纪念张乾二院士

Chen, Z.H.; Ying, F.M.; Chen, X.; Song, J.S.; Su, P.F.; Song, L.C.; Mo, Y.R.; Zhang, Q.E.; Wu, W. XMVB 2.0: A New Version of Xiamen Valence Bond Program International Journal of Quantum Chemistry, 2015, 115(11):731-737

Cao, F.; Tan, K.; Lin, M.H.; Zhang, Q.E. A density functional study of N-doped TiO2 anatase cluster Chinese Journal of Chemistry, 2009, 28(8):998-1002

Qi, J.Y.; Liang, H.; Chen, M.D.; Wu, W.; Zhang, Q.E.; Au, C.T. Density functional theory study of CnF3- (n=1-9) clusters International Journal of Mass Spectrometry, 2009, 282(1-2):56-63

Qi, J.Y.; Chen, M.D.; Wu, W.; Zhang, Q.E.; Au, C.T. Parity alternation of interstellar molecules cyanopolyynes HCnN (n=1-17) Chemical Physics, 2009, 364(1-3):31-38

Zhang, X.; Zhou, G.W.; Tan, K.; Guo, G.C.; Lin, M.H; Zhang, Q.E. . Hyperpolarizabilities of chelidamic acid complexes Mm(C7H3O5N)n (M=Cu, Ag): theoretical analysis Chinese Journal of Chemistry, 2009, 27(11):2113-2120

Chen, Z.H.; Zhang, Q.E.; Wu, W. A new algorithm for inactive orbital optimization in valence bond theory Science in China Series B-Chemistry, 2009, 52(11):1879-1884

陈振华; 张乾二; 吴玮价键方法中的非活性轨道优化新算法 中国科学B辑, 2009, 39(11):1424-1429

谭凯; 吕鑫; 林梦海; 张乾二 正、负和中性TiP10团簇结构与电子性质的密度泛函研究 高等学校化学学报, 2008, 29(12):2350-2353

朱纯; 谭凯; 林梦海; 张乾二 Theoretical study on the electronic structures of small TinNm(n+m=5,6) clusters 结构化学, 2008, 27(10):1181-1187

陈健; 谭凯; 林梦海; 张乾二 过渡金属氧化物(M2O5)m=1,2+ (M=V, Nb, Ta)与C2H4气相反应机理的密度泛函研究 高等学校化学学报, 2008, 29(9):1821-1825

Yang, J.; Qi, J.Y.; Chen, M.D.; Zhang, Q.E.; Au,C.T. Parity alternation of linear ground-state hydrogenated cationic carbon clusters HCnSi+ (n=1-10) International Journal of Mass Spectrometry, 2008, 272(2-3):173-179

Yang, J.; Qi, J.Y.; Chen, M.D.; Zhang, Q.E.; Au,C.T. Parity alternation of linear ground-state hydrogenated cationic carbon clusters HCn+ (n=1-10) International Journal of Mass Spectrometry, 2008, 272(2-3):165-171

张欣; 黄婷婷; 谭凯; 林梦海; 张乾二 (ZnS)n(n=6～12)团簇三阶非线性光学性质的理论研究 高等学校化学学报, 2007, 29(6):1126-1130

Xu, X.F.; Cao,Z.X.; Zhang, Q.E. What definitively controls the photochemical activity of methylbenzonitriles and methylanisoles? Insights from theory Journal of Physical Chemistry A, 2007, 111(26):5775-5783

Wu, X.; Lu, X.;Tan, K; Zhang, Q.E. Structures and electronic properties of M2C2@C78 (M = Ti, Zr, Hf): a density functional theory study Journal of Nanoscience and Nanotechnology, 2007, 7(4-5):1346-1352

Huang, T.T.; Tan, K.; Lin, M.H.; Zhang, Q.E. CVD reactions of TiCl4 with ammonia: a quantum chemical study Chinese Journal of Chemistry, 2007, 25(7):910-912

Chen, M.D.; Liu, J.W.; Dang, L.; Zhang, Q.E.; Au, C.T. A density functional study of the structures and energies of CnN5- (n=1-13) clusters International Journal of Mass Spectrometry, 2007, 261(1):57-67

Chen, M.D.; Liu, J.; Chen, Q.B.; Zhang, Q.E.; Au, C.T. Parity alternation of linear ground-state CnS2- (n=6-18) clusters International Journal of Mass Spectrometry, 2007, 262(1-2):136-143

Chen, M.D.; Chen, Q.B.; Liu, J.; Zheng, L.S.; Zhang, Q.E.; Au, C.T. Parity alternation of ground-state Pn-and Pn+(n=3-15) phosphorus clusters Journal of Physical Chemistry A, 2007, 111(2):216-222

洪家岁; 王娴; 谭凯; 林梦海; 张乾二 锰团簇Mn5和Mn6几何结构与磁性的分析 化学学报, 2006, 64(10):1063-1067

Xu, X.F.; Cao,Z.X.; Zhang, Q.E. Computational characterization of low-lying states and intramolecular charge transfers in N-phenylpyrrole and the planar-rigidized fluorazene Journal of Physical Chemistry A, 2006, 110(5):1740-1748

Chen, M.D.; Li, X.B.; Yang, J.; Zhang, Q.E.; Au, C.T. A density functional study on beryllium-doped carbon dianion clusters CnBe2- (n=4-14) Journal of Physical Chemistry A, 2006, 110(13):4502-4508

Chen, M.D.; Li, X.B.; Yang, J.; Zhang, Q.E.; Au, C.T. Parity alternation in the linear ground-state beryllium-doped carbon clusters BeCn- (n=1-8) International Journal of Mass Spectrometry, 2006, 253(1-2):30-37

