专家信息：

武志坚，男，博士。现任中国科学院长春应用化学研究所稀土资源利用国家重点实验室研究员，博士生导师。

教育及工作经历： 

1986.9 - 1989.6 吉林大学物理系，原子分子物理专业，获学士学位。

1986.9 - 1989.6 吉林大学物理系,光学专业，获硕士学位。

1997.9 - 2000.6 长春应用化学研究所,无机化学专业，获博士学位。

1994.7 - 1995.8 瑞士Ciba-Geigy AG公司信息技术研究所, 访问学者。

2001.1 - 2001.9 美国Wayne State University化学系，博士后。

2001.10 - 2003.1 加拿大Dalhousie University化学系，博士后（Killam Postdoctoral Fellowship）。

1989年7月至1992年6月，长春应用化学研究所，研究实习员。

1992年7月至1997年6月，长春应用化学研究所，助理研究员。

1997年7月至2000年12月，长春应用化学研究所，副研究员。

2005-2006 日本东北大学金属材料研究所，高级访问学者。

2010.08-10 日本国立物质科学研究所，高级访问学者。

2003年1月至今，长春应用化学研究所，研究员，博士生导师。

 社会任职：

1． 2004年至2008年吉林大学兼职教授。

人才培养：

主讲课程：

“稀土新材料进展专题”。

培养研究生情况：

博士研究生：6名；硕士研究生：3名。 博士后10名。

研究生招生情况：

化学、物理、材料北京的硕士生，博士生。同时也招收相关领域的博士后。

科学研究：

研究方向：

1、燃料电池催化反应机理。

2、新能源材料设计。

3、石墨烯生长机理与功能化。

4、自旋电子学材料。

5、有机电致发光材料（OLED）的分子设计。

科研领域：

1. 运用第一性原理进行功能材料结构设计以及电、磁、力学性质研究

主要研究半金属化合物的物理性质。我们以类钙钛矿结构化合物为主，研究这类化合物中几何结构和电子结构的规律性，电荷、自旋和轨道自由度的耦合与关联效应以及相关的电、磁等物理问题。利用结构组合重新设计结构单元，采用注入自旋、自旋钉扎等方法，构造新型化合物。阐明所得到化合物与其功能特性（电子传导、自旋相关输运、磁偶合、自旋注入）的关系及微观作用机理，以及在什么样的几何结构、电子结构条件下会产生半金属化合物，为探索和开发性能优良的自旋电子学材料提供理论指导。

2.过渡金属团簇的电子结构和性质研究

这项工作的主要意义在于首先团簇是原子、分子和固体材料之间的一个桥梁。因此人们希望通过对团簇的研究了解团簇如何由原子、分子一步步发展而成纳米和固体材料，以及随着这种发展，团簇的性质如何变化，当尺寸多大时团簇可以发展成固体。其次研究团簇由于特定的尺寸效应而显示出的与固体材料不同的性质，并加以应用，比如分子开关、微磁体、量子点激光器、单电子晶体管等。因此，对团簇的研究不论是在学术上还是在技术上都是一个非常有意义的课题。

3.分子反应机理和催化的量子化学研究

运用量子化学方法（如从头算、密度泛函理论、量子力学与分子力学结合的QM/MM方法等）研究过渡金属催化反应的微观机理，计算反应势能面上中间体和过渡态的几何结构、反应活性、化学键性质等。并从自然键轨道、分子轨道相互作用、电子给予和电子反馈模型等研究反应的化学、区域和立体选择性，从原子、电子层次了解化学反应机理, 为新型功能材料设计和定向合成提供理论依据。

承担科研项目情况：

国家基金委重点项目、国际基金委重大研究计划、国家基金委创新群体基金、国际基金委面上项目、东方电气集团项目、吉林省科技厅项目。

1．国家基金委重点项目：低碳有机小分子中氢能高效转化为电能的催化基础研究。

2．科技部重点研发项目：符合低碳与绿色途径的新催化体系。

3．中国科学院留学经费择优支持回国工作基金：稀土和过渡元素功能材料设计和性质预测研究。

4．吉林省科技厅项目：新波段激光晶体研制开发。

5．加拿大Killam基金会：Computational study of DNA-protein cross-links。

6．国家自然科学基金项目：新型类钙钛矿结构化合物的理论设计与实验合成。

7．国家自然科学基金项目：5d过渡金属氮化物的晶体结构及弹性性质第一性原理研究。

科研成果：

1． 新波段激光晶体研制开发 张思远; 武志坚; 周誓红; 于亚勤; 陈卫; 杨明; 师进生 【科技成果】中国科学院长春应用化学研究所 2003-11-01

参与会议：

1. 第12届国际量子化学大会，2006，5月21-26日，日本，京都。

2. 第13届国际量子化学大会，2009，6月22-27日，芬兰，赫尔辛基。

论文专著：

发表学术论文360余篇。

发表英文论文：

[335]Wang, Ni; Li, Kai; Wang, Ying*; Wu, Zhijian*. Density functional study on formic acid decomposition on Pd(111) surface: a revisit and comparison with other density functional methods.Journal of Molecular Modeling, 2021, 27(10): 285.

[334]Zhang, Lei; Wang, Ying*; Wu, Zhijian; Wang, Hongyu*. Combining Experiments and Theoretical Calculations to Investigate the Intercalation Behavior of Bis(trifluoromethanesulfonimide) Anion into Graphite Electrodes from Alkyl Phosphates.ACS Applied Materials & Interfaces, 2021, 13(29): 34197-34201.

[333]Li, Yang; Wang, Xian; Mei, Bingbao; Wang, Ying; Luo, Zhaoyan; Luo, Ergui; Yang, Xiaolong; Shi, Zhaoping; Liang, Liang; Jin, Zhao; Wu, Zhijian; Jiang, Zheng*; Liu, Changpeng; Xing, Wei; Ge, Junjie*.Carbon monoxide powered fuel cell towards H₂-onboard purification. Science Bulletin, 2021, 66(13): 1305-1311.

[332]Liang, Long; Wang, Chunli; Ren, Mingan; Li, Shouliang; Wu, Zhijian; Wang, Limin; Liang, Fei*. Unraveling the Synergistic Catalytic Effects of TiO₂ and Pr₆O₁₁ on Superior Dehydrogenation Performances of alpha-AlH_3.ACS Applied Materials & Interfaces, 2021, 13(23): 26998-27005.

[331]Jiang, Qiuling; Meng, Yanan; Li, Kai; Wang, Ying*; Wu, Zhijian*. Theoretical insights into bimetallic atoms supported on PC6 as highly efficient electrocatalysts for N₂ electroreduction to NH_3.Applied Surface Science, 2021, 547: 149208.

[330]Ma, Chao-Ke; Wang, Ying; Shi, Ming-Xia; Wang, Ya-Ru; Sun, Kai; Tao, Min-Long; Yang, Da-Xiao; Wang, Zi-Long; Wu, Zhi-Jian; Wang, Jun-Zhong*. Coexistence of Chiral and Achiral Adsorptions of Metal-Free Phthalocyanine Molecules on Cd(0001).Journal of Physical Chemistry C, 2021, 125(1): 335-340.

[329]Li, Yingxuan*; Hui, Danping; Sun, Yuqing; Wang, Ying*; Wu, Zhijian; Wang, Chuanyi; Zhao, Jincai. Boosting thermo-photocatalytic CO₂ conversion activity by using photosynthesis-inspired electron-proton-transfer mediators. Nature Communications, 2021, 12(1): 123.

[328]Meng, Yanan; Gao, Yan; Li, Kai; Tang, Hao*; Wang, Ying*; Wu, Zhijian*. Vacancy-Induced Oxygen Reduction Activity in Janus Transition Metal Dichalcogenides.ChemElectroChem, 2020, 7(20): 4233-4238.

[327]Wang, Chunli; Sun, Lianshan; Li, Kai*; Wu, Zhijian; Zhang, Feifei*; Wang, Limin*. Unravel the Catalytic Effect of Two-Dimensional Metal Sulfides on Polysulfide Conversions for Lithium-Sulfur Batteries. ACS Applied Materials & Interfaces, 2020, 12(39): 43560-43567.

[326]Xing, Guanru; Cheng, Lin*; Li, Kai; Gao, Yan; Tang, Hao*; Wang, Ying; Wu, Zhijian*. Theoretical study on the two-dimensional bis(iminothiolato)rhodium as oxygen reduction reaction catalyst. Molecular Physics, 2020, e1817593.

[325]Yu, Yue; Huang, Gang; Du, Jia-Yi; Wang, Jia-Zhi; Wang, Ying; Wu, Zhi-Jian; Zhang, Xin-Bo*. A renaissance ofN,N-dimethylacetamide-based electrolytes to promote the cycling stability of Li-O₂ batteries. Energy & Environmental Science, 2020, 13(9): 3075-3081.

[324]Li, Kai; Li, Meiqing; Wang, Ying; Wu, Zhijian. Theoretical study on the effect of Mn promoter for CO2 reforming of CH₄ on the Ni(111) surface. Fuel, 2020, 274: 117849.

[323]Gong, Liyuan; Zhang, Hao; Wang, Ying; Luo, Ergui; Li, Kui; Gao, Liqin; Wang, Yuemin; Wu, Zhijian; Jin, Zhao; Ge, Junjie*; Jiang, Zheng*; Liu, Changpeng*; Xing, Wei*. Bridge Bonded Oxygen Ligands between Approximated FeN₄Sites Confer Catalysts with High ORR Performance. Angewandte Chemie International Edition, 2020, 59(33): 13923-13928.

[322]Liu, Yang; Wang, Ying; Zhen, Wenyao; Wang, Yinghui*; Zhang, Songtao; Zhao, Ying; Song, Shuyan; Wu, Zhijian; Zhang, Hongjie*. Defect modified zinc oxide with augmenting sonodynamic reactive oxygen species generation. Biomaterials, 2020, 251: 120075.

[321]Xing, Guanru; Cheng, Lin; Li, Kai; Gao, Yan; Tang, Hao; Wang, Ying; Wu, Zhijian. Theoretical study of two-dimensional bis(iminothiolato)metal monolayers as promising electrocatalysts for carbon dioxide reduction. New Journal of Chemistry, 2020, 44(28): 12299-12306.

[320]Meng, Yanan; Li, Kai; Xiao, Dehai*; Yuan, Yuan; Wang, Ying; Wu, Zhijian*. High selective and efficient Fe₂-N₆ sites for CO₂ electroreduction: A theoretical investigation.International Journal of Hydrogen Energy, 2020, 45(28): 14311-14319.

[319]Meng, Yanan; Gao, Yan; Li, Kai; Tang, Hao; Wang, Ying; Wu, Zhijian. FeRh and Nitrogen Codoped Graphene, a Highly Efficient Bifunctional Catalyst toward Oxygen Reduction and Oxygen Evolution Reactions.  Journal of Physical Chemistry C, 2020, 124(17): 9142-9150.

[318]Xing, Guanru; Cheng, Lin; Li, Kai; Gao, Yan; Tang, Hao; Wang, Ying; Wu, Zhijian. A Density Functional Theory Study of the Two-Dimensional Bis(iminothiolato)metal Monolayers as Efficient Electrocatalysts for Oxygen Reduction Reaction.Journal of Physical Chemistry C, 2020, 124(14): 7803-7811.

[317]Li, Jingwei; Li, Kai; Sun, Liwei; Zhang, Zeshu; Wu, Zhijian; Zhang, Yibo; Yang, Xiangguang. .Sinter-resistant and high-efficient Pt/CeO₂/NiAl₂O₄/Al₂O₃@SiO₂ model catalysts with "composite energy traps".Science China Chemistry, 2020, 63(4): 519-525.

[316]Qin, Xianxian; Li, Hong; Xie, Songhai; Li, Kai; Jiang, Tian-Wen; Ma, Xian-Yin; Jiang, Kun; Zhang, Qing; Terasaki, Osamu; Wu, Zhijian*; Cai, Wen-Bin*. Mechanistic Analysis-Guided Pd-Based Catalysts for Efficient Hydrogen Production from Formic Acid Dehydrogenation.ACS Catalysis, 2020, 10(6): 3921-3932.

[315]He, Maoshuai; Wang, Ying; Zhang, Xiuyun; Zhang, Hao; Meng, Yanan; Shang, Danhong; Xue, Han; Li, Dong; Wu, Zhijian. Stability of iron-containing nanoparticles for selectively growing single-walled carbon nanotubes.Carbon, 2020, 158: 795-801.

[314]Xiao, Meiling; Gao, Liqin; Wang, Ying; Wang, Xian; Zhu, Jianbing; Jin, Zhao; Liu, Changpeng; Chen, Hengquan; Li, Gaoran; Ge, Junjie*; He, Qinggang*; Wu, Zhijian; Chen, Zhongwei*; Xing, Wei*. Engineering Energy Level of Metal Center: Ru Single-Atom Site for Efficient and Durable Oxygen Reduction Catalysis. Journal of the American Chemical Society, 2019, 141(50): 19800-19806.
 
[313]Luo, Zhaoyan; Wang, Ying; Wang, Xian; Jin, Zhao*; Wu, Zhijian; Ge, Junjie*; Liu, Changpeng; Xing, Wei*. Simultaneously Engineering Electron Conductivity, Site Density and Intrinsic Activity of MoS₂ via the Cation and Anion Codoping Strategy.ACS Applied Materials & Interfaces, 2019, 11(43): 39782-39788.

[312]Meng, Yanan; Yin, Cong; Li, Kai; Tang, Hao*; Wang, Ying*; Wu, Zhijian*.Improved Oxygen Reduction Activity in Heteronuclear FeCo-Codoped Graphene: A Theoretical Study.ACS Sustainable Chemistry & Engineering, 2019, 7(20): 17273-17281.

[311]Xing, Ke; Yuan, Xi*; Wang, Yu; Li, Ji; Wang, Yunjun; Fan, Yi; Yuan, Long; Li, Kai; Wu, Zhijian; Li, Haibo*; Zhao, Jialong*. Improved Doping and Emission Efficiencies of Mn-Doped CsPbCl3 Perovskite Nanocrystals via Nickel Chloride.Journal of Physical Chemistry Letters, 2019, 10(15): 4177-4184.

[310]Liva, Shize; Cheng, Lin*; Wang, Wencheng*; Li, Kai; Wang, Ying; Wu, Zhijian*.Fe-porphyrin carbon matrix as a bifunctional catalyst for oxygen reduction and CO₂ reduction from theoretical perspective.Molecular Physics, 2019, 117(14): 1805-1812.

[309]Yang, Yuewen; Yin, Cong; Li, Kai; Tang, Hao*; Wang, Ying*; Wu, Zhijian*. Cu Doped Crystalline Carbon-Conjugated g-C₃N₄, a Promising Oxygen Reduction Catalyst by Theoretical Study.Journal of the Electrochemical Society, 2019, 166(12): F755-F759.

