Contacts

Institute of Theoretical and Computational Chemistry
School of Chemistry and Chemical Engineering
Nanjing University
Nanjing 210093
P.R.China
Tel: 86-25-83597368
Fax: 86-25-83686553
Email: ysjiang@nju.edu.cn

Our Group

Zhongqiang Liu (Postdoc.)
       86-25-83686461-807
Yilin Cao (DG03)
       86-25-83686461-805
Haibo Ma(MG02, DG04)
       86-25-83686461-805
Hui Cao(MG02, DG04)
       86-25-83686461-805
Yong Wang(MG02, DG05)
       86-25-83686776
Dong Xu(DG05)
       86-25-83686776
Dawei Zhang (DG06)
       86-25-83686467
Shuang Chen(MG05)
       86-25-83686776

Left Member

Yong Pei, Ph.D. on June 2006
Hui Chen, Ph.D. on June 2006
Yujuan Wang, Postdoc left on Jan. 2006
Ji Zhang, Postdoc left on 2006
Ganbing Zhang, Ph.D. on Jan. 2004

Professor Jiang was engaged in the field of theoretical polymer chemistry and Ligand Field Theory during 1960s. He derived the sol-gel equation of cross-linking polymers and solved the calculation of coupling coefficients that an irreducible species appears repeatly. Since the mid-70s, Profesor Jiang has devoted himself to the chemical graph theory and its applications to the conjugated molecules. Recently, he has been devoted to the technique for diagonalizing the Hamiltonian matrices of huge dimension, solving the valence bond model up to 28 p-electrons of conjugated molecules. Professor Jiang won twice the First Class National Natural Science Prices on 1982 and 1987, respectively. In 1991, he was elected to be a member of the Chinese Academy of Sciences. In 2005, he was awarded by Prize of Ho Leung Ho Lee Foundation for Scientific and Technological Progress.

Awards

In 1987 Theory and Applications of Graph Theoretical Molecular Orbitals
First Class of China National Natural Science Prices

In 1987 Quantum Chemistry Computational Method
Second Class of China National Science and Technology Progress

In 1982 Ligand Field Theory Method
First Class of China National Natural Science Prices

In 2005 Prize of Ho Leung Ho Lee Foundation for Scientific and Technological Progress

Publications

Valence Bond Calculations and Their Applications to Medium-sized Hydrocarbons,
(In Valence Bond Theory，Ed. By D. L. Cooper),
Yuansheng Jiang, Shuhua Li, Elsevier, 2002

Molecular Structural Theory,
Yuansheng Jiang, Higher Education Press, 1999

Structural Chemistry,
Jiang Yuansheng, Wunan Book Publishing Co.,Ltd, Teipei,1999

Structural Chemistry,
Jiang Yuansheng, Higher Education Press, Beijing, 1997

Graph Theoretical Molecular Orbitals,
Auchin Tang, Yuansun Kiang, Guosen Yan, Shusan Tai, Science Press, 1986

Graph Theoretical Molecular Orbitals,
Auchin Tang, Yuansun Kiang, Guosen Yan, Shusan Tai, Science Press, 1980.(In Chinese)

Theoretical Method of the Ligand Field Theory,
Tang Au-chin, Sun Chia-chung, Kiang Yuan-sun, Deng Zung-hau, Liu Jo-chung, Chang Chain-er, Yan Guo-sen, Goo Zien and Tai Shu-san,
Science Press, Beijing, 1979.