Cao, Z.X.; Jin, X.; Zhou, Z.H.; Zhang, Q.E. Protonation of metal-bound alpha-hydroxycarboxylate ligand and implication for the role of homocitrate in nitrogenase: Computational study of the oxy-bidentate chelate ring opening International Journal of Quantum Chemistry, 2006, 106(9):2161-2168

朱纯; 李春森; 谭凯; 林梦海; 张乾二 TixNy团簇结构的密度泛函研究 化学学报, 2005, 63(19):1807-1812

王娴; 林梦海; 谭凯; 王繁; 张乾二 铌团簇和配合物的多面体分子轨道理论研究 高等学校化学学报, 2005, 26(8):1497-1501

谭凯; 林梦海; 王南钦; 张乾二 计算机模拟铌原子簇的稳定构型和能量性质 化学学报, 2005, 63(1):23-26

谭凯; 林梦海; 王南钦; 张乾二 金红石型TiO2表面嵌入簇模型的密度泛函研究 高等学校化学学报, 2005, 26(6):1118-1121

李晓波; 陈明旦; 党丽; 梁晖; 张乾二 CnP2+(n=1～7)团簇结构与能量的密度泛函研究 厦门大学学报(自然科学版), 2005, 44(S1):322-325

李春森; 曹泽星; 吴玮; 林梦海; 张乾二 Pdn(n=2～13)团簇的密度泛函理论研究 高等学校化学学报, 2005, 26(1):116-120

金夕; 曹泽星; 张乾二 氮分子与过渡金属中心钼、铁、钒相互作用的理论研究 高等学校化学学报, 2005, 26(8):1522-1526

陈健; 谭凯; 林梦海; 张乾二 过渡金属混合簇Nb2Rh2的密度泛函研究 化学学报, 2005, 63(21):1957-1961

曹志霁; 莫亦荣; 林梦海; 张乾二 MenCH3-nO-溶剂化自由能和MenCH3-nOH(n=0,1,2,3)在水溶液中酸性次序翻转的理论研究:离散-连续组合模型 厦门大学学报(自然科学版), 2005, 44(3):373-376

Xu, X.F.; Cao,Z.X.; Zhang, Q.E. Theoretical study of photoinduced singlet and triplet excited states of 4-dimethylaminobenzonitrile and its derivatives Journal of Chemical Physics, 2005, 122(19):194

Wang, X.; Cao, Z.X.; Lu, X.; Lin, M.H.; Zhang, Q.E. Structureand stability of binary transition-metal clusters (NbCo)(n) (n <= 5): A relativistic density-functional study Journal of Chemical Physics, 2005, 123(6):064315

Tan, K; Lin, M.H.; Wang, N.Q.; Zhang, Q.E. Reduction of nitric oxide over rutile-supported Cu surfaces: A quantum chemical study Chinese Journal of Chemistry, 2005, 23(11):1479-1482

Song, L.C.; Mo, Y.R.; Zhang, Q.E.; Wu, W. XMVB*: A program for ab initio nonorthogonal valence bond computations Journal of Computational Chemistry, 2005, 26(5):514-521

Song, L.C.; Liu, M.H.; Wu, W.; Zhang, Q.E.; Mo, Y.R. Origins of rotational barriers in hydrogen peroxide and hydrazine Journal of Chemical Theory and Computation, 2005, 1(3):394-402

Song, L.C.; Lin, Y.C.; Wu, W.; Zhang, Q.E.; Mo, Y.R. Steric strain versus hyperconjugative stabilization in ethane congeners Journal of Physical Chemistry A, 2005, 109(10):2310-2316

Chen, M.D.; Li, X.B.; Dang, L.; Liang, H.; Zhang, Q.E.; Au, C.T. A density functional study of phosphor-us-doped clusters CnP3+ (n=1-8) Journal of Molecular Structure (Theochem), 2005, 718(1-3):133-140

Cao, Z.X.; Zhou, Z.H.; Wan, H.L.; Zhang, Q.E. Enzymatic and catalytic reduction of dinitrogen to ammonia: Density functional theory characterization of alternative molybdenum active sites International Journal of Quantum Chemistry, 2005, 103(3):344-353

Cao, Z.X.; Zhang, Q.E. Computational analyses of singlet-singlet and singlet-triplet transitions in mononuclear gold-capped carbon-rich conjugated complexes Journal of Computational Chemistry, 2005, 26(12):1214-1221

Cao, Z.X.; Jin, X.; Zhang, Q.E. Density functional study of the structure of the FeMo cofactor with an interstitial atom and homocitrate ligand ring opening Journal of Theoretical & Computational Chemistry, 2005, 4

