專家信息：

武志堅，男，博士�，F(xiàn)任中國科學(xué)院長春應(yīng)用化學(xué)研究所稀土資源利用國家重點實驗室研究員，博士生導(dǎo)師。

教育及工作經(jīng)歷： 

1986.9 - 1989.6 吉林大學(xué)物理系，原子分子物理專業(yè)，獲學(xué)士學(xué)位。

1986.9 - 1989.6 吉林大學(xué)物理系,光學(xué)專業(yè)，獲碩士學(xué)位。

1997.9 - 2000.6 長春應(yīng)用化學(xué)研究所,無機化學(xué)專業(yè)，獲博士學(xué)位。

1994.7 - 1995.8 瑞士Ciba-Geigy AG公司信息技術(shù)研究所, 訪問學(xué)者。

2001.1 - 2001.9 美國Wayne State University化學(xué)系，博士后。

2001.10 - 2003.1 加拿大Dalhousie University化學(xué)系，博士后（Killam Postdoctoral Fellowship）。

1989年7月至1992年6月，長春應(yīng)用化學(xué)研究所，研究實習(xí)員。

1992年7月至1997年6月，長春應(yīng)用化學(xué)研究所，助理研究員。

1997年7月至2000年12月，長春應(yīng)用化學(xué)研究所，副研究員。

2005-2006 日本東北大學(xué)金屬材料研究所，高級訪問學(xué)者。

2010.08-10 日本國立物質(zhì)科學(xué)研究所，高級訪問學(xué)者。

2003年1月至今，長春應(yīng)用化學(xué)研究所，研究員，博士生導(dǎo)師。

 社會任職：

1． 2004年至2008年吉林大學(xué)兼職教授。

人才培養(yǎng)：

主講課程：

“稀土新材料進展專題”。

培養(yǎng)研究生情況：

博士研究生：6名；碩士研究生：3名。 博士后10名。

研究生招生情況：

化學(xué)、物理、材料北京的碩士生，博士生。同時也招收相關(guān)領(lǐng)域的博士后。

科學(xué)研究：

研究方向：

1、燃料電池催化反應(yīng)機理。

2、新能源材料設(shè)計。

3、石墨烯生長機理與功能化。

4、自旋電子學(xué)材料。

5、有機電致發(fā)光材料（OLED）的分子設(shè)計。

科研領(lǐng)域：

1. 運用第一性原理進行功能材料結(jié)構(gòu)設(shè)計以及電、磁、力學(xué)性質(zhì)研究

主要研究半金屬化合物的物理性質(zhì)。我們以類鈣鈦礦結(jié)構(gòu)化合物為主，研究這類化合物中幾何結(jié)構(gòu)和電子結(jié)構(gòu)的規(guī)律性，電荷、自旋和軌道自由度的耦合與關(guān)聯(lián)效應(yīng)以及相關(guān)的電、磁等物理問題。利用結(jié)構(gòu)組合重新設(shè)計結(jié)構(gòu)單元，采用注入自旋、自旋釘扎等方法，構(gòu)造新型化合物。闡明所得到化合物與其功能特性（電子傳導(dǎo)、自旋相關(guān)輸運、磁偶合、自旋注入）的關(guān)系及微觀作用機理，以及在什么樣的幾何結(jié)構(gòu)、電子結(jié)構(gòu)條件下會產(chǎn)生半金屬化合物，為探索和開發(fā)性能優(yōu)良的自旋電子學(xué)材料提供理論指導(dǎo)。

2.過渡金屬團簇的電子結(jié)構(gòu)和性質(zhì)研究

這項工作的主要意義在于首先團簇是原子、分子和固體材料之間的一個橋梁。因此人們希望通過對團簇的研究了解團簇如何由原子、分子一步步發(fā)展而成納米和固體材料，以及隨著這種發(fā)展，團簇的性質(zhì)如何變化，當(dāng)尺寸多大時團簇可以發(fā)展成固體。其次研究團簇由于特定的尺寸效應(yīng)而顯示出的與固體材料不同的性質(zhì)，并加以應(yīng)用，比如分子開關(guān)、微磁體、量子點激光器、單電子晶體管等。因此，對團簇的研究不論是在學(xué)術(shù)上還是在技術(shù)上都是一個非常有意義的課題。