Papers

1. Tang Au-chin and Kiang Yuan-sun, Acta Scientiarium Naturalium Northeast People's University, 280(1955,1)：Two center expansion formulas of l/r12, in elliptic coordinates(in Chinese). 2. Tang Au-chin and Kiang Yuan-sun, Acta Chimica Sinica, 22, 286(1956): A mathematical analysis of the kinetics of polycondensation-depolycondensation reactions (in Chinese). 3. Tang Au-chin and Kiang Yuansun, Science Record, 2, 110(1958)：The problem of gelations of three dimensional polycondensation reactions. 4. Tang An-chin and Kiang Yuan-sun, Science Record, 3, 448(1959), English version 3,557(1959): Physical properties and molecular size distribution of cross-linked long-chain polymers III. A statistical theory of irradiated long-chain polymers. 5. Kiang Yuan-sun, Polymer Communications, 1, 316(1959): On the problem of solubility of cross-linked long-chain polymers (in Chinese). 6. Chien Pao-kung, Jiang Bin-zen, Kiang Yuan-sun and Tang Au-chin, Symposium on polymer chemistry organized by Chinese Academy of Sciences, Scientific Press, 27(196l):The solid state reactions in high polymeric systems (in Chinese). 7. Kiang Yuan-sun, Acta Scientiarium Naturalium Universitatis Jilinensic, 136(1962, l): On the problem of molecular size distribution in relationship with sol-gel transformation of cross-linked high polymers (in Chinese). 8. Tang Au-chin and Kiang Yuan-sun, Scientia Sinica, 12, 997(1963): On the problem of sol-gel distribution of the cross-linked long-chain polymers. 9. Tang Au-chin, Kiang Yuan-sun and Wang Ming-jun, Polymer Communications 5,35(1963). Theory of gelation of high polymers (in Chinese). 10. Tang Au-chin, Sun Chia-chung and Kiang Yuaii-sun et al, Acta Scientiariurn: Naturalium Universitatis Jilinensic, 77(1964,3):. Studies on the ligand field theory I. dn configurations in octahedral field (in Chinese). 11. Tang Au-chin, Sun Chia-chung and Kiang Yuan-sun et al, Acta Scientiarium Naturalium Universitatis Jilinensic, 60(1965, l):. Studies on the ligand field theory II. Transformation between strong-field and weak-field coupling schemes (in Chinese). 12. Tang An-chin, Sun Chia-chung and Kiang Yuan-sun et al, Acta Scientiarium Naturalium Universitatis Jilinensic, 71(1965,4): Studies on the ligand field theory III. Analysis of energy spectrum of d4 and d6 configurations in octahedral field (in Chinese). 13. Tang Au-chin, Sun Chia-chung and Kiang Yuan-sun et al, Scientia Sinica, 15, 610(1966): Studies on the ligand field theory - An improved weak field scheme. 14. Tang Au-chin and Kiang Yuan-sun, Acta Scientiarium Naturalium Universitatis Jilinensic,77(1973, 1) . On Chemical bonding in di-nitrogen complexes (in Chinese). 15. Kiang Yuan-sun et al, Kexue Tongbao 19, 49(1974) : Vibrational frequencies and stabilities of di-nitrogen complexes (in Chinese). 16. Tang Au-chin and Kiang Yuansun, Scientia Sinica 128(1974,l); English version 17,194(1974):. On the theory of chemical bond in di-nitrogen complexes. 17. Tang Au-chin and Kiang Yuansun, Scientia Sinica, 49(1976,1); English version 19,208(1976) . Graph theory of molecular orbitals. 18. Tang Au-chin and Kiang Yuan-sun, Scientia Sinica, 218(1977,3); English version 20,595(1977) . Graph Theory of molecular orbitals II - Symmetrical analysis and calculation of MO coefficients. 19. Tang Au-chin and Kiang Yuan-sun, Kexue Tongbao, 22, 494(1977): Graph theory of the eigenvalue problem (in Chinese). 20. Tang Auchin and Kiang Yuansun, Huaxue Tongbao, 29(1977,l) . Graph theory of molecular orbitals (in Chinese), 21. Tang Au-chin and Kiang Yuan-sun, Huaxue Tongbao, 40(1977,4):New Developments of the conservation of molecular orbital symmetry (in Chinese) . 22. Tang Au-chin and Kiang Yuan-sun, Acta Scientiarium Naturalium Universitatis Jilinensic,43(1978) . Graph theory of the eigenvalue problem (in Chinese). 23. Xiang Yuan-sun, Acta Scietiarium Naturalium Unversitatis Jilinensic, 72(1978): On the problem of stabilities of conjugated hydrocarbons (in Chinese). 24. Jiang Yuansheng. Scientia Sinica, 325(1980,4); English version 23, 847(1980):. Graph theory of molecular orbitals calculation of aN - The determinant of adjacency matrix and the stability of molecules. 