曾阔; 张敬来; 曹泽星; 张乾二 M+-C6H6复合物结构与成键性质的理论研究 结构化学, 2004, 23(9):1051-1055

徐昕; 吕鑫; 王南钦; 张乾二 金属氧化物表面化学吸附和反应的量子化学簇模型方法研究 物理化学学报, 2004, 20(增刊):1045-1054

王延金; 张敬来; 曹泽星; 张乾二 Pd6簇与H2分子相互作用的密度泛函理论研究 化学学报, 2004, 62(18):1775-1779

王娴; 林梦海; 张乾二 过渡金属纯簇和混合簇的密度泛函研究：Nb4,Co4和Nb2Co2 化学学报, 2004, 62(18):1689-1694

林玉春; 黄斌; 谭凯; 林梦海; 张乾二 过渡金属团簇Crn结构的理论研究 厦门大学学报(自然科学版), 2004, 43(6):806-809

柯宏伟; 张乾二 (BN)n富勒烯和单层BN纳米管的图形理论方法研究 高等学校化学学报, 2004, 25(3):543-546

陈明旦; 焦毓才; 罗海彬; 刘建文; 张乾二 原子团簇Ge11同分异体的密度泛函研究 结构化学, 2004, 23(2):227-231

陈明旦; 党丽; 梁晖; 刘明宏; 张乾二 CnP4-(n=1～7)团簇结构与能量的密度泛函研究 化学学报, 2004, 62(18):1669-1677

曹志霁;王朝杰;谭凯;林梦海;张乾二 用离散-连续模型计算NH2-,NH3和NH4+的溶剂化自由能 高等学校化学学报, 2004, 25(1):116-119

曹志霁; 莫亦荣; 林梦海; 张乾二 XH-NH3(X=F,Cl,Br)质子传递的溶剂效应:簇模型,连续介质模型和离散-连续组合模型的比较 化学学报, 2004, 62(18):1683-1688

Zhang, L.L.; Wu, W.; Mo, Y.R.; Zhang, Q.E. Applications of graphic method to C20, C60, and achiral single-wall nanotubes International Journal of Quantum Chemistry, 2004, 98(1):51-58

Zhang, C.J.; Cao, Z.X.; Wum H.S.; Zhang, Q.E. Linear and nonlinear feature of electronic excitation energy in carbon chains HC2n+H and HC2nH International Journal of Quantum Chemistry, 2004, 98(3):299-308

Wang, Y.J.; Xu, J.Q.; Cao, Z.X.; Zhang, Q.E. Spherical double electric layer structure and unprecedented high stability of the P20O20 cage and its anionic endohedral complex Na-@P20O20 Journal of Physical Chemistry B, 2004, 108(15):4579-4581

Song, L.C.; Wu, W.; Zhang, Q.E.; Shaik, S. VBPCM: a valence bond method that incorporates a polarizable continuum model Journal of Physical Chemistry A, 2004, 108(28):6017-6024

Song, L.C.; Wu, W.; Zhang, Q.E.; Shaik, S. A practical valence bond method: a configuration interaction method approach with perturbation theoretic facility Journal of Computational Chemistry, 2004, 25(4):472-478

Mo, Y.R.; Wu, W.; Song, L.C.; Lin, M.H.; Zhang, Q.E.; Gao, J.L. The magnitude of hyperconjugation in ethane: A perspective from ab initio valence bond theory Angewandte Chemie, International Edition,2004

Mo, Y.R.; Song, L.C.; Wu, W.; Zhang, Q.E. Charge transfer in the electron donor-acceptor complex BH3NH3 Journal of American Chemical Society, 2004, 126(12):3974-3982

Luo,H.B.; Li,X.B.; Zhang, Q.E.; Chen,M.D.;Cheng,Y.K. A density functional theory study of germanium Ge11 clusters Journal of Molecular Structure (Theochem), 2004, 67(1-3):83-86

Lu, X.; Zhu, M.P.; Wang, X.L.; Zhang, Q.E. Producing reactive species on Si(100), Ge(100), and Si(111) surfaces by attachments of diacetylenes Journal of Physical Chemistry B, 2004, 108(14):4478-4484

Liu, J.W.; Chen, M.D.; Zheng, L.S.; Zhang, Q.E.; Au, C.T. Theoretical study of arsenic-doped carbon clusters CnAs- (n=1-11) Journal of Physical Chemistry A, 2004, 108(26):5704-5709

Guo,C.; Cao,Z.X.; Zhang, Q.E. Theoretical study of dissociative potential energy curves and photodissociation mechanisms of the Mg+-pyridine complex in the low-lying states Chemical Physics Letters, 2004, 386(4-6):448-453

Chen, M.D.; Liu, J.W.; Dang, L.; Zhang, Q.E.; Au, C.T. A density functional study on nitrogen-doped carbon clusters CnN3- (n=1-8) Journal of Chemical Physics, 2004, 121(23):11661-11667

Chen, M.D.; Liang, H.; Liu, M.H.; Zhang, Q.E.; Au, C.T. A density functional study of the structures and energies of CnP5- (n=1-7) clusters International Journal of Mass Spectrometry, 2004, 232(2):165-170

Cao,Z.X.; Zhang, Q.E. Effects of chain length and Au spin-orbit coupling on 3(ππ*) emission from bridging Cn2- units: theoretical characterization of spin-forbidden radiative transitions in metal-capped one-dimensional carbon chains [H3PAu(C≡C)nAuPH3] Chemistry- a European Journal, 2004, 10(8):1920-1925

Cao, Z.J.; Lin, M.H.; Zhang, Q.E.; Mo, Y.R. Studies of solvation free energies of methylammoniums and irregular basicity ordering of methylamines in aqueous solution by a combined discrete-continuum model Journal of Physical Chemistry A, 2004, 108(19):4277-4282

Lu,X.; Tian, F.; Zhang, Q.E. The [2+1] cycloadditions of dichlorocarbene, silylene, germylene, and oxycarbonylnitrene onto the sidewall of armchair (5,5) single-wall carbon nanotube Journal of Physical Chemistry B, 2003, 107

张聪杰; 曹泽星; 林成德; 张乾二 富勒烯和碳纳米管稳定性与形成机理的图形理论定性研究 中国科学B辑, 2003, 33(5):370-376

许雪飞; 李春森; 谭凯; 林梦海; 张乾二 富勒烯团簇BxN36-x的电子结构研究 厦门大学学报(自然科学版), 2003, 42(5):617-620

王延金; 曹泽星; 张乾二 铜簇Cun-和羰基铜簇CunCO- (n=2～7)的结构与光谱性质的密度泛函理论研究 高等学校化学学报, 2003, 24(4):678-681