[308]Meng, Yanan; Yin, Cong; Li, Kai; Tang, Hao*; Wang, Ying*; Wu, Zhijian*.Design of high efficient oxygen reduction catalyst from the transition metal dimer phthalocyanine monolayer.Applied Surface Science, 2019, 480: 905-911.

[307]Wang, Ying*; Song, Wei; Li, Meiqing; Wu, Zhijian*.Oxygen Reduction Reaction Mechanisms on Heteroatom-Doped Single-Walled Carbon Nanotube Catalysts: Insights from a Theoretical Study.Journal of the Electrochemical Society, 2019, 166(10): F670-F678.

[306]Liu, Shize; Cheng, Lin*; Li, Kai; Yin, Cong; Tang, Hao*; Wang, Ying; Wu, Zhijian*.RuN4 Doped Graphene Oxide, a Highly Efficient Bifunctional Catalyst for Oxygen Reduction and CO₂ Reduction from Computational Study.ACS Sustainable Chemistry & Engineering, 2019, 7(9): 8136-8144.

[305]Gao, Pengyue; Liu, Guangtao; Peng, Feng; Vaitheeswaran, G; Wang, Xiaoli; Wu, Zhijian*; Lv, Jian*.Pressure-induced formation of bulk Ge-Sn compounds with high concentration of Sn.Solid State Communications, 2019, 293: 48-52.

[304]Wei, Yi; Li, Kai; Cheng, Ziyong*; Liu, Manman; Xiao, Hui; Dang, Peipei; Liang, Sisi; Wu, Zhijian; Lian, Hongzhou*; Lin, Jun*.Epitaxial Growth of CsPbX₃ (X = Cl, Br, I) Perovskite Quantum Dots via Surface Chemical Conversion of Cs₂GeF₆ Double Perovskites: A Novel Strategy for the Formation of Leadless Hybrid Perovskite Phosphors with Enhanced Stability.Advanced Materials, 2019, 31(16): 1807592.

[303]Meng, Yanan; Qu, Xiaochun*; Li, Kai; Yang, Yuewen; Wang, Ying*; Wu, Zhijian*.Rhodium and Nitrogen Codoped Graphene as a Bifunctional Electrocatalyst for the Oxygen Reduction Reaction and CO₂ Reduction Reaction: Mechanism Insights.Journal of Physical Chemistry C, 2019, 123(9): 5176-5187.

[302]Wang, Chunli; Li, Kai; Zhang, Feifei*; Wu, Zhijian*; Sun, Lianshan*; Wang, Limin. Insight of Enhanced Redox Chemistry for Porous MoO₂ Carbon-Derived Framework as Polysulfide Reservoir in Lithium-Sulfur Batteries. ACS Applied Materials & Interfaces, 2018, 10(49): 42286-42293.

[301]Li, Guoqiang; Li, Kai; Yang, Long; Chang, Jinfa; Ma, Rongpeng; Wu, Zhijian; Ge, Junjie*; Liu, Changpeng; Xing, Wei*. Boosted Performance of Ir Species by Employing TiN as the Support toward Oxygen Evolution Reaction.. ACS Applied Materials & Interfaces, 2018, 10(44): 38117-38124.

[300]Kai Li; Feng He; Hongmei Yu; Ying Wang*; Zhijian Wu*.Theoretical study on the reaction mechanism of carbon dioxide reforming of methane on La and La₂O₃ modified Ni(111) surface. Journal of Catalysis, 2018, 364: 248-261.

[299]Wang, Ying; Chen, Zhuo; Wu, Zhijian; Li, Yun; Yang, Wang; Li, Yongfeng*. High-Efficiency Production of Graphene by Supercritical CO₂ Exfoliation with Rapid Expansion. Langmuir, 2018, 34(26): 7797-7804.

[298]Yin, Cong; Tang, Hao*; Li, Kai; Yuan, Yuan; Wu, Zhijian. Theoretical insight into the catalytic activities of oxygen reduction reaction on transition metal-N₄ doped graphene. New Journal of Chemistry, 2018, 42(12): 9620-9625.
 
[297]Yang, Yuewen; Li, Kai; Meng, Yanan; Wang, Ying*; Wu, Zhijian*. A density functional study on the oxygen reduction reaction mechanism on FeN₂-doped graphene. New Journal of Chemistry, 2018, 42(9): 6873-6879.

[296]Zhong, Hai-xia; Zhang, Qi; Wang, Jun; Zhang, Xin-bo; Wei, Xiao-lin; Wu, Zhi-jian; Li, Kai; Meng, Fan-lu; Bao, Di; Yan, Jun-min*.Engineering Ultrathin C₃N₄ Quantum Dots on Graphene as a Metal-Free Water Reduction Electrocatalyst. ACS Catalysis, 2018, 8(5): 3965-3970.

[295]He, Feng; Li, Huiqi; Ding, Yingchun; Li, Kai; Wang, Ying*; Wu, Zhijian*. The oxygen reduction reaction on graphitic carbon nitride supported single Ce atom and CexPt6-x cluster catalysts from first-principles. Carbon, 2018, 130: 636-644.

[294]Li, Chunyang; Zhao, Hong*; Zhang, Hui; Wang, Ying*; Wu, Zhijian; Han, Baozhong*. The role of inserted polymers in polymeric insulation materials: insights from QM/MD simulations. Journal of Molecular Modeling, 2018, 24(3): 73.

[293]Liu, Shize; Cheng, Lin*; Li, Kai; Wang, Ying; Yang, Yuewen; Wu, Zhijian*. The reaction pathways of the oxygen reduction reaction on IrN₄ doped divacancy graphene: A theoretical study.Journal of Molecular Graphics and Modelling, 2018, 80: 293-298.

[292]Tian, Baoyang; Liu, Tianhui; Yang, YanYan*; Li, Kai*; Wu, Zhijian*; Wang, Ying*. CH₄ dissociation in the early stage of graphene growth on Fe-Cu(100) surface: Theoretical insights. Applied Surface Science, 2018, 427: 953-960.

[291]He, Feng; Li, Kai; Yin, Cong; Ding, Yingchun; Tang, Hao*; Wang, Ying*; Wu, Zhijian*. A combined theoretical and experimental study on the oxygenated graphitic carbon nitride as a promising sulfur host for lithium-sulfur batteries. Journal of Power Sources, 2018, 373: 31-39.

[290]Sun, Xiaoxu; Li, Kai; Yin, Cong; Wang, Ying; Tang, Hao*; Wu, Zhijian*. Theoretical insights on the oxygen-reduction reaction mechanism of LaN₄-embedded graphene.Journal of Molecular Modeling, 2018, 24(1): 14.

[289]Meng, Yanan; Li, Kai; Yang, Yuewen; Wang, Ying*; Wu, Zhijian*.The Oxygen Reduction Reaction Mechanism on FeN₃ Doped Divacancy Graphene: A Theoretical Perspective.Journal of the Electrochemical Society, 2018, 165(3): F145-F151.

[288]Wu, Yunzhen. Yanan Meng. Hou, Jungang*. Cao, Shuyan. Gao, Zhanming. Zhijian Wu*. Sun, Licheng*. Orienting Active Crystal Planes of New Class Lacunaris Fe₂PO₅ Polyhedrons for Robust Water Oxidation in Alkaline and Neutral Media. 2018,28(35): 1801397

[287]Wang, Ying*; Sun, Xiaoxu; He, Feng; Li, Kai; Wu, Zhijian*. Haeckelite and N-Doped Haeckelite as Catalysts for Oxygen Reduction Reaction: Theoretical Studies. Journal of Physical Chemistry C, 2017, 121(51): 28339-28347.

[286]Bai, Xue; Wang, Qin*; Xu, Guangran; Ning, Yunkun; Huang, Keke; He, Feng; Wu, Zhi-jian; Zhang, Jun*. Phosphorus and Fluorine Co-Doping Induced Enhancement of Oxygen Evolution Reaction in Bimetallic Nitride Nanorods Arrays: Ionic Liquid-Driven and Mechanism Clarification. Chemistry - A European Journal, 2017, 23(66): 16862-16870.

[285]Sun, Kai; Luo, Ji-Yong; Zhang, Xin; Wu, Zhi-Jian; Wang, Ying*; Yuan, Hong-Kuan; Xiong, Zu-Hong; Li, Shao-Chun; Xue, Qi-Kun*; Wang, Jun-Zhong*. Supramolecular Motors on Graphite Surface Stabilized by Charge States and Hydrogen Bonds. ACS NANO, 2017, 11(10): 10236-10242.

[284]Liu, Yuqi; Si, Yanling*; Wu, Zhijian*.Substituent-effect investigation of facial and meridional tris (phenylbenzimidazolinato) Ir(III) carbene complexes: A theoretical perspective.SYNTHETIC METALS, 2017, 232: 31-38.

[283]Tang, Hao; Bai, Xiaowan; Zhao, Erjun; Wu, Zhijian*. Theoretical insights on the reaction pathways of the oxygen reduction reaction on yttrium doped graphene as a catalyst in fuel cells. SYNTHETIC METALS, 2017, 232: 131-137.

[282]Liu, Jing; Jiao, Menggai; Lu, Lanlu; Barkholtz, Heather M.; Li, Yuping; Wang, Ying*; Jiang, Luhua; Wu, Zhijian; Liu, Di-Jia; Zhuang, Lin; Ma, Chao; Zeng, Jie; Zhang, Bingsen; Su, Dangsheng; Song, Ping; Xing, Wei; Xu, Weilin; Wang, Ying; Jiang, Zheng; Sun, Gongquan. High performance platinum single atom electrocatalyst for oxygen reduction reaction (vol 8, 15938, 2017).NATURE COMMUNICATIONS, 2017, 8: 16160.

[281]Zhang, Youlin; Li, Xiaokun; Li, Kai; Xue, Bin; Zhang, Chunmei; Du, Cheng; Wu, Zhijian; Chen, Wei*. Novel Au Catalysis Strategy for the Synthesis of Au@Pt Core-Shell Nanoelectrocatalyst with Self-Controlled Quasi-Monolayer Pt Skin. ACS APPLIED MATERIALS & INTERFACES, 2017, 9(38): 32688-32697.

[280]Deng, Xiaoran; Li, Kai; Cai, Xuechao; Liu, Bin; Wei, Yi; Deng, Kerong; Xie, Zhongxi; Wu, Zhijian; Ma, Ping'an; Hou, Zhiyao; Cheng, Ziyong*; Lin, Jun*.A Hollow-Structured CuS@Cu₂S@Au Nanohybrid: Synergistically Enhanced Photothermal Efficiency and Photoswitchable Targeting Effect for Cancer Theranostics .ADVANCED MATERIALS, 2017, 29(36): 1701266.

[279]Wang, Ying*; Song, Wei; Jiao, Menggai; Wu, Zhijian; Irle, Stephan. Importance of oxygen in single-walled carbon nanotube growth: Insights from QM/MD simulations.CARBON, 2017, 121: 292-300.

[278]Sun, Zhen; Liu, Guofeng; Fu, Zuoling*; Sheng, Tianqi; Wei, Yanling; Wu, Zhijian. Nanostructured La₂O₃: Yb³⁺/Er³⁺: Temperature sensing, optical heating and bio-imaging application.MATERIALS RESEARCH BULLETIN, 2017, 92: 39-45.

[277]Liu, Jing; Jiao, Menggai; Lu, Lanlu; Barkholtz, Heather M.; Li, Yuping; Wang, Ying*; Jiang, Luhua; Wu, Zhijian; Liu, Di-Jia; Zhuang, Lin; Ma, Chao; Zeng, Jie; Zhang, Bingsen; Su, Dangsheng; Song, Ping; Xing, Wei; Xu, Weilin*; Wang, Ying; Jiang, Zheng*; Sun, Gongquan*. High performance platinum single atom electrocatalyst for oxygen reduction reaction. NATURE COMMUNICATIONS, 2017, 8: 15938.

[276]Sun, Xiaoxu; Li, Kai; Yin, Cong; Wang, Ying; He, Feng; Tang, Hao*; Wu, Zhijian*. CoN₃ embedded graphene, a potential catalyst for the oxygen reduction reaction from a theoretical perspective. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017, 19(27): 17670-17676.

[275]Du, Yanyan; He, Feng; Hua, Zile*; Wu, Zhijian*; Li, Mengli; Li, Jiusheng; Huang, Keke; Shi, Jianlin. Rapid Ultrasound-Assisted Synthesis of Mesoporous Manganese Oxides for Low-Concentration NO Elimination with Superior Water-Resistance.EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2017, (19): 2573-2579.

[274]Wang, Ying*; Qian, Hujun; Wu, Zhijian; Irle, Stephan. QM/MD Simulations on Graphene Hydrogenation/Deuteration: CXH/D Formation Mechanism and Isotope Effect .Journal of Physical Chemistry C, 2017, 121(15): 8480-8489.

[273]Su, Xinluona; Lin, Weiwei*; Cheng, Haiyang; Zhang, Chao; Wang, Ying; Yu, Xiujuan; Wu, Zhijian; Zhao, Fengyu*.Metal-free catalytic conversion of CO₂ and glycerol to glycerol carbonate. Green Chemistry, 2017, 19(7): 1775-1781.

[272]He, Feng; Li, Kai; Yin, Cong; Wang, Ying; Tang, Hao*; Wu, Zhijian*. Single Pd atoms supported by graphitic carbon nitride, a potential oxygen reduction reaction catalyst from theoretical perspective.Carbon, 2017, 114: 619-627.

[271]Ruan, Mingbo; Jiao, Menggai; Song, Ping; Wu, Zhemin; Wang, Yong*; Wu, Zhijian; Xu, Weilin*; Wang, Ying. Morphology-Tuning-Induced Highly Efficient Regeneration of Pt/C Nanoelectrocatalysts.Journal of Physical Chemistry C, 2017, 121(7): 3911-3919.

[270]Xu, Xin; Li, Kai; Yang, Zhenzhong; Shi, Jiangjian; Li, Dongmei; Gu, Lin*; Wu, Zhijian*; Meng, Qingbo*. Methylammonium cation deficient surface for enhanced bindingstability at TiO₂/CH₃NH₃PbI₃ interface. Nano Research, 2017, 10: 483-490.

[269]Sun, Zhen; Liu, Guofeng; Fu, Zuoling*; Zhang, Xiangtong; Wu, Zhijian; Wei, Yanling。 High sensitivity thermometry and optical heating Bi-function of Yb³⁺/Tm³⁺ Co-doped BaGd₂ZnO₅ phosphors. Current Applied Physics, 2017, 17(2): 255-261.

[268]Wang, Ying*; Jiao, Menggai; Wu, Zhijian*; Irle, Stephan. Theoretical Studies on Ethanol Dissociation on Iron Nano-Particles in the Early Stage of SWCNT Growth.Journal of Physical Chemistry C, 2017, 121(4): 2276-2284.