25. Kjang Yuan-sun, Int. J. Quantum Chem. 18, 331(1980) . A calculation of the determinant of adjacency matrix and the stability of conjugated molecules. 26. Yuan-sun Kiang, Int. J Quantum Chem. 514, 541(1980): Determinant of adjacency matrix and Kekulé structures. 27. Yuan-sun Kiang, Int. J Quantum Chem. S15, 293(1981):. Partition technique and molecular graph theory. 28. Tang Ao-qing, Yang Zhong-zhi and Jiang Yuan-sheng, Acta Chimica Sinica, 39,97(1981). Hückel spectrum of conjugated long-chain molecules (in Chinese). 29. Yang Zhong-zhi, Zhu Yu-kui, Kiang Yuan-sun and Tang Au-chin, Kexue Tongbao, 26,916(1981) . Quantum theory of thermal stability of conjugated polymers (in Chinese). 30. Yan Deyue, Li Guoying and Kiang Yuansheng, Scietia Sinica, 39(1981,1); English version 24, 46(1981): Graphical method in kinetics of polymerization. 31. Hu Youliang and Kiang Yuan-sun, J Mol Sci. 7(1981,2) : A criterion of reactivity for non-alternative hydrocarbons (in Chinese). 32. Yu Weizhou, Liu Yongzhen, Fang Guochen and Jiang Yuansheng, Kexue Tongbao, 26,1472(1981),English version 27, 801(1982): SCF-SW-Xαcalculation on polyatomic molecules. 33. Jiang Yuansheng, Scientia Sinica, B 289(1982,4); English version 25, 681(1982):.Graphical-deleting method for computing characteristic polynomial of a graph. 34. Yu Weizhou, Liu Yongzhen, Zhang Mingyu, Feng Guochen and Jiang Yuansheng, Chem. J. Chin. Univ.,3, 516(1982) . Xα calculations on MnO4- and CH4 (in Chinese). 35. Cao Wei-liang and Jiang Yuan-sheng, Acta Chimica Sinica, 40, 871(1982) On the stability of conjugated hydrocarbons (in Chinese). 36. Mo Feng-kui, Wang Zhi-zhong and Jiang Yuan-sheng, Acta Chimica Sinica, 41,302(1983), English version 106 (1983,2) : CNDO/2 calculation on gas phase basicity of amines, alcohols, and ethers. 37. Wang Zhi-zhong, Shen Er-zhong, Guo Chun-xiao and Kiang Yuan-sun, JMol.Sci. 1,105(1983) : CNDO calculation of transitional metal compounds - The electronic structures of M(CO)6n- and M(N2)n-. 38. Yang Jia-an and Jiang Yuan-sheng, Acta Chimica Sinica, 41, 884(1983) : The graphic character and thermodynamic properties of aliphatic alkanes fin Chinese). 39. Yuan-sun Kiang and Er-ting Chen, Pure & Appl.Chem 55, 283(1983)： Evaluation of HOMO-LUMO separation and homologous linearity of conjugated molecules. 40. Jiang Yuansheng, Scientia Sinica B 972(1983,11), English version 27, 236(1984): Problem on isospectal molecules. 41. Zhang Mingyu, Yu Weizhou, Jiang Yuansheng and Tang Aoqing, Scientia Sinica B 202(1984,3); English version 27, 770(1984): An SCF-Xα SW study of BH4-, CH4, NH4+,AlH4-, SiH4, PH4+ and GeH4. 42. Ding dezeng, Zhang Mingyu, Yu Weizhou, Jiang Yuansheng and Tang Aoqing, J Mol.Sci., 155(1984,2) : The ionization energies and photoelectron spectra of tetrahedrane,tetramethyl tetrahedrane studies by Xα method(in Chinese). 43. Jiang Yuansheng and Chen Erting, Scientia Sinica B 971(1984,11) : Calculation of frontier levels in Hückel molecular orbital theory (in Chinese) . 44. Shen Erzhong, Wang Zhizhong and Jiang Yuansheng, J.Mol. Sci. 427(1984,4) : A program plotting molecular wave function (in Chinese). 45. Yuansheng Jiang, Aoqing Tang and Roald Hoffmann, Theoret. Chim. Acta, 66,183(1984): Evaluation of moments and their application in Hückel molecular orbital theory. 46. Yuansheng Jiang, Aoqing Tang, Roald Hoffmann, Jinling Huang and Jiaxi Lu,Organmetallics. 4, 27(1985) . Trinuclear clusters of early transition metals – Jahn-Teller distortions and electronic structure. 47. Yuansheng Jiang, Santiago Alvarez and Roald Hoffmann, Inorg. Chem. 24, 749(1985): Binuclear and polymeric gold (I) complexes. 48. Kuo-chen Chou and Yuan-sun Kiang, Biophys. Chem. 22, 219(1985) : The biological functions of low-frequency vibrations (phonons) 5. A phenomenologi- cal theory. 49. Huang Jinling, Lu Jiaxi, Jiang Yuansheng and Roald Hoffmann, Scientia Sinica B 695(1986,7), English version 28, 1085(1985):A possible mechanism of formation of polynuclear molybdenum clusters. 50. Lü Tianxiong, Jiang Yuansheng and Tang Aoqing, Acta Physico-Chimica Sinica, 1,556(1985) : The eigenvalue problem of Hückel matrix including next nearest interaction (in Chinese). 