刘明宏; 焦毓才; 刘建文; 张乾二 原子团簇P13结构的密度泛函研究 厦门大学学报(自然科学版), 2003, 42(3):331-335

廖新丽; 吴玮; 莫亦荣; 张乾二 HNC-HCN成键特征的价键理论 中国科学B辑, 2003, 33(3):253-260

陈衍芬; 宋凌春; 吴玮; 张乾二 SN2反应Xl-+CH3Xr→XlCH3+Xl- (Xl=Xr=F,Cl,Br,I) 的价键方法研究 高等学校化学学报, 2003, 24(12):2227-2230

Zhu, J.; Cao, Z.X.; Zhang, Q.E. Theoretical study on reactions of O3+ and N2: novel routes to dinitrogen bond activation Chemical Physics Letters, 2003, 377(1-2):184-188

Zhang, C.J.; Zhang, L.L.; Cao, Z.X.; Zhang, Q.E. Isomerization mechanisms of C5H2 on the triplet and singlet potential energy surfaces Chinese Journal of Chemistry, 2003, 21(2):117-120

Zhang, C.J.; Cao, Z.X.; Zhang, Q.E. Size dependence of electronic excitation energy in linear C2nH and C2n-1N Chemical Research in Chinese Universities, 2003, 19(4):454-458

Zhang, C.J.; Cao, Z.X.; Lin, C.D.; Zhang, Q.E. Qualitatively graph-theoretical study on stability and formation of fullerenes and nanotubes Science in China Series B-Chemistry, 2003, 46(6):513-520

Wang, Y.J.; Cao, Z.X.; Zhang, Q.E. Density functional study of multiple H2 adsorption and activation on a Pd6 cluster Chemical Physics Letters, 2003, 376(1-2):96-102

Wang, C.J.; Xu, X.; Cao, Z.J.; Ye, S.; Zhang, Q.E. Theoretical study of the insertion reactions of Zr+ into HF, HCl, H2O, H2S, NH3, PH3, CH4, and SiH4 Journal of Physical Chemistry A, 2003, 107(34):6681-6687

Su, Z.; Lu, X.; Zhang, Q.E. The chemisorption of NO on Si(111)-7 x 7 surface: a DFT study Chemical Physics Letters, 2003, 375(1-2):106-112

Mo, Y.R.; Wu, W.; Zhang, Q.E. Study of intramolecular electron transfer with a two-state model based on the orbital deletion procedure Journal of Chemical Physics, 2003, 119(13):6448-6456

Mo, Y.R.; Schleyer, P.V.; Wu, W.; Zhang, Q.E.; Gao, J.L. Importance of electronic delocalization on the C-N bond rotation in HCX(NH2) (X = O, NH, CH2, S, and Se) Journal of Physical Chemistry A, 2003, 107(46):10011-10018

Lu, X.;Yuan, Q.H.; Zhang, Q.E. Sidewall-epoxidation of single-walled carbon nanotubes: a theoretical prediction Organic Letters, 2003, 5(19):3527-3530

Lu, X.;Wang, X.L.; Yuan, Q.H.; Zhang, Q.E. Diradical mechanisms for the cycloaddition reactions of 1,3-butadiene, benzene, thiophene, ethylene, and acetylene on a Si(111)-7x7 surface Journal of American Chemical Society, 2003, 125(26):7923-7929

Lu, X; Tian, F.; Xu, X.; Wang, N.Q.; Zhang, Q.E. A theoretical exploration of the 1,3-dipolar cycloadditions onto the sidewalls of (n,n) armchair single-wall carbon nanotubes Journal of American Chemical Society, 2003, 125(34):10459-10464

Lu, X; Tian, F.; Wang, N.Q.; Zhang, Q.E. Hydroboration and hydrogenation of single-walled carbon nanotubes: A ONIOM2 study Abstracts of Papers of the American Chemical Society, 2003, 225

Lu, X; Su, Z.; Xu, X; Wang, N.Q.; Zhang, Q.E. The chemistry of HN3 on Ge(100)-2x1: a theoretical study Chemical Physics Letters, 2003, 371(1-2):172-177

Long, L.S.; Lu, X.; Tian, F.; Zhang, Q.E. Hydroboration of C(100) surface, fullerene, and the sidewalls of single-wall carbon nanotubes with borane Journal of Organic Chemistry, 2003, 68(11):4495-4498

Liao, X.L.; Mo, Y.R.; Wu, W.; Zhang, Q.E. Ab initio valence bond study on AB-type molecules. A description for XH (X = Li, Be, B, C, N, O, F) and XF (X = Li, Be, B) Chinese Journal of Chemistry, 2003, 21(3):225-231

Liao, X.L.; Mo, Y.R.; Wu, W.; Zhang, Q.E. Ab initio VB studies of the ground and low-lying excited states of BeH and BH Chinese Journal of Chemistry, 2003, 21(8):1005-1010

Chen, M. D.; Zheng, L. S.; Zhang, Q.E.; Liu, M. H.; Au, C. T. Density study of the structures and energies of CnP3- (n = 2-8) clusters Journal of Physical Chemistry A, 2003, 107(47):10111-10117

Cao, Z.X.; Zhou, Z.H.; Wan, H.L.; Zhang, Q.E. Density functional calculations on the bindingof dinitrogen to the FeFe cofactor in Fe-only nitrogenase: FeFeCo(mu6N2) as intermediate in nitrogen fixation Inorganic Chemistry, 2003, 42(22):6986-6988