3.分子反應(yīng)機理和催化的量子化學(xué)研究

運用量子化學(xué)方法（如從頭算、密度泛函理論、量子力學(xué)與分子力學(xué)結(jié)合的QM/MM方法等）研究過渡金屬催化反應(yīng)的微觀機理，計算反應(yīng)勢能面上中間體和過渡態(tài)的幾何結(jié)構(gòu)、反應(yīng)活性、化學(xué)鍵性質(zhì)等。并從自然鍵軌道、分子軌道相互作用、電子給予和電子反饋模型等研究反應(yīng)的化學(xué)、區(qū)域和立體選擇性，從原子、電子層次了解化學(xué)反應(yīng)機理, 為新型功能材料設(shè)計和定向合成提供理論依據(jù)。

承擔(dān)科研項目情況：

國家基金委重點項目、國際基金委重大研究計劃、國家基金委創(chuàng)新群體基金、國際基金委面上項目、東方電氣集團項目、吉林省科技廳項目。

1．國家基金委重點項目：低碳有機小分子中氫能高效轉(zhuǎn)化為電能的催化基礎(chǔ)研究。

2．科技部重點研發(fā)項目：符合低碳與綠色途徑的新催化體系。

3．中國科學(xué)院留學(xué)經(jīng)費擇優(yōu)支持回國工作基金：稀土和過渡元素功能材料設(shè)計和性質(zhì)預(yù)測研究。

4．吉林省科技廳項目：新波段激光晶體研制開發(fā)。

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

6．國家自然科學(xué)基金項目：新型類鈣鈦礦結(jié)構(gòu)化合物的理論設(shè)計與實驗合成。

7．國家自然科學(xué)基金項目：5d過渡金屬氮化物的晶體結(jié)構(gòu)及彈性性質(zhì)第一性原理研究。

科研成果：

1． 新波段激光晶體研制開發(fā) 張思遠(yuǎn); 武志堅; 周誓紅; 于亞勤; 陳衛(wèi); 楊明; 師進生 【科技成果】中國科學(xué)院長春應(yīng)用化學(xué)研究所 2003-11-01

參與會議：

1. 第12屆國際量子化學(xué)大會，2006，5月21-26日，日本，京都。

2. 第13屆國際量子化學(xué)大會，2009，6月22-27日，芬蘭，赫爾辛基。

論文專著：

發(fā)表學(xué)術(shù)論文360余篇。

發(fā)表英文論文：

[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.

發(fā)表中文期刊論文：

[33]貢立圓, 王穎, 劉杰, 王顯, 李陽, 侯帥, 武志堅, 金釗, 劉長鵬, 邢巍, 葛君杰. 重塑位于火山曲線右支的弱吸附金屬單原子位點的配位環(huán)境及電子結(jié)構(gòu)（英文）[J]. Chinese Journal of Catalysis, 2023, 50 (07): 352-360.

[32]李陽,王顯,梅丙寶,王穎,羅兆艷,羅二桂,楊小龍,施兆平,梁亮,金釗,武志堅,姜政,劉長鵬,邢巍,葛君杰.CO驅(qū)動的燃料電池可實現(xiàn)H₂車載凈化（英文）[J].Science Bulletin,2021,66(13):1305-1311.

[31]周中軍,李曉平,黃旭日,武志堅,李志儒.鋰化硼氮納米管的二階非線性光學(xué)理論研究[J].高等學(xué)�；瘜W(xué)學(xué)報,2013,34(09):2152-2157.

[30]趙立凱,趙二俊,武志堅.5d過渡金屬二硼化物的結(jié)構(gòu)和熱、力學(xué)性質(zhì)的第一性原理計算[J].物理學(xué)報,2013,62(04):383-391.

[29]張一波,王德強,王靜,陳去非,張震東,潘喜強,苗珍珍,張彬,武志堅,楊向光.BiMnO₃鈣鈦石上低溫NH_3選擇性催化還原NO[J].催化學(xué)報,2012,33(09):1448-1454.

[28]湯浩,胡蘊成,武志堅.過渡金屬催化有機不飽和鍵的理論研究[J].東方電氣評論,2011,25(04):1-6+33.

[27]彭桂平,王進華,蘭夢,邵婷娜,王俊忠,武志堅,櫻井利夫.全氟并五苯在半金屬Ga表面的分子二聚化及自組裝單層[J].中國科學(xué):化學(xué),2010,40(02):167-172.

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

[25]楊明,張思遠(yuǎn),王琨琦,武志堅,崔振峰.Eu²⁺摻雜硼酸鹽系列發(fā)光晶體化學(xué)鍵參數(shù)的計算[J].分子科學(xué)學(xué)報,2002(03):173-177.