[267]Sun, Xiaoxu; Li, Kai; Yin, Cong; Wang, Ying; He, Feng; Bai, Xiaowan; Tang, Hao*; Wu, Zhijian*. The oxygen reduction reaction mechanism on Sn doped graphene as an electrocatalyst in fuel cells: a DFT study.RSC Advances, 2017, 7: 729-734.

[266]Wang, Ying*; Jiao, Menggai; Song, Wei; Wu, Zhijian*.Doped fullerene as a metal-free electrocatalyst for oxygen reduction reaction: A first-principles study.Carbon, 2017, 114: 393-401.

[265]Chang, Yun; Li, Kai; Feng, Yanlin; Cheng, Yan; Zhang, Mei; Wang, Zuankai; Wu, Zhijian*; Zhang, Haiyuan*. Achievement of safer palladium nanocrystals by enlargement of {100} crystallographic facets.Nanotoxicology, 2017, 11(7): 907-922.

[264]Bai, Xiaowan; Zhao, Erjun*; Wang, Wencheng*; Wang, Ying; Li, Kai; Lin, Lin; Yang, Jucai; Sun, He; Wu, Zhijian*.A direct four-electron process on Fe-N-3 doped graphene for the oxygen reduction reaction: a theoretical perspective. RSC Advances, 2017, 7(38): 23812-23819.

[263]Chen, Yan-Ru; Wang, Qin; Bai, Xue; Yan, Zhen; Ning, Yunkun; He, Feng; Wu, Zhijian; Zhang, Jun. Unexpected catalytic performance of Fe-M-C (M = N, P, and S) electrocatalysts towards oxygen reduction reaction: surface heteroatoms boost the activity of Fe2M/graphene nanocomposites. DALTON TRANSACTIONS.2017,46(48); ; 16885-16894

[262]He, Feng; Li, Kai; Yin, Cong; Wang, Ying; Tang Hao*; Wu, Zhijian*.Single Pd atoms supported by graphitic carbon nitride, a potential oxygen reduction reaction catalyst from theoretical perspective.Carbon, 2016, 114: 619-627.

[261]Chang, Yun; Li, Kai; Feng, Yanlin; Liu, Ning; Cheng, Yan; Sun, Xiujuan; Feng, Yuqing; Li, Xi*; Wu, Zhijian*; Zhang, Haiyuan*.Crystallographic facet-dependent stress responses by polyhedral lead sulfide nanocrystals and the potential "safe-by-design" approach. Nano Research, 2016, 9(12): 3812-3827.

[260]Bai, Xiaowan; Zhao, Erjun*; Li, Kai; Wang, Ying; Jiao, Menggai; He, Feng; Sun, Xiaoxu; Yang, Jucai; Wu, Zhijian*.Theoretical Investigation on the Reaction Pathways of the Oxygen Reduction Reaction on Graphene Codoped with Manganese and Phosphorus as a Potential Nonprecious Metal Catalyst. CHEMCATCHEM, 2016, 8(21): 3353-3360.

[259]Bai, Xiaowan; Zhao, Erjun*; Li, Kai; Wang, Ying; Jiao, Menggai; He, Feng; Sun, Xiaoxun; Sun, He; Wu, Zhijian*.Theoretical Investigation on the Reaction Pathways for Oxygen Reduction Reaction on Silicon Doped Graphene as Potential Metal-Free Catalyst.Journal of The Electrochemical Society, 2016, 163(14).

[258]Li, Kai; Yin, Cong; Zheng, Yi; He, Feng; Wang, Ying; Jiao, Menggai; Tang, Hao*; Wu, Zhijian*. DFT Study on the Methane Synthesis from Syngas on a Cerium-Doped Ni(111) Surface.Journal of Physical Chemistry C, 2016, 120(40): 23030-23043.

[257]Zhang, Xiangtong; Fu, Zuoling*; Sun, Zhen; Liu, Guofeng; Jeong, Jung Hyun*; Wu, Zhijian. Temperature-induced phase transition and temperature sensing behavior in Yb³⁺ sensitized Er³⁺ doped YPO₄ phosphors.Optical Materials, 2016, 60: 526-532.

[256]Zhong, Hai-xia; Li, Kai; Zhang, Qi; Wang, Jun; Meng, Fan-lu; Wu, Zhi-jian; Yan, Jun-min; Zhang, Xin-bo*.In situ anchoring of Co9S8 nanoparticles on N and S co-doped porous carbon tube as bifunctional oxygen electrocatalysts. Npg Asia Materials, 2016, 8: e308.

[255]Si, Yanling*; Qu, Nan; Cui, Liying; Gao, Bo; Wu, Zhijian*. A theoretical study on the electronic structures and photophysical properties of phosphorescent Iridium(III) complexes with -CH₃/H and t-Bu substituents.Dalton Transactions, 2016, 45(31): 12587-12593.

[254]He, Feng; Li, Kai; Xie, Guangyou; Wang, Ying; Jiao, Menggai; Tang, Hao*; Wu, Zhijian*. Understanding the enhanced catalytic activity of Cu-1@Pd-3(111) in formic acid dissociation, a theoretical perspective.Journal of Power Sources, 2016, 316: 8-16.

[253]He, Feng; Li, Kai; Xie, Guangyou; Wang, Ying; Jiao, Menggai; Tang, Hao*; Wu, Zhijian*.Influence of the tensile strain on CH₄ dissociation on Cu(100) surface: A theoretical study.Applied Surface Science, 2016, 360: 826-832.

[252]Liu, Guofeng; Fu, Zuoling*; Sheng, Tianqi; Sun, Zhen; Zhang, Xiangtong; Wei, Yanling; Ma, Li; Wang, Xiaojun*; Wu, Zhijian. Investigation into optical heating and applicability of the thermal sensor bifunctional properties of Yb³⁺ sensitized Tm³⁺ doped Y₂O₃, YAG and LaAlO₃ phosphors. RSC Advances, 2016, 6(100): 97676-97683.
 
[251]Bai Xiaowan; Zhao Erjun*; Li Kai; Wang Ying; Jiao Menggai; He Feng; Sun Xiaoxu; Yang Jucai; Wu Zhijian*. Theoretical investigation on the reaction pathways for oxygen reduction reaction on MnP codoped graphene as potential non-precious metal catalyst. ChemCatChem, 2016, in press.

[250]Liu Ning; Li Kai; Li Xi; Chang Yun; Feng Yanlin; Sun Xiujuan; Cheng Yan; Wu Zhijian*; Zhang Haiyuan*. Crystallographic Facet-Induced Toxicological Responses by Faceted Titanium Dioxide Nanocrystals.ACS Nano, 2016, 10: 6062-6073.

[249]Jiao Menggai; Song Wei; Li Kai; Wang Ying*; Wu Zhijian*.First-Principles Study on Nitrobenzene-Doped Graphene as a Metal-Free Electrocatalyst for Oxygen Reduction Reaction.Journal of Physical Chemistry C, 2016, 120: 8804-8812.

[248]Bai Xiaowan; Zhao Erjun*; Li Kai; Wang Ying; Jiao Menggai; He Feng; Sun Xiaoxu; Sun He; Wu Zhijian*.Theoretical insights on the reaction pathways for oxygen reduction reaction on phosphorus doped graphene.Carbon, 2016, 105: 214-223.

[247]Sun Xiaoxu; Li Kai; Yin Cong; Wang Ying; Jiao Menggai; He Feng; Bai Xiaowan; Tang Hao*; Wu Zhijian*.Dual-site oxygen reduction reaction mechanism on CoN4 and CoN₂ embedded graphene: theoretical insights. Carbon, 2016, 108: 541-550.

[246]He Feng; Li Kai; Yin Cong; Wang Ying; Jiao Menggai; Tang Hao*; Wu Zhijian*.A first-principles study on the effect of phosphorus-doped palladium catalyst for formic acid dissociation.Applied Surface Science, 2016, 387: 221-227.

[245]He Feng; Li Kai; Xie Guangyou; Wang Ying; Jiao Menggai; Tang Hao*; Wu Zhijian*. Understanding theenhanced catalytic activity of Cu1@Pd3(111) in formic acid dissociation, a theoretical perspective.Journal of Power Sources, 2016, 316: 8-16.

[244]He Feng; Li Kai; Xie Guangyou; Wang Ying; Jiao Menggai; Tang Hao*; Wu Zhijian*. Theoreticalinsights on the catalytic activity and mechanism for oxygen reduction reactionat Fe and P codoped graphene.Physical Chemistry Chemical Physics, 2016, 18: 12675-12681.

[243]Zhu Jianbing#; Li Kai#; Xiao Meiling; Liu Changpeng; Wu Zhijian; Ge Junjie*; Xing wei*. Significantly enhanced oxygen reduction reaction performanceof N-doped carbon by heterogeneous sulfur incorporation: synergistic effect between the two dopants in metal-free catalysts.Journal of Materials Chemistry A, 2016, 4: 7422-7429.

[242]Li Kai; He Feng; Xie Guangyou; Wang Ying; Jiao Menggai; Tang Hao*; Wu Zhijian*. The Influence of PtLayers in Ag@PtnL(111) (n=1 and 2) on Oxygen Reduction Reaction: ATheoretical Study.Journal of the Electrochemical Society, 2016, 168(8).

[241]Han, Baozhong*; Jiao, Menggai; Li, Chunyang; Zhang, Chengcheng; Wu, Zhijian; Wang, Ying; Zhang, Hui. QM/MD simulations on the role of SiO₂ in polymeric insulation materials. RSC Advances, 2016, 6(1): 555-562.

[240]Jiao, Menggai; Song, Wei; Qian, Hu-Jun; Wang, Ying*; Wu, Zhijian*; Irle, Stephan; Morokuma, Keiji. QM/MD studies on graphene growth from small islands on the Ni (111) surface.Nanoscale, 2016, 8(5): 3067-3074.

[239]Gao, Zhiyi; Wang, Zhiying; Fu, Linlin; Yang, Xingxing; Fu, Zuoling*; Wu, Zhijian; Jeong, Jung Hyun. NaLa(MoO₄)₂: RE³⁺ (RE³⁺= Eu³⁺, Sm³⁺, Er³⁺/Yb³⁺) microspheres: the synthesis and optical properties.Materials Research Bulletin, 2015, 70: 779-783.

[238]Yang, Xingxing; Fu, Zuoling*; Zhang, Chunpeng; Wu, Zhijian; Sheng, Tianqi. EDTA-mediated morphology and tunable optical properties of Eu³⁺-doped NaY(MoO₄)₂ phosphor.Journal of Materials Science: Materials in Electronics , 2015, 26(9): 6659-6666.

[237]Yang, Xingxing; Fu, Zuoling*; Yang, Yanmin; Zhang, Chunpeng; Wu, Zhijian; Sheng, Tianqi. Optical Temperature Sensing Behavior of High-Efficiency Upconversion: Er³⁺-Yb³⁺ Co-Doped NaY(MoO₄)₂  Phosphor.Journal of the American Ceramic Society, 2015, 98(8): 2595-2600.

[236]Jiao, Menggai; Li, Kai; Guan, Wei; Wang, Ying*; Wu, Zhijian*; Page, Alister; Morokuma, Keiji. Crystalline Ni3C as both carbon source and catalyst for graphene nucleation: a QM/MD study.Scientific Reports, 2015, 5: 12091.

[235]Zu, Ningning; Wang, Jing; Wang, Ying*; Wu, Zhijian. Half metallicity in Sr₂CrOsO₆ via Na doping.Journal of Alloys and Compounds, 2015, 636: 257-260.

[234]Liu, Yuqi; Gahungu, Godefroid; Sun, Xiaobo; Wang, Ying*; Wu, Zhijian. Quantum Chemical Investigation on Phosphine-Functionalized Charge-Neutral Osmium(II) Complexes Bearing Bidentate/Tetradentate Pyridylpyrazolate-Based Ligands.European Journal of Inorganic Chemistry, 2015, (20): 3290-3298.

[233]Jiao, Menggai; Li, Kai; Wang, Ying*; Wu, Zhijian*. Quantum Chemical Molecular Dynamics Studies of Bilayer Graphene Growth on a Ni(111) Surface.Journal of Physical Chemistry C, 2015, 119(22): 12643-12650.

[232]Fu, Linlin; Fu, Zuoling*; Yu, Yingning; Wu, Zhijian; Jeong, Jung Hyun. An Eu/Tb-codoped inorganic apatite Ca₅(PO₄)₃ F luminescent thermometer.Ceramics International, 2015, 41(5): 7010-7016.

[231]Li, Huaiyong*; Wu, Zhijian; Zhou, Shihong; Zhang, Siyuan; Pu, Xipeng; Yao, Shujuan; Wang, Xiaoqing; Yin, Jie. A crystal chemical study on the superconductivity and compressibility of LnFePnO (Pn = P, As) superconductors. Journal of Alloys and Compounds, 2015, 632: 303-306.

[230]Zhang, Xiaozheng; Zhao, Erjun*; Wu, Zhijian. Prediction of new high pressure phase of TaB₃: First-principles. Journal of Alloys and Compounds, 2015, 632: 37-43.

[229]Fu, Linlin; Yang, Xingxing; Fu, Zuoling; Wu, Zhijian; Jeong, Jung Hyun*. Hydrothermal synthesis and tunable luminescence of CaSiO₃:RE³⁺(RE³⁺ = Eu³⁺, Sm³⁺, Tb³⁺, Dy³⁺) nanocrystals.Materials Research Bulletin, 2015, 65: 315-319.

[228]Yang, Xingxing; Fu, Zuoling*; Liu, Guofeng; Zhang, Chunpeng; Wei, Yanling; Wu, Zhijian; Sheng, Tianqi. Controlled morphology and EDTA-induced pure green upconversion luminescence of Er³⁺/Ho³⁺-Yb³⁺ co-doped NaCe(MoO₄)₂ phosphor.RSC Advances, 2015, 5(86): 70220-70228.

[227]Li, Kai; Li, Yang; Tang, Hao; Jiao, Menggai; Wang, Ying*; Wu, Zhijian*. A density functional theory study on 3d metal/graphene for the removal of CO from H₂ feed gas in hydrogen fuel cells.RSC Advances, 2015, 5(21): 16394-16399.

[226]Si, Yanling; Zhang, Shuai; Gahungu, Godefroid; Yang, Jinghai*; Wu, Zhijian. Modification of the emission colour and quantum efficiency for oxazoline- and thiazoline- containing iridium complexes via different N-boolean AND O ligands⁺.RSC Advances, 2015, 5(24): 18464-18470.

