光电功能材料设计和理论锕系分子科学。1. 发光材料的理论设计：发展和使用现有理论方法研究以过渡金属、稀土、锕系金属及其杂化配合物为基质的发光材料的基态和激发态结构、光谱性质等，揭示材料电荷转移行为的本质规律。通过实验与理论的对比，发展和完善电子结构理论，为实验设计合成新型结构以及特殊性能的光电功能配合物材料提供理论依据。2. 染料敏化太阳能电池的理论研究：研究光敏材料的光电转换性质和激发态行为，并进行分子设计；计算染料修饰的氧化物半导体电极的结构和光敏染料阳离子在电解液中的再生行为。3. 理论锕系分子科学：锕系配合物的结构研究和分子构建、锕系元素的环境化学。

Pan Qing-Jiang, Odoh Samuel O., Asaduzzaman Abu Md., Schreckenbach Georg “Adsorption of Uranyl Species onto the Rutile (110) Surface: A Periodic Density Functional Theory Study” Chemistry: A European Journal 2012, 18(5), 1458-1466.

Pan Qing-Jiang, Guo Yuan-Ru, Li Li, Fu Hong-Gang, and Zhang Hong-Xing “Structures, Spectroscopic Properties and Redox Potentials of Quaterpyridyl Ru(II) Photosensitizer and its Derivatives for Solar Energy Cell: A Density Functional Study” Physical Chemistry Chemical Physics 2011, 13(32), 14481-14489.

Pan Qing-Jiang, Schreckenbach Georg, Arnold Polly L., Love Jason B. “Theoretical predictions of cofacial bis(actinyl) complexes of a stretched Schiff-base calixpyrrole ligand” Chemical Communications 2011, 47(20), 5720-5722.

Pan Qing-Jiang, Shamov Grigory A., Schreckenbach Georg “Binuclear Uranium (VI) Complexes with a “Pacman” Expanded Porphyrin: Computational Evidence for Highly Unusual Bis-Actinyl Structures” Chemistry: A European Journal 2010, 16(7), 2282-2290.

Pan Qing-Jiang, Schreckenbach Georg “Binuclear Hexa- and Pentavalent Uranium Complexes with a Polypyrrolic Ligand: A Density Functional Study of Water- and Hydronium-Induced Reactions” Inorganic Chemistry 2010, 49(14), 6509-6517.

Pan Qing-Jiang, Guo Yuan-Ru, Zhang Hong-Xing “Theoretical Study of Metallophilic Interactions and Excited States of Heterobimetallic d10-d8 Complexes with Bridging Ligands: the Tuning of Electronic Spectroscopy” Organometallics 2010, 29(15), 3261-3270.

Pan Qing-Jiang, Zhou Xin, Guo Yuan-Ru, Fu Hong-Gang, Zhang Hong-Xing “Theoretical Studies on Metal-metal Interaction, Excited States, and Spectroscopic Properties of Binuclear Au-Au, Au-Rh, and Rh-Rh Complexes with Diphosphine Ligands: Buildup of Complexity from Monomers to Dimers” Inorganic Chemistry 2009, 48(7), 2844-2854.

Pan Qing-Jiang, Zhou Xin, Fu Hong-Gang, Zhang Hong-Xing “Isovalent Gold(I), -(II), and -(III) and Mixed-Valent Gold(I)/Gold(III) Phosphorus Ylide Complexes. Combined ab Initio and Density Functional Study of Electronic Structures and Spectroscopic Properties” Organometallics 2008, 27(11), 2474-2482.

Pan Qing-Jiang, Zhou Xin, Zhang Hong-Xing, Fu Hong-Gang “A theoretical probe on the ground- and excited-state properties of heterobinuclear Au-Pt complex with phosphine ligands. Comparison with analogous homobinuclear Au-Au and Pt-Pt complexes” Chemical Physics Letters 2008, 453(1-3), 7-12.

Pan Qing-Jiang, Zhang Hong-Xing, Zhou Xin, Fu Hong-Gang, Yu Hai-Tao “Electronic Structures and Spectroscopic Properties of Mono- and Binuclear d8 Complexes: a Theoretical Exploration on Promising Phosphorescent Materials” Journal of Physical Chemistry A 2007, 111(2), 287-294.

Pan Qing-Jiang, Zhou Xin, Zhang Hong-Xing, Fu Hong-Gang “Theoretical studies on spectroscopic properties of binuclear palladium(II) halide with phosphine ligands” Journal of Photochemistry and Photobiology A: Chemistry 2007, 188(2-3), 287-292.

Pan Qing-Jiang, Zhou Xin, Yu Hai-Tao, Zhang Hong-Xing, Fu Hong-Gang “Structures and electronic spectra of [Pt2(P2O5H2)4X2]4- (X = Cl, Br and I): a comparative study of ab initio and density functional theory” Inorganic Chemistry Communications 2007, 10(2), 183-186.

Pan Qing-Jiang, Fu Hong-Gang, Yu Hai-Tao, Zhang Hong-Xing “A Theoretical Insight Into Electronic Structures and Spectroscopic Properties of [Pt2(pop)4]4-, [Pt2(pcp)4]4- and Related Derivatives (pop = P2O5H22- and pcp = P2O4CH42-)” Inorganic Chemistry 2006, 45(21), 8729-8735.

Pan Qing-Jiang, Zhang Hong-Xing, Fu Hong-Gang, Yu Hai-Tao “Theoretical Studies on Metal-Metal Interaction and Intrinsic 1,3[σ*(d)σ(s/p)] Excited States of Binuclear d10 Complexes with Bridging Phosphine Ligands” European Journal of Inorganic Chemistry 2006, (5), 1050-1059.

Pan Qing-Jiang, Fu Hong-Gang, Yu Hai-Tao, Zhang Hong-Xing “Substituent effect on the structure and luminescence of binuclear Au(I) complexes: An ab initio study” Chemical Physics Letters 2006, 426(4-6), 257-262.

Pan Qing-Jiang, Fu Hong-Gang, Yu Hai-Tao, Zhang Hong-Xing “Spectroscopic Properties of Mono- and Binuclear Platinum(II) Alkynyl Complexes with Phosphine Ligands: A Theoretical Study” Inorganica Chimica Acta 2006, 359(10), 3306-3314.

Pan Qing-Jiang, Zhang Hong-Xing “An ab Initio Study on Luminescent Properties and Aurophilic Attraction of Binuclear Gold(I) Complexes with Phosphinothioether Ligands” Inorganic Chemistry 2004, 43(2), 593-601.

Pan Qing-Jiang, Zhang Hong-Xing “Ab Initio Study on Luminescent Properties and Aurophilic Attraction of [Au2(dpm)(i-mnt)] and Its Related Au(I) Complexes (dpm = bis(diphosphino)methane and i-mnt = i-malononitriledithiolate)” Organometallics 2004, 23(22), 5198-5209.

Pan Qing-Jiang, Zhang Hong-Xing “Ab Initio Studies on Metal-Metal Interaction and 3[σ*(d)σ(s)] Excited State of the Binuclear Au(I) Complexes Formed by Phosphine and/or Thioether Ligands” Journal of Physical Chemistry A 2004, 108(16), 3650-3661.

Pan Qing-Jiang, Zhang Hong-Xing “Theoretical studies on metal-metal interaction and σ*(d)→σ(p) transition in binuclear platinum(II) complex, trans-[Pt2II(CN)4(PH2CH2PH2)2]” Chemical Physics Letters 2004, 394, 155-160.