[24]武志堅,楊明,張思遠(yuǎn).RBa₂Cu₄O₈(R=Dy,Ho,Er,Tm,Yb)和Y₂Ba₄Cu₇O_14.3的化學(xué)鍵參數(shù)計算[J].高等學(xué)�；瘜W(xué)學(xué)報,2001(04):614-616.

[23]武志堅,楊明,張思遠(yuǎn).La_1-xNd_xCrO₃(0.0≤x≤1.0)的化學(xué)鍵參數(shù)計算[J].化學(xué)研究,2001(01):8-9.

[22]武志堅,楊明,張思遠(yuǎn).La_0.5R_0.5Ba₂Cu₃O₇,Pr_0.5R_0.5Ba₂Cu₃O₇以及RBa₂Cu₃O₇(R=稀土)的鍵共價性計算[J].分子科學(xué)學(xué)報,2000(04):202-205.

[21]王皋,武志堅,張思遠(yuǎn).La₂Cⁿ(n=-1,0,+1)團簇的理論研究[J].化學(xué)研究,2000(03):21-22.

[20]武志堅,楊明,張思遠(yuǎn).La_2-xSr_xCuO₄和La_2-xNd_xCuO_4+y的鍵共價性計算[J].分子科學(xué)學(xué)報,2000(03):146-149.

[19]王皋,武志堅,張思遠(yuǎn).LaC₄ⁿ(n=-2,-1,0,+1,+2)分子簇的結(jié)構(gòu)與穩(wěn)定性[J].化學(xué)研究與應(yīng)用,1999(03):32-35.

[18]武志堅,孟慶波,張思遠(yuǎn).Pr_1-xK_xMnO₃(0.0≤x≤0.15)的化學(xué)鍵性質(zhì)研究[J].化學(xué)物理學(xué)報,1999(03):279-281.

[17]武志堅,張思遠(yuǎn).鍵電荷與鍵共價性之間的關(guān)系研究(英文)[J].分子科學(xué)學(xué)報,1999(02):25+21-24.

[16]安立志,金宏,劉濤,武志堅.新型充聚WH材料冰排應(yīng)用在計劃免疫冷鏈中可行性研究[J].中國公共衛(wèi)生管理,1999(03):192.

[15]武志堅,孟慶波,張思遠(yuǎn).LaC₃ⁿ(n=-1,0,+1)分子簇的理論研究(英文)[J].分子科學(xué)學(xué)報,1998(04):59-62.

[14]武志堅,孟慶波,張思遠(yuǎn).La₂C分子的MP2及密度泛函理論研究[J].原子與分子物理學(xué)報,1998(03):108-110.

[13]孟慶波,安立志,武志堅,張思遠(yuǎn).Theoretical  Investigation  of  LaC~n  and  La₂Cⁿ(n=-1,0,+1)Clusters[J].分子科學(xué)學(xué)報,1998(02):3-5.

[12]孟慶波,武志堅,張思遠(yuǎn).Crystal  Radii  and  Their  Application  on  the  Study  of  Electronic  Structures  of  LaX(X=N,P,As,Sb)[J].分子科學(xué)學(xué)報,1998(01):3-8.

[11]武志堅,孟慶波,張思遠(yuǎn).Structure, Stability  and  Vibrational  Spectra  of  LaC₅ⁿ(n=-1,0,+1) Clusters[J].分子科學(xué)學(xué)報,1998(01):20-24.    

[10]孟慶波,武志堅,張思遠(yuǎn).LaX(X=N,P,As,Sb)晶體的能帶結(jié)構(gòu)和化學(xué)鍵性質(zhì)研究[J].高等學(xué)校化學(xué)學(xué)報,1998(03):104-107.

[9]孟慶波,武志堅,張思遠(yuǎn).離子型晶體的點電荷電量的確定和晶體的化學(xué)鍵性質(zhì)(I)MX(M=Li、Na、K、Rb,X=F、Cl、Br、I)[J].分子科學(xué)學(xué)報,1997(04):189-193.

[8]孟慶波,武志堅,張思遠(yuǎn).離子型晶體的點電荷電量的確定和晶體的化學(xué)鍵性質(zhì)MX(M=Mg,Ca,Sr,Ba,X=O,S,Se,Te;不含MgTe)[J].人工晶體學(xué)報,1997(Z1):19.

[7]武志堅,張思遠(yuǎn).Eu³⁺:Ln₂O₂S(Ln=Lu,Y,Gd,La)晶體的角重迭參數(shù)計算[J].發(fā)光學(xué)報,1992(03):215-219.