[225]Si, Yanling; Zhang, Shuai; Qu, Nan; Luan, Guoyou; Wu, Zhijian*. Enhancing the electronic properties and quantum efficiency of sulfonyl/phosphoryl-substituted blue iridium complexes via different ancillary ligands.New Journal of Chemistry, 2015, 39(5): 4147-4153.

[224]Li, Kai; Li, Yang; Wang, Ying; He, Feng; Jiao, Menggai; Tang, Hao*; Wu, Zhijian*. The oxygen reduction reaction on Pt(111) and Pt(100) surfaces substituted by subsurface Cu: a theoretical perspective.Journal of Materials Chemistry A, 2015, 3(21): 11444-11452.

[223]Wang, Jing*; Hao, Xiangfeng; Xu, Yuanhui; Li, Zhiping; Zu, Ningning; Wu, Zhijian; Gao, Faming. Cation ordering induced semiconductor to half metal transition in La₂NiCrO_6.RSC Advances, 2015, 5(63): 50913-50918.

[222]Wang, J (Wang, Jun); Li, K (Li, Kai); Zhong, HX (Zhong, Hai-xia); Xu, D (Xu, Dan); Wang, ZL (Wang, Zhong-li); Jiang, Z (Jiang, Zheng); Wu, ZJ (Wu, Zhi-jian); Zhang, XB (Zhang, Xin-bo).Synergistic Effect between Metal-Nitrogen-Carbon Sheets and NiO Nanoparticles for Enhanced Electrochemical Water-Oxidation Performance. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION.2015,54,36; ; 10530-10534.

[221]Yuqi Liu; Xiaobo Sun; Ying Wang; Zhijian Wu. Quantum chemical characterization and design of homoleptic Ir(III) complexes employing triphenylamine-featured thiazole-based ligand for efficient phosphors in OLEDs. Synthetic Metals, 2014, 198: 67-75.

[220]Xiaozheng Zhang; Erjun Zhao; Zhijian Wu; Kai Li; Qingyu Hou. Phase stability and mechanical properties of ruthenium borides from first principles calculations.Computational Materials Science, 2014, 95: 377-383.

[219]Zhang, Lei; Fu, Linlin; Yang, Xingxing; Fu, Zuoling*; Qi, Xiangdong; Wu, Zhijian. Controlled synthesis and tunable luminescence of uniform YPO₄ center dot 0.8H₂O and YPO₄ center dot 0.8H₂O : Tb³⁺/Eu³⁺ nanocrystals by a facile approach.Journal of Materials Chemistry C, 2014, 2(43): 9149-9158.

[218]Zhang, Yang*; Wu, Zhijian; Geng, Dongling; Kang, Xiaojiao; Shang, Mengmeng; Li, Xuejiao; Lian, Hongzhou; Cheng, Ziyong; Lin, Jun.Full Color Emission in ZnGa₂O₄: Simultaneous Control of the Spherical Morphology, Luminescent, and Electric Properties via Hydrothermal Approach. Advanced Functional Materials, 2014, 24(42): 6581-6593.

[217]Stefano Mazzucco; Ying Wang; Mihaela Tanase; Matthieu Picher; Kai Li; Zhijian Wu; Stephan Irle; Renu Sharma*. Direct evidence of active and inactive phases of Fe catalyst nanoparticles for carbon nanotube formation.Journal of Catalysis, 2014, 319: 54-60.

[216]Godefroid, Gahungu; Liu Yuqi; Si Yanling; Su Juanjuan; Qu Xiaochun; Shang Xiaohong; Wu Zhijian*. Enhancing the blue phosphorescence of iridium complexes with a dicyclometalated phosphite ligand via aza-substitution: a density functional theory investigation. Journal of Materials Chemistry C, 2014, 2(39): 8364-8372.

[215]Liu, Yuqi; Sun, Xiaobo; Wang, Ying*; Wu, Zhijian.The effect of CN-substitution on the electronic and photophysical properties of bis(carbene) Ir(III) complexes containing 2-(1H-pyrazol-5-yl)pyridinato ancillary ligand: A theoretical perspective.Synthetic Metals, 2014, 195: 16-22.

[214]Wang, Jing; Zu, Ningning; Hao, Xianfeng; Xu, Yuanhui; Li, Zhiping; Wu, Zhijian*; Gao, Faming*. First-principle investigations of the peculiar magnetic behavior of Sr₂FeOsO_6. Physica Status Solidi-Rapid Research Letters, 2014, 8(9): 776-780.

[213]Yuqi Liu; Yanling Si; Ying Wang; Zhijian Wu. A large perturbation on electronic and photophysical properties of Ir(III) carbene complexes caused by the variation of N-substitution in N,N′-heteroaromatic ligands. Chemical Physics Letters, 2014, 610–611: 394-400.

[212]Liu, Yuqi; Sun, Xiaobo; Wang, Ying*; Wu, Zhijian. The influence of numbers and ligation positions of the triphenylamine unit on the photophysical and electroluminescent properties of homoleptic iridium(III) complexes: a theoretical perspective.Dalton Transactions, 2014, 43(31): 11915-11924.

[211]Li, Kai; He, Chaozheng; Jiao, Menggai; Wang, Ying*; Liu, Jingyao*; Wu, Zhijian*. Theoretical Insights on the C₂Hy Formation Mechanism During CH₄ Dissociation on Cu(100) Surface.Journal of Physical Chemistry C, 2014, 118(31): 17662-17669.

[210]Fu, Zuoling*; Sheng, Tianqi; Wu, Zhijian; Yu, Yingning; Cui, Tian. A novel and tunable upconversion luminescent material GdPO4:Yb³⁺, Ln³⁺ (Ln = Er, Tm, Ho).Materials Research Bulletin, 2014, 56: 138-142.

[209]Zhang, Lei; Fu, Zuoling*; Wu, Zhijian; Wang, Yuan; Fu, Xihong; Cui, Tian. Investigation of structural and luminescent properties of Ce³⁺/Mn²⁺ ions-doped Ca₅(PO₄)₃F.Materials Research Bulletin, 2014, 56: 65-70.

[208]Li, Kai; He, Chaozheng; Jiao, Menggai; Wang, Ying*; Wu, Zhijian*. A first-principles study on the role of hydrogen in early stage of graphene growth during the CH₄ dissociation on Cu(111) and Ni(111) surfaces.Carbon, 2014, 74: 255-265.

[207]Jiao, Menggai; Qian, Hujun; Page, Alister*; Li, Kai; Wang, Ying*; Wu, Zhijian*; Irle, Stephan; Morokuma, Keiji. Graphene Nucleation from Amorphous Nickel Carbides: QM/MD Studies on the Role of Subsurface Carbon Density. Journal of Physical Chemistry C, 2014, 118(20): 11078-11084.

[206]Geng, Dongling; Li, Kai; Lian, Hongzhou; Shang, Mengmeng; Zhang, Yang; Wu, Zhijian; Lin, Jun*. Color-Tunable Luminescence of Y₄Si₂N₂O₇:Ce³⁺, Tb³⁺, Dy³⁺ Phosphors Prepared by the Soft-Chemical Ammonolysis Method. European Journal of Inorganic Chemistry, 2014, 2014(11): 1955-1964.

[205]Shang, Xiao-Hong*; Liu, Yu-Qi; Su, Juan-Juan; Gahungu, Godefroid; Qu, Xiao-Chun; Wu, Zhi-Jian. Theoretical Study on the Electronic Structures and Optical Properties of Blue-Green and Blue Phosphorescent Iridium(III) Complexes with Tetraphenylimidodiphosphinate Ligand. International Journal of Quantum Chemistry, 2014, 114(3): 183-191.

[204]Wang, Hui; Yao, Yansun*; Si, Yanling; Wu, Zhijian; Vaitheeswaran, G.. Hidden Thermodynamic Ground State of Calcium Diazenide.Journal of Physical Chemistry C, 2014, 118(1): 650-656.

[203]Liu, Chun-Guang; Gao, Ming-Li; Wu, Zhi-Jian*. Computational study on redox-switchable second-order nonlinear optical properties of ferrocene-tetrathiafulvalene hybrid. RSC Advances, 2014, 4(72): 38300-38309.

[202]Ma, Lisha; Zhang, Qiancheng; Cheng, Lin*; Wu, Zhijian; Yang, Jucai. DFT studies on the mechanism of veratryl alcohol oxidation catalyzed by Cu-phen complexes.RSC Advances, 2014, 4(58): 30558-30565.

[201]Fu, Zuoling*; Wang, Xiaojie; Yang, Yanmin; Wu, Zhijian; Duan, Defang; Fu, Xihong.. Hydrothermal synthesis, electronic structure and tunable luminescence of single-phase Ca₅(PO₄)₃F:Tb³⁺, Eu³⁺ microrods.Dalton Transactions, 2014, 43(7): 2819-2827.

[200]Hou, Li*; Cui, Shaobo; Fu, Zuoling; Wu, Zhijian; Fu, Xihong; Jeong, Jung Hyun. Facile template free synthesis of KLa(MoO₄)₂: Eu³⁺, Tb³⁺ microspheres and their multicolor tunable luminescence. Dalton Transactions, 2014, 43(14): 5382-5392.

[199]Wang, Ying; Page, Alister J.; Li, Hai-Bei; Qian, Hu-Jun; Jiao, Meng-gai; Wu, Zhi-Jian; Morokuma, Keiji*; Irle, Stephan*. Step-edge self-assembly during graphene nucleation on a nickel surface: QM/MD simulations.Nanoscale, 2014, 6(1): 140-144.

[198]Cai, Bin; Wang, Jing; Gan, Shiyu; Han, Dongxue; Wu, Zhijian; Niu, Li*. A distinctive red Ag/AgCl photocatalyst with efficient photocatalytic oxidative and reductive activities. Journal of Materials Chemistry A, 2014, 2(15): 5280-5286.
 
[197]Zhang, Shuai; Si, Yanling*; Wu, Zhijian. Theoretical study on the effect of different substituents on the electronic structures and photophysical properties of phosphorescent Ir(III) complexes.RSC Advances, 2014, 4(31): 15849-15855.
 
[196]Liu, Yuqi; Sun, Xiaobo; Si, Yanling; Qu, Xiaochun; Wang, Ying*; Wu, Zhijian. Tuning the electronic properties and quantum efficiency of blue Ir(III) carbene complexes via different azole-pyridine-based (NN)-N-boolean AND ' ligands.
RSC Advances, 2014, 4(12): 6284-6292.

[195]Si, Yanling; Sun, Xiaobo; Liu, Yuqi; Qu, Xiaochun; Wang, Ying*; Wu, Zhijian. A DFT/TDDFT study on the effect of CN substitution on color tuning and phosphorescence efficiency of a series of Ir(III) complexes with phosphine- silanolate ligands.Dalton Transactions, 2014, 43(2): 714-721.

[194]Zu, Ningning; Wang, Jing; Wang, Ying*; Wu, Zhijian*. Insulator-half metal transition driven by hole doping: a density functional study of Sr-doped La₂VMnO_6.Dalton Transactions, 2014, 43(23): 8698-8702.

[193]Zhou, Zhong-Jun; Yu, Guang-Tao; Ma, Fang; Huang, Xu-Ri*; Wu, Zhi-Jian; Li, Zhi-Ru. Theoretical investigation on nonlinear optical properties of carbon nanotubes with Stone-Wales defect rings.Journal of Materials Chemistry C, 2014, 2(2): 306-311.

[192]Qu, Xiaochun; Liu, Yuqi; Si, Yanling; Wu, Xue*; Wu, Zhijian. A theoretical study on supramolecularly-caged positively charged iridium(III) 2-pyridyl azolate derivatives as blue emitters for light-emitting electrochemical cells.Dalton Transactions, 2014, 43(3): 1246-1260.

[191]Si, Yanling; Liu, Yuqi; Gahungu, Godefroid; Qu, Xiaochun; Wu, Zhijian*. Theoretical study on the influence of different N boolean AND N ligands on the electronic structures and optoelectronic properties of heteroleptic Iridium(III) complexes.Molecular Physics, 2013, 111(24): 3716-3725.

[190]Shang, Xiaohong; Han, Deming; Li, Dongfeng; Guan, Shuang; Wu, Zhijian*. Theoretical study on the electronic structures and photophysical properties of a series of Ir(III) complexes based on substituted 2-(pyrazol-3-yl)pyridine ligand.Chemical Physics Letters, 2013, 588: 68-75.

[189]Zhou, Zhong-Jun; Li, Hui; Huang, Xu-Ri*; Wu, Zhi-Jian; Ma, Fang; Li, Zhi-Ru. The structure and large nonlinear optical properties of a novel octupolar electride Li@3(6)Adz.Computational and Theoretical Chemistry, 2013, 1023: 99-103.

[188]Li, Kai; Jiao, Menggai; Wang, Ying*; Wu, Zhijian*. CH₄ dissociation on NiM(111) (M = Co, Rh, Ir) surface: A first-principles study.Surface Science, 2013, 617: 149-155.

[187]Shang, Xiaohong; Liu, Yuqi; Qu, Xiaochun; Wu, Zhijian*. Theoretical study on electronic structures and optical properties of blue phosphorescent Iridium(III) complexes with (CN)-N-boolean AND and (NN)-N-boolean AND ligands.Journal of Luminescence, 2013, 143: 402-408.

[186]Wang, Jing; Sun, Xiaobo; Zu, Ningning; Wu, Zhijian*. Pressure induced semiconductor to half metal transition in Sr₂NiReO_6.Journal of Applied Physics, 2013, 114(16): 163705.

[185]Song, Ming-Xing; Hao, Zhao-Min; Wu, Zhi-Jian; Song, Shu-Yan; Zhou, Liang; Deng, Rui-Ping; Zhang, Hong-Jie*. Density functional theory and time-dependent density functional theory study on a series of iridium complexes with tetraphenylimidodiphosphinate ligand.Journal of Physical Organic Chemistry, 2013, 26(10): 840-848.

[184]Zhou Zhong-Jun; Li Xiao-Ping; Huang Xu-Ri*; Wu Zhi-Jian; Li Zhi-Ru. Theoretical Study on Second-order Nonlinear Optical Response of Lithiation Boron Nitride Nanotube.Chemical Journal of Chinese Universities, 2013, 34(9): 2152-2157.

[183]Wang, Jing; Zu, Ningning; Wang, Ying*; Wu, Zhijian*. Coulomb-enhanced spin-orbit coupling and semiconductor to half-metal transition under pressure in Sr₂CrReO_6.Physica Status Solidi-Rapid Research Letters, 2013, 7(8): 583-586.

[182]Wang, J.; Zu, N. N.; Wang, Y.*; Wu, Z. J.*. Half metal to insulator transition driven by electron doping in Ba₂FeReO₆. Journal of Magnetism and Magnetic Materials, 2013, 339: 163-167.