Cao, Z.X.; Zhang, Q.E. Is the FeC3- cluster linear? Theoretical study of the equilibrium structure and bonding of FeC3- International Journal of Quantum Chemistry, 2003, 94(3):275-279

Cao, Z.X.; Wu, W.;Zhang, Q.E. Bond length features of linear carbon chains of finite to infinite size: visual interpretation from Pauling bond orders International Journal of Quantum Chemistry, 2003, 94(3):144-149

Cao, Z.X.; Wan, H.L.; Zhang, Q.E. Density functional characterization of N2 dissociation on the step of ruthenium clusters Journal of Chemical Physics, 2003, 119(17):9178-9182

朱军; 曹泽星; 张乾二 卤素氮氧化物的结构和光谱性质的理论研究 化学学报, 2002, 60(6):1040-1044

武海顺; 张聪杰; 张富强; 许小红; 张乾二 (AlN)n+和(AlN)n-(n=1～15)团簇的结构与稳定性 中国科学B辑, 2002, 32(2):186-192

纳米尺寸团簇NinZrn(n=3～5)的几何结构与成键规律研究王艺平; 董昆明; 谭凯; 王娴; 林梦海; 林连堂; 张乾二, ,

王娴; 顾勇冰; 谭凯; 李春森; 林梦海; 张乾二 二元过渡金属团簇V-Co化学键的量化研究 厦门大学学报(自然科学版), 2002, 41(6):763-767

谭凯; 林梦海; 王南钦; 张乾二 计算机模拟铜原子簇的稳定构型和能量性质 化学学报, 2002, 60(1):24-29

宋凌春; 鲁兰原; 吴玮; 曹泽星; 张乾二 从头算VB-MP2组合方法 高等学校化学学报, 2002, 23(11):2133-2136

罗海彬; 刘明宏; 邱志金; 陈明旦; 张乾二 原子团簇Ge7的结构与稳定性 结构化学, 2002, 21(4):432-436

陈明旦; 刘明宏; 刘建文; 焦毓才; 张乾二 硫原子团簇负离子的螺旋结构 结构化学, 2002, 21(5):557-561

Zhang, C.J.; Xu, X; Wu, H.S.; Zhang, Q.E. Geomerty optimization of Cn (n=2-30) with genetic algorithm Chemical Physics Letters, 2002, 364(3-4):213-219

张聪杰; 曹泽星; 武海顺; 徐昕; 张乾二 聚炔烃电子吸收光谱的理论研究 Acta Physico-Chimica Sinica, 2002, 18(7):585-589

Wu, W.; Song, L.C.; Cao, Z.X.; Zhang, Q.E.; Shaik, S. Valence bond configuration interaction: A practical ab initio valence bond method that incorporates dynamic correlation Journal of Physical Chemistry A, 2002, 106(11):2721-2726

Tan, K; Lin, M.H.; Wang, N.Q.; Zhang, Q.E. Interatomic potentials for NiZr alloys from experimental and ab initio calculations Chemical Research in Chinese Universities, 2002, 18(1):38-41

Mo, Y.R.; Song, L.C.; Wu, W.; Cao, Z.X.; Zhang, Q.E. Electronic delocalization: a quantitative study from modern ab initio valence bond theory Journal of Theoretical & Computational Chemistry, 2002, 1(1):137-151

Lu, X; Zhang, L.L.; Xu, X.; Wang, N.Q.; Zhang, Q.E. Can the sidewalls of single-wall carbon nanotubes be ozonized? Journal of Physical Chemistry B, 2002, 106(9):2136-2139

Lu, X; Xu, X; Wu, J.M.; Wang, N.Q.; Zhang, Q.E. Chemisorption of acetonitrile, pyridine and pyrazine on the Si(100)-2x1 surface: theoretical predictions New Journal of Chemistry, 2002, 26(1):160-164

Lu, X; Xu, X; Wang, N.Q.; Zhang, Q.E.; Lin, M.H. High charge flexibility of the surface dangling bonds on the Si(111)-7x7 surface and NH3 chemisorption: a DFT study Chemical Physics Letters, 2002, 335(3-4):364-370

Lu, X; Xu, X; Wang, N.Q.; Zhang, Q.E. Functionalization of the C(100) 2 x 1 surface by 1,3-dipolar cycloadditions: A theoretical prediction Journal of Physical Chemistry B, 2002, 106(23):5972-5974

Lu, X; Xu, X; Wang, N.Q.; Zhang, Q.E. A DFT study of the 1,3-dipolar cycloadditions on the C (100)-2x1 surface Journal of Organic Chemistry, 2002, 67(2):515-520

Lu, X; Tian, F.; Wang, N.Q.; Zhang, Q.E. Organicfunctionalization of the sidewalls of carbon nanotubes by Diels-Alder reactions: A theoretical prediction Organic Letters, 2002, 4(24):4313-4315

Lu, X; Tian, F.; Wang, N.Q.; Zhang, Q.E. Sidewall functionalization of single-wall carbon nanotubes by Diels-Alder cycloaddition: aromaticity makes it viable Abstracts of Papers of the American Chemical Society, 2002, 224

Lu, X; Tian, F.; Wang, N.Q.; Xu, X.; Zhang, Q.E. Sidewall oxidation and complexation of carbon nanotubes by base-catalyzed addition of transition metal oxide: a theoretical prediction Abstracts of Papers of the American Chemical Society, 2002, 224

Lu, X; Tian, F.; Xu, X; Wang, N.Q.; Zhang, Q.E. Which 1,3-dipoles can be attached onto the sidewalls of single-wall carbon nanotubes by 1,3-dipolar cycloadditions? Abstracts of Papers of the American Chemical Society, 2002, 224