51. Yuan-sun Kiang and Au-chin Tang, Int. J. Quantum Chem. 29, 229(1986) : A graphical evaluation of characteristic polynomials of Hückel trees. 52. Ren Tong, Zhang Mingyu, Yu Weizhou, Jiang Yuansheng and Tang Aoqing, Acta Chimica Sinica 44,1211(1986):Structure rule on boron hybrides calculated by Xαmethod (in Chinese). 53. Jiang Yuan-sheng, Li Xiao-tian, Zhang Ming-yu and Yu Wei-zhou, Acta Chimica Sinica 45, 107(1987) ; English version 345(1987,4) . Ab initio calculations on Fe2S2Cl42-. 54. Qin Dujie and Jiang Yuansheng, Acta Chimica Sinica 45, 113(1987), English version 40(1987, l) . Stabilities of polyhedral boron subhalides. 55. Cui Changxing and Jiang Yuansheng, Kexue Tongbao, 32, 509(1987); English version 33,1948(1988) : The cluster model for selenium spiral chain. 56. Yu Wei-zhou, Li Xiao-tian. Zhang Ming-yu and Jiang Yuan-sheng, Acta Chimica Sinica 45, 724(1987), English version, 362(1987,4) : Ab initio calculation on Fe2S2(SH)42-,3-. 57. Cui Changxing, Li Xiaotian and Jiang Yuansheng, Acta Chimica Sinica 46, 836(1987): A study on energy spectrum and energy band of [CuCo(CO)4]n. (in Chinese). 58. Cui Changxing and Jiang Yuansheng, Acta Physico-Chimica Sinica 3, 581(1987): An extended Hückel study on the electronic structure of trigonal selenium (in Chinese). 59. Jiang Yuansheng and Zhang Hongxing, Scientia Sinica B 122(1988,2): Partition of Hückel energies and applications I. (in Chinese) 60. Zhang Hongxing and Jiang Yuansheng, Scientia Sinica B 580(1988,6): Partition of Hückel energies and applications II. (in Chinese) 61. Shen Erzhong, Wang Zhizhong and Jiang Yuansheng, Chem. J. Chin. Univ.,9,298 (1988): A program plotting molecular orbitals for ab initio calculations(in Chinese). 62. Han Caoyao, Jiang Yuansheng, Shen Erzhong, Yu Weizhou and Zhang Mingyu, Kexue Tongbao 33, 1475(1988) . Redberg energy levels and orbitals of benzen (in Chinese). 63. Lü Tianxiong and Jiang Yuansheng, Acta Physico-Chimica 4, 393(1988). Hückel bands for tetragonal clusters and lattices (in Chinese). 64. Min Xinmin and Jiang Yuansheng, Acta Chimica Sinica 46, 868(1988):A MS Xα study of mono-substituted benzenes (in Chinese). 65. Lü Tian-xiong and Jiang Yuan-sheng, Acta Chimica Sinica 46, 623(1988). From dimer to polymer I. A qualitative approach to interpret and to construct the energy bands of one-dimensional systems (in Chinese). 66. Lü Tian-xiong and Jiang Yuan-sheng, Acta Chimica Sinica, 47, 1152(1989):From dimer to polymer II. System possessing twofold screw axis or glide plane (in Chinese). 67. Tang Aoqing and Jiang Yuansheng, Physics 18, 475(1989) . Graph-theoretical molecular orbital theory and its applications (in Chinese). 68. Jiang Yuansheng, Huaxue Tongbao 4(1989,4) . New developments of graph-theoretical molecular orbital theory (in Chinese). 69. Y.Jiang and H.Zhang, Theoret.Chim.Acta 75, 279(1989):Stabilitiy and reactivities based on moment analysis. 70. Y.Jiang, H.Zhu, H.Zhang and I.Gutman, Chem.Phys.Lett 159, 159(1989): Moment expansion of Hückel molecular energies. 71. Y.Jiang and H.Zhang, J.Math.Chem. 3, 357(1989) : Moments and characteristic polynomials of bipartite Hückel graphs. 72. Y.Jiang and G.Y.Chen, Studies in physical and theoretical chemistry, 63, 107(1989):.Generation and enumeration of concealed nonkekuléan benzenoid hydrocarbons. 73. Jiang Yuan-sheng, Yu Wei-zhou, Zhang Ming-yu and Li Xiaotian, Acta Chimica Sinica 193(1989,3):Ab initio calculations on icosahedral molecules I.The implementation of symmetry reduction in calculation exemplified by B12H122-. 74. Gutman Ivan, Jiang Yuansheng and Zhang Hongxing, Acta Chimica Sinica 324(1989,4):Two topological approaches to resonance energy and the relation between them. 75. Yuansheng Jiang and Hongxing Zhang, Pure & Appl.Chem. 62, 451(1990): Aromaticities and reactivities based on energy partitioning. 76. Y.-S.Jiang and G.-Y.Chen, Theor. Chim.Acta 76, 437(1990): On Subspectral problem-Benzenoid hydrocarbons with common eigenvalues ?l . 77. Yuansheng Jiang and Guangyao Chen, J.Math.Chem. 4, 103(1990):On subspectral acyclic molecular graph. 78. C.X.Cui. M.Kertesz and Y. Jiang, J. Phys. Chem. 94, 5172(1990) . Extraction of polymer properties from oligomer calculations. 