[181]Qu, Xiaochun; Liu, Yuqi; Godefroid, Gahungu; Si, Yanling; Shang, Xiaohong; Wu, Xue*; Wu, Zhijian. Theoretical Study on Cationic Iridium(III) Complexes with a Diphosphane Ligand - Geometry, Electronic Properties, and Application for Light-Emitting Electrochemical Cells.European Journal of Inorganic Chemistry, 2013, (19): 3370-3383.

[180]Tong, Jing; Li, Ying; Wu, Di*; Wu, Zhi-Jian. Theoretical study of substitution effect in superalkali OM3 (M = Li, Na, K).Chemical Physics Letters, 2013, 575: 27-31.

[179]Song, Ming-Xing*; Hao, Zhao-Min; Wu, Zhi-Jian; Song, Shu-Yan; Zhou, Liang; Deng, Rui-Ping; Zhang, Hong-Jie. Efficient blue-emitting Ir(III) complexes with phenyl-methyl-benzimidazolyl and picolinate ligands: A DFT and time-dependent DFT study.International Journal of Quantum Chemistry, 2013, 113(11): 1641-1649.

[178]Li, Kai; Zhou, Zhongjun; Wang, Ying*; Wu, Zhijian*. A theoretical study of CH4 dissociation on NiPd(111) surface.Surface Science, 2013, 612: 63-68.

[177]Zhang, Meiguang; Yin, Ketao; Zhang, Xinxin; Wang, Hui*; Li, Quan; Wu, Zhijian. Structural and electronic properties of sodium azide at high pressure: A first principles study.Solid State Communications, 2013, 161: 13-18.

[176]Zu, Ningning; Wang, Jing; Wu, Zhijian*. Pressure-Induced Half-Metallic Ferrimagnetism in La₂VMnO_6.Journal of Physical Chemistry C, 2013, 117(14): 7231-7235.

[175]Shang, Xiaohong; Han, Deming; Li, Dongfeng; Wu, Zhijian*. Theoretical study of injection, transport, absorption and phosphorescence properties of a series of heteroleptic iridium(III) complexes in OLEDs.Chemical Physics Letters, 2013, 565: 12-17.

[174]Wang, Jing; Zu, Ningning; Solovyev, Igor V.; Wu, Zhijian*. Ni₆Cr₅MoO₁₈: A compensated half metal predicted from first-principles.Journal of Applied Physics, 2013, 113(4): 1-5.

[173]Zhang, Meiguang*; Yan, Haiyan; Wei, Qun; Wang, Hui; Wu, Zhijian. Novel high-pressure phase with pseudo-benzene "N₆" molecule of LiN_3.EPL, 2013, 101(2): 26004.

[172]Song wei; Jiao Menggai; Li Kai; Wang Ying*; Wu Zhijian*. Theoretical Study onthe Interaction of Pristine, Defective and Strained Graphene with Fen and Nin (n=13, 38, 55) Clusters.Chemical Physics Letters, 2013, 588: 203-207.

[171]Si, Yanling; Liu, Yuqi; Qu, Xiaochun; Wang, Ying*; Wu, Zhijian*. Theoretical study on the effect of N-substitution on the electronic structures and photophysical properties of phosphorescent Ir(III) complexes.Dalton Transactions, 2013, 42(39): 14149-14157.

[170]Cai, Bin; Wang, Jing; Han, Dongxue*; Gan, Shiyu; Zhang, Qixian; Wu, Zhijian; Niu, Li. Ternary alloyed AgCl_xBr_1-x nanocrystals: facile modulation of electronic structures toward advanced photocatalytic performance.Nanoscale, 2013, 5(22): 10989-10995.
 
[169]Zhao Li-Kai; Zhao Er-Jun*; Wu Zhi-Jian. First-principles calculations of structural thermodynamic and mechanical properties of 5d transitional metal diborides.Acta Physica Sinica, 2013, 62(4): 046201.

[168]Liu, Yuqi; Sun, Xiaobo; Gahungu, Godefroid; Qu, Xiaochun; Wang, Ying*; Wu, Zhijian*. DFT/TDDFT investigation on the electronic structures and photophysical properties of phosphorescent Ir(III) complexes with conjugated/non-conjugated carbene ligands.JOURNAL OF MATERIALS CHEMISTRY C, 2013, 1(23): 3700-3709.

[167]Liu, Xiaoting; Zhang, Jilong; Li, Kai; Sun, Xiaobo; Wu, Zhijian*; Ren, Aimin; Feng, Jikang. New insights into two-photon absorption properties of functionalized aza-BODIPY dyes at telecommunication wavelengths: a theoretical study.Physical Chemistry Chemical Physics, 2013, 15(13): 4666-4676.

[166]Tong, Jing; Wu, Di; Li, Ying; Wang, Ying*; Wu, Zhijian*.Superalkali character of alkali-monocyclic (pseudo)oxocarbon clusters.Dalton Transactions, 2013, 42(27): 9982-9989.

[165]Tong, Jing; Wu, Zhijian*; Li, Ying; Wu, Di*. Prediction and characterization of novel polynuclear superalkali cations.Dalton Transactions, 2013, 42(2): 577-584.

[164]Liu, Yuqi; Gahungu, Godefroid; Sun, Xiaobo; Qu, Xiaochun; Wu, Zhijian*. Effects of N-Substitution on Phosphorescence Efficiency and Color Tuning of a Series of Ir(III) Complexes with a Phosphite Tripod Ligand: A DFT/TDDFT Study.Journal of Physical Chemistry C, 2012, 116(50): 26496-26506.

[163]Lang, Zhong-Ling; Guan, Wei*; Wu, Zhi-Jian; Yan, Li-Kai; Su, Zhong-Min. Building blocks and formation thermodynamics of alpha-Keggin-type [PW12O40](3-) anion.Computational and Theoretical Chemistry, 2012, 999: 66-73.

[162]Zhang Yibo; Wang Deqiang; Wang Jing; Chen Qufei; Zhang Zhendong; Pan Xiqiang; Miao Zhenzhen; Zhang Bin; Wu Zhijian; Yang Xiangguang*. BiMnO₃ Perovskite Catalyst for Selective Catalytic Reduction of NO with NH₃ at Low Temperature.Chinese Journal of Catalysis, 2012, 33(9): 1448-1454.

[161]Su, Juanjuan; Sun, Xiaobo; Gahungu, Godefroid; Qu, Xiaochun; Liu, Yuqi; Wu, Zhijian*. Theoretical study on photophysical properties of cyclometalated cationic iridium(III) complexes containing dipyrido[3,2-f:2 ',3 '-h]quinoxaline ligand.Synthetic Metals, 2012, 162(15-16): 1392-1399.

[160]Wang, J.; Wu, Z. J.*.Half metallic character of NiMoO₃ driven by the electron correlation and spin-orbit coupling.
Applied Physics Letters, 2012, 101(4): 424141-424144.

[159]Godefroid, Gahungu; Su Juanjuan; Liu Yuqi; Qu Xiaochun; Si Yanling; Shang Xiaohong; Wu Zhijian*. Combined Effects of Stereoisomeric and Steric Factors on Electronic and Photophysical Properties of Bis-cyclometalated Ir(III) Complexes Containing 2,5-Diaryl-1,3,4-oxadiazole Based and Picolinate Ligands.Journal of Physical Chemistry C, 2012, 116(27): 14575-14583.

[158]Wang, Jing; Li, Kai; Yu, Bing; Wu, Zhijian*. Theoretical investigation on the magnetic and electronic properties of La₂NiIrO_6.Computational Materials Science, 2012, 60: 149-152.

[157]Tong, Jing; Li, Ying; Wu, Di*; Wu, Zhi-Jian*. Theoretical Study on Polynuclear Superalkali Cations with Various Functional Groups as the Central Core.Inorganic Chemistry, 2012, 51(11): 6081-6088.

[156]Cheng, Lin*; Li, Jie; Li, Jianing; Zheng, Hongna; Wu, Zhijian. DFT Studies on the Mechanism of Alcohol Oxidation Catalyzed by the NiIII/bipy Complex.European Journal of Inorganic Chemistry, 2012, (14): 2353-2358.

[155]Li, Quan; Zhou, Dan; Wang, Hui*; Chen, Wanjin; Wu, Baojia; Wu, Zhijian; Zheng, Weitao. Crystal and electronic structures of superhard B₂CN: An ab initio study.Solid State Communications, 2012, 152(2): 71-75

[154]Li, Quan; Liu, Hanyu; Zhou, Dan; Zheng, Weitao; Wu, Zhijian*; Ma, Yanming. A novel low compressible and superhard carbon nitride: Body-centered tetragonal CN_2. Physical Chemistry Chemical Physics, 2012, 14(37): 13081-13087.

[153]Guan, Wei; Wu, Zhijian*; Su, Zhongmin*. DFT study of ionic peapod structures from single-walled carbon nanotubes and Lindqvist tungstates.Dalton Transactions, 2012, 41(9): 2798-2803.

[152]Liu, Yuqi; Gahungu, Godefroid; Sun, Xiaobo; Su, Juanjuan; Qu, Xiaochun; Wu, Zhijian*. Theoretical study on the influence of ancillary and cyclometalated ligands on the electronic structures and optoelectronic properties of heteroleptic iridium(III) complexes.Dalton Transactions, 2012, 41(25): 7595-7603.

[151]Wu, Chaoyong; Wang, Jinyao; Chang, Pingjing; Cheng, Haiyang; Yu, Yancun; Wu, Zhijian; Dong, Dewen; Zhao, Fengyu*.Polyureas from diamines and carbon dioxide: synthesis, structures and properties.Physical Chemistry Chemical Physics, 2012, 14(2): 464-468.

[150]Godefroid, Gahungu; Su Juanjuan; Qu Xiaochun; Liu Yuqi; Si Yanling; Shang Xiaohong; Wu Zhijian*. Shedding light on unusual photophysical properties of bis-cyclometalated iridium(III) complexes containing 2,5-diaryl-1,3,4-oxadiazole-based and acetylacetonate ligands.Dalton Transactions, 2012, 41(34): 10228-10237.

[149]Wang, Jing; Meng, Jian; Wu, Zhijian*. Theoretical Insights on the Electron Doping and Curie Temperature in La-Doped Sr₂CrWO_6.Journal of Computational Chemistry, 2011, 32(15): 3313-3318.

[148]Wang, Jinyao; Wu, Zhijian*; Zhao, Fengyu. A study of solvation of o-/m-hydroxybenzoic acid in supercritical CO₂-methanol co-solvent system based on intermolecular interaction by molecular dynamics simulation.Journal of Supercritical Fluids, 2011, 58(2): 272-278.

[147]Wang, Jing; Sun, Xiaobo; Wu, Zhijian*. The Influence of Antisite Defects on the Half-Metallic Properties in Disordered LaSrVMoO_6.Journal of Physical Chemistry C, 2011, 115(28): 13907-13910.

[146]Shi, Lili; Su, Juanjuan; Wu, Zhijian*. First-Principles Studies on the Efficient Photoluminescent Iridium(III) Complexes with C boolean AND N=N Ligands.Inorganic Chemistry, 2011, 50(12): 5477-5484.

[145]Li, Xiao-Na; Wu, Zhi-Jian; Li, Xi-Yan; Zhang, Hong-Jie*; Liu, Xiao-Juan. Theoretical Study on Phosphorescence Efficiency and Color Tuning from Orange to Blue-Green of Ir(III) Complexes Based on Substituted 2-Phenylimidazo[1,2-a]pyridine Ligand.Journal of Computational Chemistry, 2011, 32(6): 1033-1042.

[144]Wang, Meiyan; Cheng, Lin; Wang, Jinping; Wu, Zhijian*.Mechanism of Methylacetylene Bisselenation Catalyzed by Palladium Complex from Density Functional Study.Journal of Computational Chemistry, 2011, 32(6): 1170-1177.

[143]Lv, Shuhui; Li, Hongping; Han, Deming; Wu, Zhijian; Liu, Xiaojuan*; Meng, Jian*. A better ferrimagnetic half-metal LuCu₃Mn₄O₁₂: Predicted from first-principles investigation.Journal of Magnetism and Magnetic Materials, 2011, 323(5): 416-421.

[142]Yoshida, Hiroshi; Kato, Katsumasa; Wang, Jinyao; Meng, Xiangchun; Narisawa, Satomi; Fujita, Shin-ichiro; Wu, Zhijian; Zhao, Fengyu; Arai, Masahiko*. Hydrogenation of Nitrostyrene with a Pt/TiO₂ Catalyst in CO₂-Dissolved Expanded Polar and Nonpolar Organic Liquids: Their Macroscopic and Microscopic Features.Journal of Physical Chemistry C, 2011, 115(5): 2257-2267.

[141]Wang, Jing; Meng, Jian; Wu, Zhijian*.First principles investigations on the half metallic properties of Sr₂MOsO₆ (M = V, Mn, Fe, Co).Chemical Physics Letters, 2011, 501(4-6): 324-329.

[140]Li, Xiao-Na; Wu, Zhi-Jian; Zhou, Liang; Liu, Xiao-Juan; Zhang, Hong-Jie*. Theoretical investigation on electronic structure and luminescent properties of 6-phenyl-4-(p-R-phenyl)-2,2 '-bipyridyl (R = Me, COOMe, P(O)(OEt)(2)) (C boolean AND N boolean AND N) platinum(II) R '(R ' = Cl or C CPh) complexes.Organic Electronics, 2011, 12(1): 51-61.

[139]Su, Juanjuan; Shi, Lili; Sun, Xiaobo; Guan, Wei; Wu, Zhijian*. DFT/TDDFT Study on the electronic structures and optoelectronic properties of several red-emitting osmium(II) complexes with different P boolean AND P ancillary ligands. Dalton Transactions, 2011, 40(42): 11131-11137.

[138]Lue, Minfeng; Li, Junjie; Zou, Heng; Wu, Zhijian; Meng, Jian*. Structure distortion and magnetism in double perovskites Ca_2-xLa_xFeReO₆ (0 <= x <= 0.8).Journal of Solid State Chemistry, 2010, 183(12): 2937-2944.

[137]Zhao, Erjun; Wang, Jinping; Wu, Zhijian. Structural Stability and Phase Transition in OsC and RuC.Journal of Computational Chemistry, 2010, 31(16): 2883-2888.

[136]Cheng, Lin; Wang, Jinping; Wang, Meiyan; Wu, Zhijian*. Mechanistic Insight into the Alcohol Oxidation Mediated by an Efficient Green [CuBr(2)(2,2 '-bipy)]-TEMPO Catalyst by Density Functional Method.Inorganic Chemistry, 2010, 49(20): 9392-9399.

[135]Lv, Shuhui; Li, Hongping; Liu, Xiaojuan*; Han, Deming; Wu, Zhijian; Meng, Jian*. A New Half-Metallic Ferromagnet La₂NiFeO₆: Predicted from First-Principles Calculations.Journal of Physical Chemistry C, 2010, 114(39): 16710-16715.