Lu, X; Zhang, L.L.; Xu, X.; Wang, N.Q.; Zhang, Q.E. Can the sidewalls of single-wall carbon nanotubes be ozonized? Abstracts of Papers of the American Chemical Society, 2002, 223

Lu, X; Xu, X; Wang, N.Q.; Zhang, Q.E. A DFT study of the 1,3-dipolar cycloadditions on the C (100)-2x1 surface Abstracts of Papers of the American Chemical Society, 2002, 223

Lu, X; Tian, F.; Feng, Y.B.; Xu, X.; Wang, N.Q.; Zhang, Q.E. Sidewall oxidation and complexation of carbon nanotubes by base-catalyzed cycloaddition of transition metal oxide: a theoretical prediction Nano Letters, 2002, 2(11):1325-1327

Chen, M.D.; Liu, M.L.; Liu, J.W.; Zhang, Q.E.; Au, C.T. A density functional study for the isomers of cationic sulfur clusters Journal of Molecular Structure (Theochem), 2002, 582:205-212

Cao, Z.X.; Wu, W.; Zhang, Q.E. Electronic structure of osmium dinitrides and dinitrogen molecule activation by the osmium atom Molecular Physics, 2002, 100(4):517-522

Cao, Z.X.; Wang, Y.J.; Zhu, J.; Wu, W.;Zhang, Q.E. Static polarizabilities of copper cluster monocarbonyls CunCO (n=2-13) and selectivity of CO adsorption on copper clusters Journal of Physical Chemistry B, 2002, 106(37):9649-9654

武海顺; 张聪杰; 许小红; 王海燕; 陈宏; 黄荣彬; 郑兰荪; 张乾二 (AlN)n 团簇的结构与稳定性 中国科学B辑, 2001, 31(1):42-48

武海顺; 许小红; 张聪杰; 张富强; 张乾二 (HAlNH)n(n=1-15)团簇的结构与稳定性 科学通报, 2001, 46(9):713-719

吴玮; 宋凌春; 莫亦荣; 曹泽星; 张乾二 现代价键理论研究进展 厦门大学学报(自然科学版), 2001, 40(2):338-343

宋凌春; 吴玮; 曹泽星; 张乾二 价键理论中的组态相互作用 高等学校化学学报, 2001, 22(11):1896-1897

宋凌春; 罗彦; 董昆明; 吴玮; 莫亦荣; 张乾二 价键理论的对不变式方法——Ⅱ.无自旋价键计算程序Xiamen 中国科学B辑, 2001, 31(6):553-560

吕鑫; 徐昕; 王南钦; 张乾二; 林梦海六元和五元环芳香化合物在Si(001)-2×1面上的Diels-Alder加成反应——结合能与芳香化合物共振能的相关性 中国科学B辑, 2001, 30(6):504-507

林梦海; 王艺平; 顾勇冰; 张乾二 纳米尺寸合金Ti-Ni,Zr-Ni结构与有机多烯分子的等瓣相似 厦门大学学报(自然科学版), 2001, 40(2):381-386

董昆明; 王艺平; 林梦海; 莫亦荣; 吴玮; 张乾二 NixZry ( x: y= 1:2 或2:1)团簇的量子化学研究 化学物理学报, 2001, 14(2):163-170

陈明旦; 刘明宏; 罗海彬; 邱志金; 张乾二 小分子硫原子团簇的结构稳定性 结构化学, 2001, 20(5):399-405

Lu, X.; Zhang, Q.E.; Lin, M.C. Adsorptions of methanol,formaldehyde and formic acid on the Si(100)-2x1 Surface: a computational study Physical Chemistry Chemical Physics, 2001, 3(11):2156-2161

Lu, X.; Xu, X.; Wang, N.Q.; Zhang, Q.E.; Lin, M.C. Chemisorption and decomposition of thiophene and furan on the Si(100)-2 x 1 surface: A quantum chemical study Journal of Physical Chemistry B, 2001, 105(41):10069-10075

Lu, X.; Lin, M.C.; Xu, X.; Wang, N.Q.; Zhang, Q.E. Theoretical study of [4+2] cycloadditions of some 6- and 5-member ring aromatic compounds on the Si(001)-2 x 1 surface: correlation between binding energy and resonance energy Physchemcomm, 2001, 13:3

Lu, X.; Lin, M.C.; Xu, X.; Wang, N.Q.; Zhang, Q.E. Diels-Alder addition of some 6- and 5-member ring aromatic compounds on the Si(001)-2×l surface: dependence of the binding energy on the resonance energy of the aromatic compounds Science in China, Series B: Chemistry,2001

Lu, X.; Fu, G.; Wang, N.Q.; Zhang, Q.E.; Lin, M.C. A theoretical study of HN3 reaction with the C(100)-2 x 1 surface Chemical Physics Letters, 2001, 343

Chen, M.D.; Liu, M.L.; Zheng, L.S.; Zhang, Q.E.; Au, C.T. A density functional study for the isomers of anionic sulfur clusters Sn- (n=3-20) Chemical Physics Letters, 2001, 350(1

Chen, M.D.; Liu, M.L.; Luo, H.B.; Zhang, Q.E.; Au, C.T. Geometric structures and structural stabilities of neutral sulfur clusters Journal of Molecular Structure (Theochem), 2001, 548:133-141

Cao, Z.X.; Zhang, Q.E.; Peyerimhoff, S.D. Theoretical characterization of photoisomerization channels of dimethylpyridines on the singlet and triplet potential energy surfaces Chemistry- a European Journal, 2001, 7(9):1927-1935

Cao, Z.X.; Peyerimhoff, S.D.; Grein,F.; Zhang, Q.E. Ab initio multireference configutarion interaction study of the electronic spectra of carbon anions C2n+1- (n=2-5) Journal of Chemical Physics, 2001, 115(5):2062-2068