[6]武志堅,張思遠(yuǎn).Eu³⁺:Ln₂O₂S(Ln=Lu,Y,Gd,La)晶體的角重迭晶場參數(shù)計算[J].化學(xué)物理學(xué)報,1992(01):29-35.

[5]武志堅,張思遠(yuǎn).Eu³⁺:Ln₂O₂S晶體的角重迭晶場參數(shù)計算[J].人工晶體學(xué)報,1991(Z1):388.

[4]武志堅,張思遠(yuǎn).Eu³⁺:LaOX(X=Cl,Br,I)晶體的角重迭晶場參數(shù)計算[J].發(fā)光學(xué)報,1991(03):203-211.

[3]湯大新,田貴財,武志堅.H₂O/C復(fù)合微粒子的光學(xué)截面及紅外發(fā)射率光譜的計算[J].紅外與毫米波學(xué)報,1991(02):127-132.

[2]武志堅,張思遠(yuǎn).Eu³⁺離子在晶體KY₃F₁₀、YPO₄及YVO₄中的角重迭晶場參數(shù)計算[J].光學(xué)學(xué)報,1991(03):242-249.

[1]湯大新,武志堅,潘守甫.C/H₂O復(fù)合微粒子的光學(xué)截面及發(fā)射率光譜計算[J].紅外研究,1990(06):463-468.

發(fā)表中文會議論文：

[10]王穎; 焦夢改; 武志堅. 石墨烯生長機理和氫化的分子動力學(xué)模擬[C].  第十三屆固態(tài)化學(xué)與無機合成學(xué)術(shù)會議論文摘要集. 2014:307.

[9]王穎; 焦夢改; 武志堅. 石墨烯生長機理和氫化的分子動力學(xué)模擬[C].  中國化學(xué)會第十二屆全國量子化學(xué)會議論文摘要集. 2014:97.

[8]焦夢改; 王穎; 武志堅. 無定型鎳碳化合物生長石墨烯的量子化學(xué)與分子動力學(xué)研究[C]. 中國化學(xué)會第十二屆全國量子化學(xué)會議論文摘要集. 2014:642.

[7]武志堅; 王靜. 半金屬化合物理論研究[C].  .第六屆全國物理無機化學(xué)會議論文摘要集. 2012:68.

[6]王靜; 孟健; 武志堅. 雙層鈣鈦礦La_xSr_1-xCrWO₆體系中電子摻雜對電、磁學(xué)性質(zhì)及居里溫度的影響的理論研究[C].  中國化學(xué)會第28屆學(xué)術(shù)年會第8分會場摘要集. 2012:70.

[5]武志堅; 王靜. 反鐵磁半金屬材料理論研究[C].  中國化學(xué)會第28屆學(xué)術(shù)年會第13分會場摘要集. 2012:29.

[4]劉孝娟; 孟健; 武志堅. 卟啉及系列碳卟啉吸收及發(fā)射性質(zhì)的理論研究[C].  中國化學(xué)會第九屆全國量子化學(xué)學(xué)術(shù)會議暨慶祝徐光憲教授從教六十年論文摘要集. 2005:174.

[3]孟健;車平;馮靜;王靜平;呂敏峰;劉見芬;武志堅;曹學(xué)強. 晶體結(jié)構(gòu)對化合物電學(xué)性質(zhì)的影響[C].  第五屆中國功能材料及其應(yīng)用學(xué)術(shù)會議論文集Ⅲ. 2004:7-14.

[2]楊明; 武志堅; 張思遠(yuǎn).Eu³⁺:MAl₂O₄(M=Ba²⁺,Sr²⁺)的發(fā)光與晶體化學(xué)鍵相關(guān)性的研究.中國稀土學(xué)會第四屆學(xué)術(shù)年會, 2000.

[1]武志堅; 張思遠(yuǎn). Eu³⁺:Ln₂O₂S(Ln=Lu,Y,Gd,La)晶體的角重迭參數(shù)計算[C].  首屆中國功能材料及其應(yīng)用學(xué)術(shù)會議論文集 1992:51-52.

  

榮譽獎勵：

1、2000年，中國科學(xué)院院長優(yōu)秀獎 。

2、2010年， 國家自然科學(xué)二等獎， 新型稀土雜化及納米復(fù)合光電功能材料的基礎(chǔ)研究及應(yīng)用探，排名第二。

3、2012年，吉林省科技進步一等獎，排名第一。

4、吉林省第十三批有突出貢獻中青年專業(yè)技術(shù)人才。

5、2012年，長春市第二批優(yōu)秀人才。