[134]Bi, Yanfeng; Liao, Wuping; Xu, Guancheng; Deng, Ruiping; Wang, Meiyan; Wu, Zhijian; Gao, Song; Zhang, Hongjie. Three p-tert-Butylthiacalix[4]arene-Supported Cobalt Compounds Obtained in One Pot Involving In Situ Formation of N₆H₂ Ligand. Inorganic Chemistry, 2010, 49(17): 7735-7740.
 
[133]Li, Xiao-Na; Wu, Zhi-Jian; Liu, Xiao-Juan; Zhang, Hong-Jie. Origin of Rare and Highly Efficient Phosphorescent and Electroluminescent Iridium(III) Complexes Based on C boolean AND N=N Ligands, A Theoretical Explanation.Journal of Physical Chemistry A, 2010, 114(34): 9300-9308.

[132]Lv, Shuhui; Liu, Xiaojuan; Li, Hongping; Wu, Zhijian; Meng, Jian*. Magnetic and electronic structures of Ba₂MnMoO₆ from first-principles calculations.Computational Materials Science, 2010, 49(2): 266-269.

[131]Song, Weiyu; Wang, Jing; Meng, Jian; Wu, Zhijian*.Half Metallic Properties of LaSrVMoO_6. Journal of Computational Chemistry, 2010, 31(9): 1795-1798.

[130]Zhao, Erjun; Wang, Jinping; Meng, Jian; Wu, Zhijian. Phase Stability and Mechanical Properties of Rhenium Borides by First-Principles Calculations.Journal of Computational Chemistry, 2010, 31(9): 1904-1910.

[129]Wang, Jinyao; Wang, Meiyan; Hao, Jianmin; Fujita, Shin-ichiro; Arai, Masahiko; Wu, Zhijian; Zhao, Fengyu. heoretical study on interaction between CO₂ and carbonyl compounds: Influence of CO₂ on infrared spectroscopy and activity of C = O.Journal of Supercritical Fluids, 2010, 54(1): 9-15.

[128]Shi, Lili; Hong, Bo; Guan, Wei; Wu, Zhijian; Su, Zhongmin. DFT/TD-DFT Study on the Electronic Structures and Optoelectronic Properties of Several Blue-Emitting Iridium(III) Complexes.Journal of Physical Chemistry A, 2010, 114(24): 6559-6564.

[127]Wang, Jing; Song, Weiyu; Wu, Zhijian*. The influence of electron correlation and spin-orbit coupling on the half metallic properties of LaSrMoReO₆, LaSrMoTcO₆ and LaSrVOsO₆.Chemical Physics Letters, 2010, 492(4-6): 241-245.

[126]Wang, Jinyao; Zhao, Fengyu; Wu, Zhijian. A study of solvation of benzaldehyde and cinnamaldehyde in CO₂ by molecular dynamics simulation.Chemical Physics Letters, 2010, 492(1-3): 49-54.

[125]Zhao, Erjun; Wang, Jinping; Wu, Zhijian. Displacive phase transition, structural stability, and mechanical properties of the ultra-incompressible and hard MoN by first principles. Physica Status Solidi B-Basic Solid State Physics, 2010, 247(5): 1207-1213.

[124]Li, Xiao-Na; Wu, Zhi-Jian; Zhang, Hong-Jie. Comparative study of electronic structure and optical properties of a series of Pt(II) complexes containing different electron-donating and -withdrawing groups: a DFT study.Journal of Physical Organic Chemistry, 2010, 23(3): 181-189.

[123]Song, Weiyu; Wang, Jing; Meng, Jian; Wu, Zhijian*. Strong electron correlation effect of Ru 4d electrons in La₂NiRuO₆ and La₂ZnRuO_6.Chemical Physics Letters, 2010, 486(1-3): 27-31.

[122]Zhao, Erjun; Wang, Jinping; Meng, Jian; Wu, Zhijian. Structural, mechanical and electronic properties of 4d transition metal mononitrides by first-principles.Computational Materials Science, 2010, 47(4): 1064-1071.

[121]Wang, Jinping*; Song, Weiyu; Wu, Zhijian*. First principles investigation on the electronic and magnetic properties of Sr₂NiReO_6.Physica Status Solidi B-Basic Solid State Physics, 2010, 247(1): 194-197.

[120]Hong, B.; Cheng, L.; Wang, M. Y.; Wu, Z. J.. Electronic structures and chemical bonding in 4d-and 5d-transition metal mononitrides.Molecular Physics, 2010, 108(1): 25-33.

[119]Shi, Li-Li; Geng, Yun; Gao, Hong-Ze; Su, Zhong-Min; Wu, Zhi-Jian*.Theoretical study on the electron transfer and phosphorescent properties of iridium(III) complexes with 2-phenylpyridyl and 8-hydroxyquinolate ligands.Dalton Transactions, 2010, 39(33): 7733-7740.

[118]Cheng, Lin; Wang, Jinping; Wang, Meiyan; Wu, Zhijian*. Mechanistic insight into alcohol oxidation mediated by an efficient green Cu-II-bipy catalyst with and without TEMPO by density functional methods.Dalton Transactions, 2010, 39(22): 5377-5387.

[117]Cheng, Lin; Wang, Jinping; Wang, Meiyan; Wu, Zhijian*. Theoretical studies on the reaction mechanism of alcohol oxidation by high-valent iron-oxo complex of non-heme ligand.Physical Chemistry Chemical Physics, 2010, 12(16): 4092-4103.

[116]Zhao, Erjun; Meng, Jian; Ma, Yanming*; Wu, Zhijian. Phase stability and mechanical properties of tungsten borides from first principles calculations.Physical Chemistry Chemical Physics, 2010, 12(40): 13158-13165.

[115]Lue Minfeng; Wu Zhijian; Meng Jian. Structure and magnetic properties of new compounds CdYFeWO_7. Journal of Rare Earths, 2009, 27(6): 1008-1012.

[114]Cai, Jun; Wu, Zhijian. SOLVENT AND SUBSTITUENT EFFECTS ON THE INTRAMOLECULAR AMIDE HYDROLYSIS OF N-METHYLMALEAMIC ACID.Journal of Theoretical and Computational Chemistry, 2009, 8(6): 1217-1226.

[113]Zhao, Erjun; Hong, Bo; Meng, Jian; Wu, Zhijian. First Principles Investigation on the Ultra-Incompressible and Hard TaN.Journal of Computational Chemistry, 2009, 30(14): 2358-2363.

[112]Song, Weiyu; Wang, Jing; Wu, Zhijian. Half metallic properties of Sr₂CuOsO_6.Chemical Physics Letters, 2009, 482(4-6): 246-248.

[111]Cai, Jun; Zhao, Erjun; Wu, Zhijian. First principles investigation on the structural, mechanical and electronic properties of OsC_2.Computational Materials Science, 2009, 46(4): 1098-1101.

[110]Li, Xiao-Na; Wu, Zhi-Jian; Zhang, Hong-Jie; Si, Zhen-Jun; Zhou, Liang; Liu, Xiao-Juan. The Reasons for Ligand-Dependent Quantum Yields and Absorption Spectrum of Four Polypyridylruthenium(II) Complexes with a Tetrazolate-Based Ligand: TDDFT Study.European Journal of Inorganic Chemistry, 2009, (27): 4052-4061.

[109]Sun, Xiaobo; Wang, Jinping; Wu, Zhijian. Chemical Bonding and Electronic Structure of 4d-Metal Monosulfides.
Journal of Cluster Science, 2009, 20(3): 525-534.

[108]Li, Xiao-Na; Wu, Zhi-Jian; Si, Zhen-Jun; Zhang, Hong-Jie; Zhou, Liang; Liu, Xiao-Juan. Injection, Transport, Absorption and Phosphorescence Properties of a Series of Blue-Emitting Ir(III) Emitters in OLEDs: a DFT and Time-Dependent DFT Study.Inorganic Chemistry, 2009, 48(16): 7740-7749.

[107]Xiang, Hongping; Wang, Jinping; Meng, Jian; Wu, Zhijian. Ferrimagnetic and semiconducting CaCu₃Fe₂Sb₂O₁₂ by first principles.Computational Materials Science, 2009, 46(2): 307-309.

[106]Wang, Meiyan; Cheng, Lin; Hong, Bo; Wu, Zhijian. Reaction Mechanism of Palladium-Catalyzed Silastannation of Allenes by Density Functional Theory.Journal of Computational Chemistry, 2009, 30(9): 1521-1531.

[105]Li, Xiao-Na; Wu, Zhi-Jian; Liu, Xiao-Juan; Zhang, Hong-Jie. Theoretical studies on electronic structures, spectra and charge transporting properties of a series of Pt((CN)-N-Lambda)(2) complexes.Synthetic Metals, 2009, 159(11): 1090-1098.

[104]Li, Dongmei; Wang, Meiyan; Wu, Junfeng; Zhang, Quanxin; Luo, Yanhong; Yu, Zhexun; Meng, Qingbo; Wu, Zhijian. Application of a New Cyclic Guanidinium Ionic Liquid on Dye-Sensitized Solar Cells (DSCs).Langmuir, 2009, 25(8): 4808-4814.

[103]Zhao, Erjun; Wang, Jinping; Meng, Jian; Wu, Zhijian*. Ab initio study on the electronic and mechanical properties of ReB and ReC.Journal of Solid State Chemistry, 2009, 182(4): 960-965.

[102]Song, Weiyu; Zhao, Erjun; Meng, Jian; Wu, Zhijian. Near compensated half-metal in Sr₂NiOsO_6.Journal of Chemical Physics, 2009, 130(11): 114707.

[101]Wang, Meiyan; Cheng, Lin; Hong, Bo; Wu, Zhijian. Regioselective Bis-Selenation of Allenes Catalyzed by Palladium Complexes: A Theoretical Study.Organometallics, 2009, 28(5): 1506-1513.

[100]Xiang, H. P.; Liu, X. J.; Meng, J.; Wu, Z. J.. Structural stability and magnetic coupling in CaCu₃Co₄O₁₂ from first principles.Journal of Physics: Condensed Matter , 2009, 21(4): 045501.

[99]Liu, Yabing; Liao, Wuping; Bi, Yanfeng; Wang, Meiyan; Wu, Zhijian; Wang, Xiaofei; Su, Zhongmin; Zhang, Hongjie. 1,2,3,4-Alternate double cone conformational extreme in the supramolecular assemblies of p-sulfonatocalix[8]arene.
CrystEngComm, 2009, 11(9): 1803-1806.

[98]Li, Xiao-Na; Wu, Zhi-Jian; Si, Zhen-Jun; Liang-Zhou; Liu, Xiao-Juan; Zhang, Hong-Jie. Effect of secondary ligands' size on energy transfer and electroluminescent efficiencies for a series of europium(III) complexes, a density functional theory study.Physical Chemistry Chemical Physics, 2009, 11(42): 9687-9695.

[97]Li, Xiao-Na; Wu, Zhi-Jian; Zhang, Hong-Jie; Liu, Xiao-Juan; Zhou, Liang; Li, Zhe-Feng; Si, Zhen-Jun. Different electronic structures and spectroscopic properties of cationic [M(ppy)₂(N boolean AND N)]⁺ (M = Rh, Ir; N boolean AND N = Hcmbpy, H₂dcbpy), a DFT study.Physical Chemistry Chemical Physics, 2009, 11(29): 6051-6059.

[96]Cheng, Lin; Wang, Jinping; Wang, Meiyan; Wu, Zhijian. Theoretical studies on the reaction mechanism of oxidation of primary alcohols by Zn/Cu(II)-phenoxyl radical catalyst.Dalton Transactions, 2009, (17): 3286-3297.

[95]Wang, Meiyan; Cheng, Lin; Wu, Zhijian. Theoretical Studies on the Reaction Mechanism of Platinum-Catalyzed Diboration of Allenes.ORGANOMETALLICS, 2008, 27(24): 6464-6471.

[94]Zhao, Erjun; Wu, Zhijian. Structural, electronic and mechanical properties of ReN₂ from first principles.Computational Materials Science, 2008, 44(2): 531-535.

[93]Li, Xiaona; Liu, Xiaojuan; Wu, Zhijian; Zhang, Hongjie. DFT/TDDFT Studies on the Electronic Structures and Spectral Properties of Rhenium(I) Pyridinybenzoimidazole Complexes.Journal of Physical Chemistry A, 2008, 112(44): 11190-11197.

[92]Wu, Zhijian; Zhao, Erjun. Structural stability and electronic properties of Co₂N, Rh₂ and Ir₂N.Journal of Physics and Chemistry of Solids, 2008, 69(11): 2723-2727.

[91]Zhao, Erjun; Wu, Zhijian. Electronic and mechanical properties of 5d transition metal mononitrides via first principles.
Journal of Solid State Chemistry, 2008, 181(10): 2814-2827.

[90]Wu, Zhijian; Meng, Jian.Ab initio study on the physical properties of CoN₃ and RhN₃ with skutterudite structure. Computational Materials Science, 2008, 43(3): 495-500.

[89]Wang, M. Y.; Cheng, L.; Wu, Z. J.. Density functional study on the reaction mechanism of palladium-catalyzed addition of cyanoboranes to Alkynes.Journal of Computational Chemistry, 2008, 29(11): 1825-1839.

[88]Xu, Yuanhui; Hao, Xianfeng; Lue, Minfeng; Wu, Zhijian; Zhou, Defeng; Meng, Jian. Electronic and magnetic properties of YBa₂Fe₃O₈ from a first-principles study.SOLID STATE COMMUNICATIONS, 2008, 147(3-4): 130-133.

[87]Xiang, H. P.; Liu, X. J.; Hao, X. F.; Meng, J.; Wu, Z. J.Structural stability and electronic properties of Ba₂MIrO₆ (M = La, Y) by first principles.Journal of Alloys and Compounds, 2008, 457(1-2): 571-577.

[86]Hao, Xianfeng; Xu, Yuanhui; Lv, Minfeng; Zhou, Defeng; Wu, Zhijian; Meng, Jian. Charge, orbital, and magnetic ordering in YBaFe₂O₅ from first-principles calculations.Inorganic Chemistry, 2008, 47(11): 4734-4739.

[85]Xu, Yuanhui; Hao, Xianfeng; Lv, Minfeng; Wu, Zhijian; Zhou, Defeng; Meng, Jian. Magnetic structure and orbital ordering in tetragonal and monoclinic KCrF₃ from first-principles calculations.Journal of Chemical Physics, 2008, 128(16).

[84]Xiang, Hongping; Wu, Zhijian. Ab initio study on the electronic, magnetic, and mechanical properties of CaCu₃V₄O₁₂. Inorganic Chemistry, 2008, 47(7): 2706-2709.