79. Liang Chengzhi and Jiang Yuansheng, Acta Physico-Chimica Sinica, 6, 8(1990).Coloration and enumeration of stereoisomers (in Chinese). 80. Jiang Yuanshcng and Yu Weizhou, Chem.J.Chin.Univ., special issue, 153(1990): On subspectral problem-benzenoid hydrocarbons with common eigenvalue ?√2 81. Jiang Yuansheng and Yu weizhou, Chin.J.Chem.Phys. 3, 389(1990):Acyclic molecules subspectral to butadiene (in Chinese). 82. Min Xinmin, Shen Erzhong, Jiang Yuansheng and You Xiaozheng, Acta Chimica Sinica 48, 973(1990) . SCF-X?-SW calculations on Lanthanide trifluorides (in Chinese). 83. Zhang Mingyu, Yu Weizhou, Li Xiaotian and Jiang Yuansheng, Acta Chimica Sinica 49, 105(1991) : Ab initio study on icosahedral molecules II - The electronic structure of Cu13, (in Chinese). 84. Yuansheng Jiang, Weizhou Yu and Edward C. Kirby, J Chem. Soc. Faraday Trans. 87,363 1 (1991) : Benzenoid hydrocarbons having eigenvalues of ?√2 85. Zhuhong Yao, Peng Xiaobing and Yuansheng Jiang, Kexue Tongbao, 605(1992,7):Expansion of |x| in terms of orthogonal polynomials and analytical approximation to the total π-electron energy (in Chinese). 86. Sun Yueming, Zhu Longgen, You Xiaozeng and Jiang Yuansheng, Acta Chimica Sinica 50, 216(1992) : Theoretical study on the energy band structure of one dimensional phthalo-cyanine compounds (in Chinese). 87. Sun Yue-ming, Zhu Long-gen, You Xiao-zeng and Jiang Yuansheng, Theoret. Chim.Acta 82, 213(1992) : Theoretical calculations of 85Mo-NMR chemical shifts for compounds [MoO4-nSn]2-. 88. Haoyao Zhu and Yuansheng Jiang, Chem.Phys.Lett. 193, 446(1992) . Clar's structures of benzenoid hydrocarbons and six-electron spin correlation ordering in hexagons. 89. Zhu Hongyao and Jiang Yuansheng, Acta Chimica Sinica 50, 772(1992:Localized structure of benzenoid hydrocarbons based on spin-spin correlation analysis (in Clunese). 90. Zhang Mingyu, Li Xiaotian and Jiang Yuansheng, J.Mol.Sci. 8, 24(1992):An ab initio on B12H122- - the influence of basis sets. 91. Zhang Mingyu, Li Xiaotian and Jiang Yuansheng, Chin.Sci.Bull. 37, 1623(1992): MCSCF and CI study on transition metal dimer Cr2. 92. Zhang Mingyu, Yu Weizhou, Li Xiaotian and Jiang Yuansheng, Scientia Sinica B 1016(1992, 10) : Ab initio calculations on Fe2S2(SH)4 and Fe4S4(SH)4 (in Chinese). 93. Chengzhi Liang and Yuansheng Jiang, J.Theor.Biol 158, 231(1992). The chirality of ground DNA knots and links. 94. Wang Huayun and Jiang Yuansheng, Acta Chimica Sinica, 51, 224(1993):Graph theoretical analysis of general regulations in octane numbers of alkanes (in Chinese). 95. Zhu Hongyao and Jiang Yuansheng, Acta Physico-Chimica Sinica 9, 473(1993): Cluster Bethe-lattice model for infinite lattice systems (in Chinese). 96. Zhu Hongyao and Jiang Yuansheng, Acta Chimica Sinica 51, 527(1993): On Hückel-Hubbard correlation diagrams fin Chinese). 97. J.Liu, Y.H.Shao and Y.S.Jiang, Chem.Phys.Lett. 210, 149(1993): Exact solution of graph spectrum of C60. 98. Yuansheng Jiang, Hongyao Zhu and Guoxiong Wang, J. Mol.Struct. 297, 327(1993): Spin-correlation ordering and their application in benzenoid hydrocarbons. 99. Zhang Yingkai, Wang Guoxiong and Jiang Yuansheng, J. Nanging Univ. (Natural Sciences Ed.) 29, 400(1993): Faraday effect and its application in Chemistry (in Chinese). 100 Yuansheng Jiang and Hongyao Zhu, J Chem. Inf Comput. Sci. 34, 377(1994): Evaluation of level pattern indices. 101 Jun Liu and Yuansheng Jiang, J. Chem. Inf Comput. Sci. 34, 1267(1994): New method for constructing isospectral graphs. 102 Liu Jun and Jiang Yuansheng, Kexue Tongbao, 39, 1485(1994): Hybridized orbitals in C60 and C70 (in Chinese). 103 Jiang Yuansheng, Xu Jiangnong and Zhu Hongyao,Acta Chimica Sinica, 52,625(1994):A pictorial evaluation of bonding and antibonding molecular orbitals (in Chinese) 104 Jiang Yuansheng,Yihan Shao and Edward C Kirby, Fullerene Sci.& Techn.2,481(1994): Topology and stability of trivalent polyhedral clusters. 105 C.G.Liu, Y.H.Shao and Y.S.Jiang, Chem.Phys.Lett., 228,131(1994):Analytical solution of graph spectra for fullerences. 106 C.G.Liu, M.M.Wang, Y.H.Shao and Y.S.Jiang, Phys. Lett. A,196,120(1994): Factorization of the Hückel Hamiltonian matrix for C540. 