武海顺; 张聪杰; 许小红; 郑兰荪; 张乾二; Structure and stability of (AlN)n clusters Science in China, Series B: Chemistry,2000

块定域波函数方法及其应用莫亦荣; 林梦海; 吴玮; 张乾二, ,

Xian, H.; Cao, Z.X.; Xu,X; Lu, X.; Zhang, Q.E. Theoretical study of low-lying electronic states of CuO and CuO- Chemical Physics Letters, 2000, 326(5-6):485-493

Lu, X.; Xu,X; Wang, N.Q.; Zhang, Q.E. Chemisorption of CO at strongly basic sites of MgO solid: A theoretical study Journal of Physical Chemistry B, 2000, 104(43):10024-10031

Chen, M. D.; Luo, H.B.; Qiu, Z.J.; Zhang, Q.E.; Au, C. T. A theoretical study on the structures of phosphorus clusters P12 Main Group Metal Chemistry, 2000, 23(5):291-297

Chen, M. D.; Luo, H.B.; Liu. M.H.; Zhang, Q.E.; Au, C. T. A theoretical study of the isomers of phosphorus clusters P11, P11+ and P11- Main Group Metal Chemistry, 2000, 23(7):361-367

Chen, M. D.; Huang, R. B.; Zheng, L. S.; Zhang, Q.E.; Au, C. T. A theoretical study for the isomers of neutral, cationic and anionic phosphorus clusters P5, P7, P9 Chemical Physics Letters, 2000, 325(1-3):22-28

Cao, Z.X.; Sola, M..; Xian, H.; Duran, M.; Zhang, Q.E. Density functional theory study of the structures and stabilities of CuO3- and CuO3 International Journal of Quantum Chemistry, 2000, 81(2):162-168

谭凯;林梦海;吴玮;郑兰荪;张乾二 原子团簇离子TinPm+的几何结构与电子性质研究 高等学校化学学报, 1999, 20(4):598-602

谭凯;林梦海;莫亦荣;张乾二 AuCu团簇分子动力学研究 厦门大学学报(自然科学版), 1999, 38(6):859-864

莫亦荣;林梦海;吴玮;张乾二; Schleyer,P.v.R. Orbital deletion procedure and its applications Science in China Series B-Chemistry, 1999, 42(3):253-260

莫亦荣;林梦海;吴玮;张乾二; Schleyer,P.v.R. 轨道去除方法及其应用 中国科学B辑, 1999, 29(2):148-154

林梦海; 莫亦荣; 谭凯; 林水潮; 郑兰荪; 张乾二 原子团簇VnPm+的几何结构与电子性质研究 化学物理学报, 1999, 12(3):269-272

林梦海;陆云鹏;谭凯;张乾二 团簇离子FenPm+结构的量子化学研究 厦门大学学报(自然科学版).1999.38(5):696-701, ,

傅钢;夏文生;万惠霖;张乾二 Monte Carlo法模拟CO在Fe(100)表面的升温脱附 高等学校化学学报, 1999, 20(3):440-444

曹泽星; 吴玮; 张乾二 化学反应的价键理论研究 中国科学B辑, 1999, 29(1):8-16

Xu, X; Nakatsuji, H.; Lu, X.; Ehara, M.; Cai, Y.; Wang, N.Q.; Zhang, Q.E.; Cluster modeling of metal oxides: case study of MgO and the CO MgO adsorption system Theoretical Chemistry Accounts, 1999, 102(1-6):170-179

Xu, X; Lu, X.; Xian, H.; Cai, Y.; Wang, N.Q.; Zhang, Q.E. Ab initio study on the influence of spin state upon bonding and interaction in Fe-CO Chemical Research in Chinese Universities, 1999, 15(2):163-168

Xu, X; Lu, X.; Wang, N.Q.; Zhang, Q.E.; Ehara, M.; Nakatsuji, H. CASSCF study of bonding in NiCO and FeCO International Journal of Quantum Chemistry, 1999, 72(3):221-231

Lu, X.; Xu, X; Wang, N.Q.; Zhang, Q.E.; Ehara, M.; Nakatsuji, H. Heterolytic adsorption of H2 on ZnO(1010) surface: An ab initio SPC cluster model study Journal of Physical Chemistry B, 1999, 103(14):2689-2695

Lu, X.; Xu, X; Wang, N.Q.; Zhang, Q.E. Convergence from clusters to the bulk solid: Ab initio calculations of (MgO)x (x=2-16) clusters International Journal of Quantum Chemistry, 1999, 73(4):377-389

Lu, X.; Xu,X; Wang, N.Q.; Zhang, Q.E. N2O decomposition on MgO and Li/MgO catalysts: A quantum chemical study Journal of Physical Chemistry B, 1999, 103(17):3373-3379

Lu, X.; Xu,X; Wang, N.Q.; Zhang, Q.E. Bonding of NO2 to the Au atom and Au(111) surface: A quantum chemical study Journal of Physical Chemistry A, 1999, 103(50):10969-10974

Lu, X.; Xu,X; Wang, N.Q.; Zhang, Q.E. Adsorption and decomposition of NO on magnesium oxide: A quantum chemical study Journal of Physical Chemistry B, 1999, 103(27):5657-5664

Lu, X.; Xu,X; Wang, N.Q.; Zhang, Q.E. A quantum chemical study of the NO/MgO chemisorption system: hybrid B3LYP calculations on NO/(MgO)n (n=4,6,8) model systems Chemical Physics Letters, 1999, 300(1-2):109-117