[83]Hao, Xianfeng; Xu, Yuanhui; Wu, Zhijian; Zhou, Defeng; Liu, Xiaojuan; Meng, Jian. Elastic anisotropy of OsB₂ and RuB₂ from first-principles study.Journal of Alloys and Compounds, 2008, 453(1-2): 413-417.

[82]Wang, Meiyan; Cheng, Lin; Wu, Zhijian. Theoretical studies on the reaction mechanism of palladium(0)-catalyzed addition of thiocyanates to alkynes.Dalton Transactions, 2008, (29): 3879-3888.

[81]Zhao, Erjun; Xiang, Hongping; Meng, Jian; Wu, Zhijian. First-principles investigation on the elastic, magnetic and electronic properties of MFe₃N (M = Fe, Ru, Os).Chemical Physics Letters, 2007, 449(1-3): 96-100.

[80]Xiang, H. P.; Liu, X. J.; Zhao, E. J.; Meng, J.; Wu, Z. J.. Magnetic and electronic properties of CaCu₃Cr₄O₁₂ and CaCu₃Cr₂Sb₂O₁₂ by first-principles density functional calculation.Inorganic Chemistry, 2007, 46(23): 9575-9583.

[79]Cheng, L.; Wang, M. Y.; Wu, Z. J.; Su, Z. M.. Electronic structures and chemical bonding in 4d transition metal monohalides.Journal of Computational Chemistry, 2007, 28(13): 2190-2202. 

[78]Hao, Xianfeng; Xu, Yuanhui; Wu, Zhijian; Zhou, Defeng; Liu, Xiaojuan; Meng, Jian. Orbital ordering in Cs₂AgF4 from first principles.PHYSICAL REVIEW B, 2007, 76(5): 054426.

[77]Wu, Zhijian; Meng, Jian. Elastic and electronic properties of CoFe₃N, RhFe₃N, and IrFe₃N from first principles.
Applied Physics Letters, 2007, 90(24).

[76]Wu, Z. J.; Guan, W.; Meng, J.; Su, Z. M.. Density functional studies of diatomic LaO to LuO.Journal of Cluster Science, 2007, 18(2): 444-458.

[75]Hao, Xianfeng; Wu, Zhijian; Xu, Yuanhui; Zhou, Defeng; Liu, Xiaojuan; Meng, Jian.. Trends in elasticity and electronic structure of 5d transition metal diborides: first-principles calculations.JOURNAL OF PHYSICS-CONDENSED MATTER, 2007, 19(19): 196212.

[74]Wang, M. Y.; Liu, X. J.; Meng, J.; Wu, Z. J.  Interaction of H₂ with transition metal homonuclear dimers Cu₂, Ag₂, Au₂ and heteronuclear dimers PdCu, PdAg and PdAu. Journal of Molecular Structure (Theochem), 2007, 804(1-3): 47-55.

[73]Song, P.; Guan, W.; Yao, C.; Su, Z. M.; Wu, Z. J.; Feng, J. D.; Yan, L. K.  Electronic structures of 4d transition metal monoxides by density functional theory.THEORETICAL CHEMISTRY ACCOUNTS, 2007, 117(3): 407-415.

[72]Wang, Jinping; Sun, Xiaobo; Wu, Zhijian. Theoretical investigation of 5D-metal monocarbide.Journal of Cluster Science, 2007, 18(1): 333-344.

[71]Wu, Zhijian; Hao, Xianfeng; Liu, Xiaojuan; Meng, Jian. Structures and elastic properties of OsN₂ investigated via first-principles density functional calculations. Physical Review B, 2007, 75(5).

[70]Yao, C.; Guan, W.; Song, P.; Su, Z. M.; Feng, J. D.; Yan, L. K.; Wu, Z. J. Electronic structures of 5d transition metal monoxides by density functional theory. THEORETICAL CHEMISTRY ACCOUNTS, 2007, 117(1): 115-122.

[69]Xiang H. P., Liu X. J., Zhao E. J., Meng J., Wu Z. J .,* Ferrimagnetic and half-metallic CaCu₃Fe₄O₁₂: Prediction from first principles investigation, Applied Physics Letters, 2007, 91(1). 011903.

[68]Wu, Zhi-jian; Zhao, Er-jun; Xiang, Hong-ping; Hao, Xian-feng; Liu, Xiao-juan; Meng, Jian. Crystal structures and elastic properties of superhard IrN₂ and IrN₃ from first principles, Physical Review B, 2007, 76(5). 054115.

[67]Wu Z. J .,* Wang M. Y., Su Z. M.,* Electronic structures and chemical bonding in diatomic ScX to ZnX (X=S, Se, Te), Journal of Computational Chemistry, 2007, 28(3): 703-714.

[66]Xiang, Hongping; Liu, Xiaojuan; Zhao, Erjun; Meng, Jian; Wu, Zhijian. First-principles study on the conducting mechanism of the heavy-fermion system CaCu₃Ru₄O₁₂. Physical Review B, 2007, 76(15) 155103.

[65]Wu, ZJ; Kawazoe, Y.  Electron affinities and ionization potentials of 4d and 5d transition metal atoms by CCSD(T), MP₂ and density functional theory.Chemical Physics Letters, 2006, 423(1-3): 81-86.

[64]Wu Z. J .,* Su Z. M., Electronic structures and chemical bonding in transition metal monosilicides MSi (M=3d, 4d, 5d elements), Journal of Chemical Physics, 2006, 124(18):184306.

[63]Xiang H. P., Liu X. J., Wu Z. J .,* Meng J., Influence of Mn-O-Mn bond angle on the magnetic and electronic properties in YBaMn₂O₅, Journal of Physical Chemistry B, 110, 2606-2610(2006).

[62]Lu, MF; Wang, JP; Liu, JF; Song, W; Hao, MF; Zhou, DF; Liu, XJ; Wu, ZJ; Meng, J. An investigation of low-field magnetoresistance in the double perovskites Sr₂Fe_1-xZn_xMoO₆, x=0, 0.05, 0.15 and 0.25. JOURNAL OF PHYSICS-CONDENSED MATTER, 2006, 18(5): 1601-1612.

[61]Liu, Xiao-Juan; Xiang, Hong-Ping; Cai, Ping; Hao, Xian-Feng; Wu, Zhi-Jian; Meng, Jian. A first-principles study of the different magnetoresistance mechanisms in CaCu₃Mn₄O₁₂ and LaCu₃Mn₄O_12.Journal of Materials Chemistry, 2006, 16(43): 4243-4248.

[60]Hao, Xianfeng; Xu, Yuanhui; Wu, Zhijian; Zhou, Defeng; Liu, Xiaojuan; Cao, Xueqiang; Meng, Jian. Low-compressibility and hard materials ReB₂ and WB₂: Prediction from first-principles study.Physical Review B, 2006, 74(22).

[59]Lu, M. F.; Wang, J. P.; Liu, J. F.; Hao, X. F.; Zhou, D. F.; Wu, Z. J.; Meng, Jian. Improvement of low-field magnetoresistance and Curie temperature in the hole doping of double perovskites Sr₂FeMoO₆ polycrystals. APPLIED PHYSICS LETTERS, 2006, 89(9): 092505.

[58]Wang, Jinping; Sun, Xiaobo; Wu, Zhijian. Chemical bonding and electronic structure of 4d-metal monocarbides.Chemical Physics Letters, 2006, 426(1-3): 141-147.

[57]Wu, Z. J.; Kawazoe, Y.; Meng, J.. Geometries and electronic properties of Ta-n, TanO and TaOn (n=1-3) clusters. Journal of Molecular Structure (Theochem), 2006, 764(1-3): 123-132.

[56]Wang, MY; Wu, ZJ.Electronic structures of 3d-metal monolithides .JOURNAL OF CLUSTER SCIENCE, 2005, 16(4): 547-558.

[55]Liu, XJ; Wu, ZJ; Hao, XF; Xiang, HP; Meng, J. First-principles comparative study of the pressure-induced phase transition of NaSbO₃ and NaBiO_3.Chemical Physics Letters, 2005, 416(1-3): 7-13.

[54]Xiang, HP; Wu, ZJ; Meng, J. Theoretical investigation on the magnetic and electronic properties of Sr₂BMoO₆ (B = Fe, Co).Physica Status Solidi B-Basic Solid State Physics, 2005, 242(7): 1414-1421.

[53]Wu, ZJ; Gao, F; Wang, JP; Niu, CJ; Niu, YJ. Study on the interaction of lanthanum(III) with adrenaline.Journal of Coordination Chemistry, 2005, 58(6): 473-478.

[52]Wu, ZJ; Han, B; Dai, ZW; Jin, PC. Electronic properties of rhenium, osmium and iridium dimers by density functional methods.Chemical Physics Letters, 2005, 403(4-6): 367-371.

[51]Wang, JP; Niu, CJ; Wu, ZJ. Geometries and electronic structures of W-4 and W-4 clusters.INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2005, 101(3): 334-339.

[50]Wu Z. J .*, Density functional study of AuXq (X=O, S, Se, Te, q=+1, 0, -1) molecules, Journal of Physical Chemistry A, 109, 5951-5955(2005).

[49]Ma, XF; Wu, ZJ. Electronic structures of Al2W, AlW2 clusters and their anions.Journal of Molecular Structure (Theochem), 2004, 683(1-3): 231-234.

[48]Wu, ZJ; Zhang, HJ; Meng, J; Dai, ZW; Han, B; Jin, PC. Structural stability and electronic state of transition metal trimers.Journal of Chemical Physics, 2004, 121(10): 4699-4704.

[47]Jin, PC; Han, B; Dai, ZW; Wu, ZJ. Electronic structures of hafnium dimer and trimer by density functional theory.
Journal of Molecular Structure (Theochem), 2004, 680(1-3): 1-4.

[46]Shi, JS; Zhang, SY; Wu, ZJ. Ground state of lutetium dimer by density functional methods.Journal of Molecular Structure (Theochem), 2004, 677(1-3): 55-58.

[45]Wu Z. J .,* Shi J. S., Zhang S. Y., Zhang H. J., Density-functional study of lanthanum, ytterbium and lutetium dimers, Physical Review A, 2004, 69(6): 064502.

[44]Shi, JS; Zhou, SH; Wu, ZJ; Zhang, SY. Calculation of electrostatic energy H-e(fd) on 4f(N-1)5d configurations for heavy lanthanide ions.Journal of Rare Earths, 2003, 21: 10-15.

[43]Shi, JS; Wu, ZJ; Zhou, SH; Zhang, SY. Dependence of crystal field splitting of 5d levels on hosts in the halide crystals.
Chemical Physics Letters, 2003, 380(3-4): 245-250.

[42]Wu, ZJ; Zhou, SH; Zhang, SY. Theoretical investigations of La₂C₂ cluster.Journal of Rare Earths, 2003, 21(4): 492-493.

[41]Liu, DT; Zhang, SY; Wu, ZJ. Lattice energy estimation for inorganic ionic crystals.Inorganic Chemistry, 2003, 42(7): 2465-2469.

[40]Wu, ZJ; Ma, XF. Potential energy surface of aluminum and tungsten dimers.Chemical Physics Letters, 2003, 371(1-2): 35-39.

[39]Wu, ZJ; Zhou, SH; Shi, JS; Zhang, SY. Geometries and electronic properties of AunPdm (n=1-4, m =-1, 0, 1) clusters.Chemical Physics Letters, 2003, 368(1-2): 153-161.

[38]Wu Z. J ., Ban F., Boyd R. J.,* Modeling the reaction mechanism of amide hydrolysis in an N-(o-carboxybenzoyl)-L-amino acid, Journal of American Chemical Society, 125, 6994-7000(2003). 

[37]Wu, ZJ; Zhou, SH; Zhang, SY. Intramolecular amide hydrolysis in N-methylmaleamic acid revisited.Chinese Chemical Letters, 2002, 13(11): 1100-1102.

[36]Wu, ZJ; Zhang, SY; Zhang, HJ. Relationship between chemical bond parameters and superconducting temperature in HgBa₂Can-1CunO2n+2+delta (n=1, 2, 3, 4).Journal of Physics and Chemistry of Solids, 2002, 63(2): 193-196.

[35]Wu, ZJ; Yang, M; Zhang, SY. Calculation of chemical bond parameters in RBa₂Cu₄O₈(R = Dy,Ho,Er,Tm,Yb) and Y₂Ba₄Cu₇O_14.3.CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 2001, 22(4): 614-616.

[34]Wu, ZJ; Zhang, SY; Zhang, HJ. Covalency of Cu-O bonds in R123, R124, and Y247 (R = rare earth).Chemical Papers, 2001, 55(4): 217-220.

[33]Wu, ZJ; Zhang, SY. Valence of elements in HgBa₂Ca_n-1Cu_nO_2n+2+Δ (n=1, 2, 3, 4).Chinese Chemical Letters, 2000, 11(12): 1111-1112.

[32]Wu, ZJ; Zhang, SY. Chemical bond parameters in Sr₃MRhO₆ (M=rare earth).Chinese Chemical Letters, 2000, 11(8): 747-748

[31]Yu, YQ; Wu, ZJ; Zhang, SY. Concentration effects of Er³⁺ ion in YAG : Er laser crystals.Journal of Alloys and Compounds, 2000, 302(1-2): 204-208.

[30]Liu, YM; Han, JF; Wu, ZJ; Wang, Y; Yang, KY; Niu, CJ; Ni, JZ. Study on speciation of Pr(III) in human blood plasma by computer simulation.Chinese Chemical Letters, 2000, 11(3): 263-264.

[29]Gao, F; Han, JF; Wu, ZJ; Wang, Y; Yang, KY; Niu, CJ; Ni, JZ. Studies on the coordination of Pr(III) with adrenaline by potentiometry and absorption spectroscopy.Chinese Chemical Letters, 1999, 10(8): 677-678.

[28]Wu, ZJ; Zhang, SY. Calculation of chemical bond parameters in La_1-xCa_xCrO₃ (0.0 <= x <= 0.3).International Journal of Quantum Chemistry, 1999, 73(5): 433-437.

[27]Wu, ZJ; Zhang, SY. Semiempirical method for the evaluation of bond covalency in complex crystals.Journal of Physical Chemistry A, 1999, 103(21): 4270-4274.

[26]Wu, ZJ; Zhang, SY. Bond covalencies in R₂BaCuO₅ (R = Sm, Gd, Dy, Ho, Y, Er, Tm, Yb, Lu).Chemical Research in Chinese Universities, 1999, 15(2): 169-173.

[25]Wu, ZJ; Meng, QB; Zhang, SY. Valences of Cu and Tl and chemical bond parameters in TlxBa₂CuyO_6+Δ, Tl2Ba₂CaCu₂O₈, and T₁₂Ba₂Ca₂Cu₃O_10.Physica C-Superconductivity and Its Applications, 1999, 315(3-4): 173-179.