107 Liu J and Jiang Y S,Chem.Phys.Lett.235,576(1995):Degeneracy of C60 molecular graph. 108 Liu J and Jiang Y S,Chin.Sci.Bull.40,33(1995):Hybrid bond orbitals in C60 and C70. 109 Li S H and Jiang Y S, J. Am. Chem. Soc.117,8401(1995):Bond lengths, reactivities, and aromaticities of benzenoid hydrocarbons based on the valence bond calculations. 110 Li S H and Jiang Y S, Chem. Phys. Lett.241,57(1995):The Hubbard transition in molecular systems. 111 Li S H, Ma J and Jiang Y S, Chem. Phys. Lett. 246, 221(1995): Topological dependence of ferromagnetic coupling strength in some π-conjugated radicals. 112 Xu J N and Jiang Y S, J. Chem. Inf. Comput. Sci., 35, 214(1995): Topological stabilization of fullerences. 113 Jiang Y S and Liang C Z, Croat. Chem. Acta 68(2),343 (1995): On endospectral bipartite graphs. 114 Jiang Y S, Qian X L and Shao Y H,Theor. Chim. Acta 90,135(1995):The evaluation of moments for benzenoid hydrocarbons. 115 Jiang Y S, Liu C G and Shao Y H, Progress in Physics 15(3),309(1995): Analytical solution of graph spectrum for fullerenes (in Chinese). 116 Shao Y H and Jiang Y S, Chem. Phys. Lett. 242,191(1995): Symmetry of hydrogenated C60. 117 Chungen Liu,Yihan Shao and Yuanshang Jiang,Croat.Chim.Acta 69, 201(1996): Factorization of the Hückel Hamiltonian matrix for highly symmetrical molecules. 118 Yihan Shao,Jian Wu and Yuangsheng Jiang,Chem.Phys.Lett.248,366(1996): Isomer counting and isomer permutation representation. 119 Yihan Shao and Yuansheng Jiang,J.Phys.Chem.100,1554(1996):Enumeration of B24-mNmcages 120 Shuhua Li, Jing Ma and Yuansheng Jiang, J. Phys. Chem.100,4775(1996):Is ferromagnetic spin coupling constant within homologous di-and tridicals? 121 Yihan Shao, Jian Wu and Yuansheng Jiang, J. Phys. Chem.100,15064(1996): Enumeration and symmetry of substitution isomers. 122 Jin Ma, Shuhua Li and Yuansheng Jiang, J. Phys. Chem.100,15068(1996):The effective valence bond model study on conjugated hydrocarbons containing four-membered rings. 123 Jing Ma, Shuhua Li and Yuansheng Jiang, J. Phys. Chem. A 101,4770(1997):Canthe low-lying electronic states of benzenoid hydrocarbons be described by the semiempirical valence bond approach? 124 Shuhua Li, Jing Ma and Yuansheng Jiang, J. Phys. Chem. A 101,5567(1997): Strength of spin coupling in high-spin organic molecules. 125 Shuhua Li, Jing Ma and Yuansheng Jiang, J. Phys. Chem. A 101,5587(1997): Electron correlation and magnetism:A simple molecular orbital approach for predicting ground-state spins of conjugated hydrocarbons. 126 Yinghong Sheng and Yuansheng Jiang, J. Chem. Soc., Faraday Trans. 94(13),1823 (1998):AM1/CI study of the first-order hyperpolarizability for push-pull quinones and push-pull polyenes. 127 Yinghong Sheng and Yuansheng Jiang, J. Chem. Soc., Faraday Trans. 94(13), 1829(1998): Polarizability and hyperpolarizability of push-pull quinoid molecules Simulation of donor-acceptor pairs. 128 Yinghong Sheng and Yuansheng Jiang, Xiao-Chuan Wang, J. Chem. Soc., Faraday Trans. 94(1),47(1998): AM1 study of the relationship between the donor-acceptor strength and the polarizability push-pull polyenes. 129 Weihua Zhu and Yuansheng Jiang, Phys. Chem. Chem. Phys. 2,47(2000):Molecular structures and non-linear optical properties of donor-acceptor quinoid-type molecules 130 Weihua Zhu and Yuansheng Jiang, Phys. Chem. Chem. Phys. 1,4169(1999): Theoretical study of the relationships between the molecular structures and the molecular polarizabililties of the donor-acceptor cumulenes and a comparison with the corresponding polyenes 131 Weihua Zhu and Yuansheng Jiang, J. Mol. Struct.(THEOCHEM) 496,67(2000): An investigation of the relationships between the bridge atomic charge sumand the molecular polarizabilities of push-pull polyenes. 132 Jian Wu and Yuansheng Jiang, Chem. Phys. Lett,311,315(1999):Optimization of basis sets in valence bond calculations 133 Shuhua Li,Jing Ma and Yuansheng Jiang, Int. J. Quantum. Chem. 78,153(2000): Pair-Correlated Configuration Interaction Method and Its Approximate Version for Solving the Electron Correlation Problem in Molecules. 