20747

15.Photocatalytic CO₂ Conversion of M_0.33WO₃ Directly from the Air with High Selectivity: Insight into Full Spectrum-Induced Reaction Mechanism

  Author:Wu Xiaoyong,Li Yuan,Zhang Gaoke*,Chen Hong,Li Jun,Wang Kai,Pan Yang,Zhao Yan*,Sun Yongfu* and Xie Yi

  Journal of the American Chemical Society. 2019, 141, 13, 5267–5274

16.Identification of Phase Control of Carbon‐Confined Nb₂O₅ Nanoparticles toward High‐Performance Lithium Storage

  Author:Jiashen Meng,Qiu He,Linhan Xu,Xingcai Zhang,Fang Liu,Xuanpeng Wang,Qi Li,Xiaoming Xu,Guobin      Zhang,Chaojiang Niu,Zhitong Xiao,Ziang Liu,Zizhong Zhu,Yan Zhao*andLiqiang Mai*

  Advanced Energy Materials.2019.3,1802695

17.1,2-Amino alcohol-dependent Petasis allylboration for racemic and chiral homoallylamines

  Author:Lin Zi-Wei, Zhou Yang, Zhao Zhen-Ni, Zhao Yan*, Liu Jun and Huang Yi-Yong*

  Organic Chemistry Frontiers ,2019,6,751-755 

18. Extrapolation of high-order correlation energies: the WMS model

  Author: Yan Zhao,* Lixue Xia, Xiaobin Liao, Qiu He, Maria X. Zhao and Donald G. Truhlar*

  Physical Chemistry Chemical Physics, 2018, 20, 27375-27384

19. Lithiophilic-lithiophobic gradient interfacial layer for a highly stable lithium metal anode

  Author: Huimin Zhang, Liqiang Mai*, Yan Zhao* and Hao Zhang*

  Nature Communications, 2018, 3729

20. Intermolecular [2+2] Cycloaddition/Isomerization of Allenyl Imides and Unactivated Imines for the Synthesis of 1-Azadienes Catalyzed by a Ni(ClO4)2·6H2O Lewis Acid

  Author: Shuai Pang, Xing Yang, Ze-Hun Cao, Yu-Long Zhang, Yan Zhao* and Yi-Yong Huang*

  ACS Catalysis, 2018, 8, 5193-5199

21. Oxygen Vacancy-Determined Highly Efficient Oxygen Reduction in NiCo2O4/Hollow Carbon Spheresvolume

  Author: Hui Yuan, Jiantao Li, Wei Yang, Zechao Zhuang, Yan Zhao*, Liang He*, Lin Xu, Xiaobin Liao, Ruiqi Zhu, Liqiang Mai

  ACS Applied Materials & Interfaces, 2018, 10, 16410-16417

‍‍‍‍22. ‍‍‍‍‍‍‍‍‍‍The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

  Author: Yan Zhao* and Donald G. Truhlar*

  Theoretical Chemistry Accounts, 2008, 120, 215-241

23. Density Functionals with Broad Applicability in Chemistry

  Author: Yan Zhao* and Donald G. Truhlar*

  Accounts of Chemical Research, 2008, 41, 157-167

24. A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions

  Author: Yan Zhao* and Donald G. Truhlar*

  The Journal of Chemical Physics, 2006, 125, 194101

25. Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions

  Author: Yan Zhao*, Nathan E. Schultz and Donald G. Truhlar*

  Journal of Chemical Theory and Computation, 2006, 2, 364-382

26. Hybrid Meta Density Functional Theory Methods for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions: The MPW1B95 and MPWB1K Models and Comparative Assessments for Hydrogen Bonding and van der Waals Interactions

  Author: Yan Zhao* and Donald G. Truhlar*

  The Journal of Physical Chemistry A, 2004, 108, 6908-6018