[24]Wu, ZJ; Meng, QB; Zhang, SY. Influence of bond valence on bond covalency in calcium doped lanthanum chromite. Chinese Journal of Chemistry, 1999, 17(2): 108-113.

[23]Wu, ZJ; Zhang, SY.The influence of bond valence on bond covalency in RMn₂O₅ (R=La, Pr, Nd, Sm, Eu).Chinese Chemical Letters, 1999, 10(1): 91-94.

[22]Wu, ZJ; Zhang, SY. Evaluation of bond covalency and bond valence in Sr-doped perovskite-type compounds. Helvetica Chimica Acta, 1999, 82(3): 394-399.

[21]Wu, ZJ; Meng, QB; Zhang, SY. Study on the bond covalency and bond susceptibility in NdCr_1-xM_xO₃ (M=Mn, Fe, Co).Chinese Chemical Letters, 1998, 9(11): 1063-1066.

[20]Gao, F; Han, JF; Wu, ZJ; Wang, SY; Niu, CJ; Ni, JZ. Stability and luminescence properties of Tb (III) complexes with adrenaline.Chinese Chemical Letters, 1998, 9(11): 1033-1034.

[19]Wu, ZJ; Meng, QB; Zhang, SY. Preliminary study on the charge transfer and bond ionicity of binary crystals.Journal of Chemical Physics, 1998, 109(13): 5508-5510.

[18]Meng, QB; Wu, ZJ; Zhang, SY. Investigation of Pr valence and relationship between bond covalency and T-c in Y_1-xPr_xBa₂Cu₃O₇ (x = 0-1).Physica C-Superconductivity and Its Applications, 1998, 306(3-4): 321-329.

[17]Wu, ZJ; Meng, QB; Zhang, SY.The influence of muffin-tin approximation on energy band gap.Chemical Research in Chinese Universities, 1998, 14(3): 304-308.

[16]Wu, ZJ; Meng, QB; Zhang, SY. Semiempirical study on the valences of Cu and bond covalency in Y_1-xCa_xBa₂Cu₃O_6+y. .Physical Review B, 1998, 58(2): 958-962.

[15]Meng, QB; Wu, ZJ; Zhang, SY. Dependence of superconducting temperature on chemical bond parameters in YBa₂Cu₃O₆₊delta (delta=0-1).Journal of Physics and Chemistry of Solids, 1998, 59(5): 633-639.

[14]Wu, ZJ; Meng, QB; Zhang, SY. Structures and vibrational spectra of C₂ and LaC²⁺ clusters. Chemical Research in Chinese Universities, 1998, 14(2): 179-183.

[13]Wu, ZJ; Meng, QB; Zhang, SY. Theoretical investigation of LaC₂ and LaC²⁺ clusters.Journal of Molecular Structure (Theochem), 1998, 431(1-2): 165-172.

[12]Meng, QB; Wu, ZJ; Zhang, SY. Studies on the energy band structures and chemical bond properties of LaX(X=N, P, As, Sb) crystals.CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 1998, 19(3): 429-432.

[11]Meng, QB; Wu, ZJ; Zhang, SY.The bond ionicity in RBa₂Cu₃O₇ (R=Pr, Sm, Eu, Gd, Dy, Y, Ho, Er, Tm).Journal of Physics: Condensed Matter , 1998, 10(5).

[10]Wu, ZJ; Meng, QB; Zhang, SY. Theoretical investigation of LaC3n+ (n = 0, 1, 2) clusters by density functional theory.International Journal of Quantum Chemistry, 1998, 66(4): 301-307.

[9]Meng, QB; Xiao, CY; Wu, ZJ; Feng, KA; Lin, ZD; Zhang, SY. Bulk modulus of ternary chalcopyrite A(I)B(III)C(2)(VI) and A(II)B(IV)C(2)(V) semiconductors.Solid State Communications, 1998, 107(7): 369-371.

[8]Wu, ZJ; Meng, QB; Zhang, SY. Valences of Cu in Y_1-xCa_xBa₂Cu₃O_6+y. Chinese Physics Letters, 1998, 15(7): 528-529.

[7]Wu, ZJ; Meng, QB; Zhang, SY. Theoretical investigation of LaCn+ (n=2-8) clusters.Chemical Physics Letters, 1997, 281(1-3): 233-238.

[6]Wu, ZJ; Meng, QB; Zhang, SY. Theoretical investigation of small lathanum carbide clusters.Chinese Chemical Letters, 1997, 8(10): 919-922.

[5]Wu, ZJ; Meng, QB; Zhang, SY. Ab initio study of C-9 and LaC9+ clusters.Chemical Physics Letters, 1997, 267(3-4): 271-275.

[4]SU, Q; WU, ZJ; GAO, CL.  SOLVENT-EXTRACTION OF TERBIUM(III,IV) PERIODATE COMPLEXES WITH QUATERNARY AMINE.Solvent Extraction and Ion Exchange, 1995, 13(2): 275-288.

[3]WU, MM; SU, Q; REN, YF; HU, G; DU, SL; CAO, XQ; WU, ZJ. PREPARATION OF PERIODATOCUPRATE(III) AND TELLURATOCUPRATE(III) BY ELECTROCHEMICAL AND OZONE OXIDATION.Polyhedron, 1994, 13(17): 2489-2493.

[2]Gao, Jinghan; Gao, Yan; Li, Kai; Tang, Hao*; Wang, Ying*; Wu, Zhijian*. Searching for highly efficient multifunctional electrocatalysts based on the single metal doped graphitic carbon nitride.Molecular Physics.

[1]Zhao, Jie; Wang, Wencheng*; Qu, Xiaochun*; Meng, Yanan; Wu, Zhijian. M-porphyrin (M = Mn, Co) carbon materials as oxygen reduction catalysts from density functional studies.Molecular Physics.

发表中文期刊论文：

[33]贡立圆, 王颖, 刘杰, 王显, 李阳, 侯帅, 武志坚, 金钊, 刘长鹏, 邢巍, 葛君杰. 重塑位于火山曲线右支的弱吸附金属单原子位点的配位环境及电子结构（英文）[J]. Chinese Journal of Catalysis, 2023, 50 (07): 352-360.

[32]李阳,王显,梅丙宝,王颖,罗兆艳,罗二桂,杨小龙,施兆平,梁亮,金钊,武志坚,姜政,刘长鹏,邢巍,葛君杰.CO驱动的燃料电池可实现H₂车载净化（英文）[J].Science Bulletin,2021,66(13):1305-1311.

[31]周中军,李晓平,黄旭日,武志坚,李志儒.锂化硼氮纳米管的二阶非线性光学理论研究[J].高等学校化学学报,2013,34(09):2152-2157.

[30]赵立凯,赵二俊,武志坚.5d过渡金属二硼化物的结构和热、力学性质的第一性原理计算[J].物理学报,2013,62(04):383-391.

[29]张一波,王德强,王静,陈去非,张震东,潘喜强,苗珍珍,张彬,武志坚,杨向光.BiMnO₃钙钛石上低温NH_3选择性催化还原NO[J].催化学报,2012,33(09):1448-1454.

[28]汤浩,胡蕴成,武志坚.过渡金属催化有机不饱和键的理论研究[J].东方电气评论,2011,25(04):1-6+33.

[27]彭桂平,王进华,兰梦,邵婷娜,王俊忠,武志坚,樱井利夫.全氟并五苯在半金属Ga表面的分子二聚化及自组装单层[J].中国科学:化学,2010,40(02):167-172.

[26]吕敏峰,武志坚,孟健.Structure and magnetic properties of new compounds CdYFeWO₇[J].Journal of Rare Earths,2009,27(06):1008-1012.

[25]杨明,张思远,王琨琦,武志坚,崔振峰.Eu²⁺掺杂硼酸盐系列发光晶体化学键参数的计算[J].分子科学学报,2002(03):173-177.

[24]武志坚,杨明,张思远.RBa₂Cu₄O₈(R=Dy,Ho,Er,Tm,Yb)和Y₂Ba₄Cu₇O_14.3的化学键参数计算[J].高等学校化学学报,2001(04):614-616.

[23]武志坚,杨明,张思远.La_1-xNd_xCrO₃(0.0≤x≤1.0)的化学键参数计算[J].化学研究,2001(01):8-9.

[22]武志坚,杨明,张思远.La_0.5R_0.5Ba₂Cu₃O₇,Pr_0.5R_0.5Ba₂Cu₃O₇以及RBa₂Cu₃O₇(R=稀土)的键共价性计算[J].分子科学学报,2000(04):202-205.

[21]王皋,武志坚,张思远.La₂Cⁿ(n=-1,0,+1)团簇的理论研究[J].化学研究,2000(03):21-22.

[20]武志坚,杨明,张思远.La_2-xSr_xCuO₄和La_2-xNd_xCuO_4+y的键共价性计算[J].分子科学学报,2000(03):146-149.

[19]王皋,武志坚,张思远.LaC₄ⁿ(n=-2,-1,0,+1,+2)分子簇的结构与稳定性[J].化学研究与应用,1999(03):32-35.

[18]武志坚,孟庆波,张思远.Pr_1-xK_xMnO₃(0.0≤x≤0.15)的化学键性质研究[J].化学物理学报,1999(03):279-281.

[17]武志坚,张思远.键电荷与键共价性之间的关系研究(英文)[J].分子科学学报,1999(02):25+21-24.

[16]安立志,金宏,刘涛,武志坚.新型充聚WH材料冰排应用在计划免疫冷链中可行性研究[J].中国公共卫生管理,1999(03):192.

[15]武志坚,孟庆波,张思远.LaC₃ⁿ(n=-1,0,+1)分子簇的理论研究(英文)[J].分子科学学报,1998(04):59-62.

[14]武志坚,孟庆波,张思远.La₂C分子的MP2及密度泛函理论研究[J].原子与分子物理学报,1998(03):108-110.

[13]孟庆波,安立志,武志坚,张思远.Theoretical  Investigation  of  LaC~n  and  La₂Cⁿ(n=-1,0,+1)Clusters[J].分子科学学报,1998(02):3-5.

[12]孟庆波,武志坚,张思远.Crystal  Radii  and  Their  Application  on  the  Study  of  Electronic  Structures  of  LaX(X=N,P,As,Sb)[J].分子科学学报,1998(01):3-8.

[11]武志坚,孟庆波,张思远.Structure, Stability  and  Vibrational  Spectra  of  LaC₅ⁿ(n=-1,0,+1) Clusters[J].分子科学学报,1998(01):20-24.    

[10]孟庆波,武志坚,张思远.LaX(X=N,P,As,Sb)晶体的能带结构和化学键性质研究[J].高等学校化学学报,1998(03):104-107.

[9]孟庆波,武志坚,张思远.离子型晶体的点电荷电量的确定和晶体的化学键性质(I)MX(M=Li、Na、K、Rb,X=F、Cl、Br、I)[J].分子科学学报,1997(04):189-193.

[8]孟庆波,武志坚,张思远.离子型晶体的点电荷电量的确定和晶体的化学键性质MX(M=Mg,Ca,Sr,Ba,X=O,S,Se,Te;不含MgTe)[J].人工晶体学报,1997(Z1):19.

[7]武志坚,张思远.Eu³⁺:Ln₂O₂S(Ln=Lu,Y,Gd,La)晶体的角重迭参数计算[J].发光学报,1992(03):215-219.

[6]武志坚,张思远.Eu³⁺:Ln₂O₂S(Ln=Lu,Y,Gd,La)晶体的角重迭晶场参数计算[J].化学物理学报,1992(01):29-35.

[5]武志坚,张思远.Eu³⁺:Ln₂O₂S晶体的角重迭晶场参数计算[J].人工晶体学报,1991(Z1):388.

[4]武志坚,张思远.Eu³⁺:LaOX(X=Cl,Br,I)晶体的角重迭晶场参数计算[J].发光学报,1991(03):203-211.

[3]汤大新,田贵财,武志坚.H₂O/C复合微粒子的光学截面及红外发射率光谱的计算[J].红外与毫米波学报,1991(02):127-132.

[2]武志坚,张思远.Eu³⁺离子在晶体KY₃F₁₀、YPO₄及YVO₄中的角重迭晶场参数计算[J].光学学报,1991(03):242-249.

[1]汤大新,武志坚,潘守甫.C/H₂O复合微粒子的光学截面及发射率光谱计算[J].红外研究,1990(06):463-468.

发表中文会议论文：

[10]王颖; 焦梦改; 武志坚. 石墨烯生长机理和氢化的分子动力学模拟[C].  第十三届固态化学与无机合成学术会议论文摘要集. 2014:307.

[9]王颖; 焦梦改; 武志坚. 石墨烯生长机理和氢化的分子动力学模拟[C].  中国化学会第十二届全国量子化学会议论文摘要集. 2014:97.

[8]焦梦改; 王颖; 武志坚. 无定型镍碳化合物生长石墨烯的量子化学与分子动力学研究[C]. 中国化学会第十二届全国量子化学会议论文摘要集. 2014:642.

[7]武志坚; 王静. 半金属化合物理论研究[C].  .第六届全国物理无机化学会议论文摘要集. 2012:68.

[6]王静; 孟健; 武志坚. 双层钙钛矿La_xSr_1-xCrWO₆体系中电子掺杂对电、磁学性质及居里温度的影响的理论研究[C].  中国化学会第28届学术年会第8分会场摘要集. 2012:70.

[5]武志坚; 王静. 反铁磁半金属材料理论研究[C].  中国化学会第28届学术年会第13分会场摘要集. 2012:29.

[4]刘孝娟; 孟健; 武志坚. 卟啉及系列碳卟啉吸收及发射性质的理论研究[C].  中国化学会第九届全国量子化学学术会议暨庆祝徐光宪教授从教六十年论文摘要集. 2005:174.

[3]孟健;车平;冯静;王静平;吕敏峰;刘见芬;武志坚;曹学强. 晶体结构对化合物电学性质的影响[C].  第五届中国功能材料及其应用学术会议论文集Ⅲ. 2004:7-14.

[2]杨明; 武志坚; 张思远.Eu³⁺:MAl₂O₄(M=Ba²⁺,Sr²⁺)的发光与晶体化学键相关性的研究.中国稀土学会第四届学术年会, 2000.

[1]武志坚; 张思远. Eu³⁺:Ln₂O₂S(Ln=Lu,Y,Gd,La)晶体的角重迭参数计算[C].  首届中国功能材料及其应用学术会议论文集 1992:51-52.

  

荣誉奖励：

1、2000年，中国科学院院长优秀奖 。

2、2010年， 国家自然科学二等奖， 新型稀土杂化及纳米复合光电功能材料的基础研究及应用探，排名第二。

3、2012年，吉林省科技进步一等奖，排名第一。

4、吉林省第十三批有突出贡献中青年专业技术人才。

5、2012年，长春市第二批优秀人才。