134 Jian Wu and Yuansheng Jiang, J. Comput. Chem. 21,856(2000):The valence bond calculations for conjugated hydrocarbons having 24-28π-electrons 135 Mingli Yang and Yuansheng Jiang, Phys.Chem.Chem.Phys.3,167(2001):A theoretical study of second hyperpolarizabilities for donor-acceptor-donor molecules. 136 Mingli Yang and Yuansheng Jiang, PHYS CHEM CHEM PHYS 3 (19): 4213-4217 (2001): Molecular design for squaraines with large positive or negative third-order optical nonlinearity 137 Zhao-Xu Chen, Chungen Liu, Yi Chen, and Yuan-Sheng Jiang, CHEM PHYS 270 (2): 253-261 (2001): Theoretical investigation on BaTiO3 with periodic density functional theory BLYP method 138 Mingli Yang and Yuansheng Jiang, CHEM PHYS 274 (2-3): 121-130 (2001): Structure-property correlation in static electronic second-order hyperpolarizabilities of centrosymmetric squaraines 139 Zhao-Xu Chen, Yi Chen, and Yuan-Sheng Jiang, J. Phys.Chem. B ,105,5766(2001):DFT Study on Ferroelectricity of BaTiO3. 140 Mingli Yang, Shuhua Li ,Jing Ma, Yuansheng Jiang, Chem. Phys. Lett. 354,316(2002):An MP2 study of linear polarizabilities and second-order hyperpolarizabilities for centrosymmetric squaraines. 141 SHUHUA LI ,JING MA,YUANSHENG JIANG, J. Comput. Chem. 23, 237(2002):Linear Scaling Local Correlation Approach for Solving the Coupled Cluster Equations of Large Systems. 142 Yi Gao ,Chun-Gen Liu and Yuan-sheng Jiang, J. Phys. Chem. A. 106, 2592(2002):The Valence Bond Study for Benzenoid Hydrocarbons of Medium to Infinite Sizes. 143 Y. Jiang and S. Li, <Valence Bond Theory> D. L. Cooper, Editor, ELSEVIER 2002: Chapter 18, Valence Bond Calculations and Their Applications to Mediun-sized Conjugated Hydrocarbons. 144 Jing Ma, Shuhua Li, and Yuansheng Jiang, Macromolecules 35, 1109(2002): A Time-Dependent DET Study on Band Gaps and Effective Conjugation Lengths of Polyacetylene, Polyphenylene, Polypentafulvene, Polycyclopentadiene, Polypyrrole, Polyfuran, Polyphosphole, and Polythiophene. 145 Weihua Zhu, Guoshi Wu, Yuansheng Jiang, INT J QUANTUM CHEM 86 (4): 390-400 (2002): Substitution effects on the molecular structures and the longitudinal molecular polarizabilities of all-trans polyacetylene oligomers of increasing size. 146 Weihua Zhu, Guoshi Wu, Yuansheng Jiang, INT J QUANTUM CHEM 86 (4): 347-355 (2002): Incorporation of solvent effects into density functional predictions of molecular polarizabilities and hyperpolarizabilities. 147 Yi Gao ,Chun-Gen Liu and Yuan-sheng Jiang, J PHYS CHEM A 106 (21): 5380-5384 (2002):Electronic structure of thiophene oligomer dications: An alternative interpretation from the spin-unrestricted DFT study. 148 Yuan SL, Cai ZT, Xu GY, Jiang YS, COLLOID POLYM SCI 280 (7): 630-636 (2002): Quantitative structure-property relationships of surfactants: prediction of the critical micelle concentration of nonionic surfactants. 149 Chen ZX, Chen Y, Jiang YS, J PHYS CHEM B 106 (39): 9986-9992 (2002): Comparative study of ABO(3) perovskite compounds. 1. ATiO(3) (A = Ca, Sr, Ba, and Pb) perovskites. 150 Li SH, Ma J, Jiang YS, CHINESE J CHEM 20 (11): 1168-1179 (2002): Kekule-based valence bond model. I. The ground-state properties of conjugated pi-systems. 151 Ma J, Li SH, Jiang YS, CHINESE J CHEM 20 (11): 1180-1191 (2002): Kekule-based valence bond model. II. Diels-Alder reactivity of polycyclic aromatic hydrocarbons. 152 Yuan SL, Cai ZT, Jiang YS, NEW J CHEM 27 (3): 626-633 (2003): Molecular simulation study of alkyl monolayers on the Si(111) surface. 153 Gao Y, Liu CG, Jiang YS, SCI CHINA SER B 46 (1): 7-12 (2003): Photochemical properties of carotenoids: what can we get from the VB model? 154 Li SH, Ma J, Jiang YS, J CHEM PHYS 118 (13): 5736-5745 (2003): Pair-correlated coupled cluster theory: An alternative multireference coupled cluster method. 155 Zhang GL, Ma J, Jiang YS, MACROMOLECULES 36 (6): 2130-2140 (2003): Effects of silole content and doping on the electronic structures and excitation energies of silole/thiophene cooligomers. 156 Zhang GB, Li SH, Jiang YS, TETRAHEDRON 59 (19): 3499-3504(2003): Substituent effect of the spin-coupling constant through m-phenylene in m-xylylene and its derivatives. 157 Chen H, Li SH, Jiang YS, J PHYS CHEM A 107 (23): 4652-4660 (2003): A density functional theory study on the intramolecular proton transfer in the enzyme carbonic anhydrase. 158 Zhang GB, Li SH, Jiang YS, J PHYS CHEM A 107 (29): 5573-5582 (2003): Effects of substitution on the singlet-triplet energy splittings and ground-state multiplicities of m-phenylene-based diradicals: A density functional theory study. 159 Ma J, Li SH, Liu CG, Jiang YS, J CHIN CHEM SOC-TAIP 50 (3B): 717-728 SI (2003): The valence bond calculations on conjugated hydrocarbons of medium to infinite sizes. 160 Pei Y, Ma J, Jiang YS, LANGMUIR 19 (18): 7652-7661 (2003): Formation mechanisms and packing structures of alkoxyl and alkyl monolayers on Si(111): Theoretical studies with quantum chemistry and molecular simulation models. 161 Zhang GB, Li SH, Jiang YS, ORGANOMETALLICS 22 (19): 3820-3830 (2003): Dehydrogenation of methane by gas-phase Os+: A density functional study. 162 Ganbing Zhang, Shuhua Li, Yuansheng Jiang Tetrahedron 2003 , 59(19), 3499-3504. Substituent effect of the spin-coupling constant through m-phenylene in m-xylylene and its derivatives 163 Haibo Ma, Chungen Liu, Yuansheng Jiang, J. Chem. Phys. 120(19): 9316-9320 (2004): "Triplet-excited region" in polyene oligomers revisited: Pariser-Parr-Pople model studied with the density matrix renormalization group method 164 Ganbing Zhang, Shuhua Li, Yuansheng Jiang, Organometallics，2004，23(15)，3656-3667, Density Functional Study on the Mechanisms of the Reactions of Gas-Phase OsOn+ (n=1-4) with Methane 165 Xin Wang, Shuhua Li, Yuansheng Jiang, Inorg. Chem. 43(20), 6479-6489 2004, Mechanism of H2O2 Dismutation Catalyzed by a New Catalase Mimic (a Non-Heme Dibenzotetraaza[14]annulene-Fe(III) Complex): A Density Functional Theory Investigation 166 Cao H, Ma J, Zhang GL, et al. Borole/thiophene cooligomers and copolymers with quinoid structures and biradical characters MACROMOLECULES 38 (4): 1123-1130 FEB 22 2005 167 Haibo Ma, Fei Cai, Chungen Liu,* and Yuansheng Jiang*, J. Chem. Phys. 122, 104909 (2005): Spin distribution in neutral polyene radicals: Pariser--Parr--Pople model studied with the density matrix renormalization group method 168 Haibo Ma, Chungen Liu, and Yuansheng Jiang, J. Chem. Phys. 123, 084303 (2005): Theoretical study of the lowest * excitation energies for neutral and doped polyenes 169 Guiling Zhang, Jing Ma and Yuansheng Jiang, J. Phys. Chem. B. ; 2005; 109(28); 13499-13509: Charge-Doped and Heteroatom-Substituted Polysilane, Poly(vinylenedisilanylene), and Poly(butadienylenedisilanylene): Electronic Structures and Band Gaps 170 Yujuan Wang, Jing Ma and Yuansheng Jiang, J. Phys. Chem. A.; 2005; 109(32); 7197-7206: Tuning of Electronic Structures of Poly(p-phenylenevinylene) Analogues of Phenyl, Thienyl, Furyl, and Pyrrolyl by Double-Bond Linkages of Group 14 and 15 Elements 171 Xin Wang, Shuhua Li*, and Yansheng Jiang, J. Phys. Chem. A. 109, 10770-10775 (2005): A Theoretical Study of the Mechanism of Phosphine-Catalyzed Hydroalkoxylation of Methyl Vinyl Ketone 172 Shuhua Li*, Jun Shen, Wei Li, and Yuansheng Jiang, J. Chem. Phys. 125, 074109 (2006): An efficient implementation of the "cluster-in- molecule" approach for local electron correlation calculations. 173 Nan Jiang, Jing Ma, andYuansheng Jiang, J. Chem. Phys.; 2006, 124, 114112: Electrostatic field-adapted molecular fractionation with conjugated caps for energy calculations of charged biomolecules 174 Haibo Ma, Chungen Liu,* and Yuansheng Jiang*, J. Phys. Chem. B 110, 26488-26496 (2006): Theoretical Investigation of Static Characterization on Nonlinear Elementary Excitations in trans-Polyacetylene 175 Suci Meng, Jing Ma, Yuansheng Jiang, J. Phys. Chem. B 2007, 111, 4128-4136: Solvent Effects on Electronic Structures and Chain Conformations of α-Oligothiophenes in Polar and Apolar Solutions 176 Wei Li, Shuhua Li*, and Yuansheng Jiang, J. Phys. Chem. A 111, 2193-2199 (2007): Generalized Energy-Based Fragmentation Approach for Computing the Ground-State Energies and Properties of Large Molecules 177 Weifeng Hu, Haibo Ma, Chungen Liu,* and Yuansheng Jiang*, J. Chem. Phys. 126, 044903 (2007): Static polarizability and second hyperpolarizability of closed- and open-shell \pi-conjugated polymers