Liao, M.S.; Zhang, Q.E. A theoretical study of the crystal HgCl2 compound Bulletin of the Chemical Society of Japan, 1999, 72(7):1459-1463

Liao, M.S.; Zhang, Q.E. Application of an improved point-charge model to study the crystal Hg2F2 Journal of Solid State Chemistry, 1999, 146(1):239-344

Cao, Z.X.; Xian, H; Wu, W.;Zhang, Q.E. An ab initio molecular orbital study of the electronic spectrum and dissociation features of Li2F Chemical Physics, 1999, 243(1-2):209-213

Cao, Z.X.; Xian, H; Wu, W.;Zhang, Q.E. Visual valence bond rules for chemical reactions Theoretical Chemistry Accounts, 1999, 101(5):352-358

Cao, Z.X.; Wu, W.;Zhang, Q.E. The hybrid DFT and molecular orbital study of structure and molecular bonding of FeO4 and FeO4- Journal of Molecular Structure (Theochem), 1999, 489(2-3):165-176

曹泽星;吴玮;张乾二 Valence bond theoretical study for chemical reactivity Science in China, Ser.B, 1998, 41(6):660-669"

徐昕;中迕博;江原正博;吕鑫;王南钦;张乾二 金属氧化物SPC簇模型方法——嵌入簇点电量的确定 中国科学B辑, 1998, 48(1):40-46

夏文生;汪海有;万惠霖;张乾二 甲硫醇、甲醇在金属表面上的分解反应性能比较研究 高等学校化学学报, 1998, 19(3):438-441

夏文生;汪海有;万惠霖;张乾二 合成气(CO+H2)在Ni,Cu及Ni-Cu合金上甲烷化反应的键级守恒法能学研究 化学学报, 1998, 56(8):773-779

宋凌春;吴玮;林梦海;张乾二 对称群标准正交不可约表示矩阵计算新方法的程序化 厦门大学学报(自然科学版), 1998, 37(2):209-216

吕鑫;徐昕;王南钦;张乾二 簇模型选取的配位数原则——CO/ZnO吸附体系的ab initio研究 高等学校化学学报, 1998, 19(5):783-788

林梦海;刘朝阳;陈飞燕;郑兰荪;张乾二 非晶态原子团簇ConPm+、NinPm+的生成与结构分析 厦门大学学报(自然科学版), 1998, 37(2):217-223

Xu, X.; Nakatsuji , H; Ehara, M.; Lu, X.; Wang N.Q.; Zhang, Q.E. Cluster modeling of metal oxides: the influence of the surrounding point charges on the embedded cluster Chemical Physics Letters, 1998, 292(3):282-288

Xu, X.; Hiroshi, N; Masahiro, E.; Lu, X.; Wang N.Q.; Zhang, Q.E. SPC cluster modeling of metal oxides: ways of determining the values of point charges in the embedded cluster model Science in China Series B-Chemistry, 1998, 41(2):113-121

Wu, W.; Wu, A.A.; Mo, Y.R.; Lin, M.H.; Zhang, Q.E. Efficient algorithm for the spin-free valence bond theoy.I. New strategy and primary expressions International Journal of Quantum Chemistry, 1998, 67(5):287-297

Lu, X.; Xu, X.; Wang, N. Q.; Zhang, Q.E. A molecular orbital study of NO adsorption on magnesium oxide Chemical Research in Chinese Universities, 1998, 14(2):215-217

An ab initio study of N2O decomposition on MgO catalyst Lu, X.; Xu, X.; Wang, N.Q.; Zhang, Q.E. Chinese Chemical Letters, 1998, 9(6):583-586"

An ab initio study of NO/MgO adsorption system Lu, X.; Xu, X.; Wang, N.Q.; Zhang, Q.E. Abstracts of Papers of the American Chemical Society, 1998, 216, U636"

Lu, X.; Xu, X.; Wang, N.Q.; Zhang, Q.E., Ehara, M., Nakatsuji, H. Cluster modeling of metal oxides: how to cut out a cluster? Chemical Physics Letters, 1998, 291(3-4):445-452

Liao, M.S.; Zhang, Q.E.; Schwarz, W. H. E. On bonding, structure, and stability of ternary hydrides A2MH2 (A = Li, Na; M = Pd, Pt) Zeitschrift fuer Anorganische und Allgemeine Chemie, 1998, 624(9):1419-1428

Liao, M.S.; Zhang, Q.E. Electric field-induced shifts of vibrational frequencies of CO adsorbed on Ni, Pd, Pt, Cu, Ag and Au metal (100) surfaces. A theoretical comparative study Journal of the Chemical Society, Faraday Transactions,1998, 94(9):1301-1308

Liao, M.S.; Zhang, Q.E. Dissociation of methane on different transition metals Journal of Molecular Catalysis A: Chemical , 1998, 136(2):185-194

Liao, M.S.; Zhang, Q.E. Chemical Bonding in XeF2, XeF4, KrF2, KrF4, RnF2, XeCl2, and XeBr2: from the gas phase to the solid state Journal of Physical Chemistry A, 1998, 102(52):10647-10654

Liao, M.S.; Lu, X.; Zhang, Q.E. Cyanide adsorbed on coinage metal electrodes: a relativistic density functional investigation International Journal of Quantum Chemistry, 1998, 67(3):175-185

Cao, Z.X.; Wu, W.; Zhang, Q.E. Valence bond study of dissociation behavior and spectroscopic constants for the ground states of LiF and NaF Chemical Research in Chinese Universities, 1998, 14(3):297-303

Cao, Z.X.; Wu, W.; Zhang, Q.E. Construction and applications of symmetrized valence bond wave functions International Journal of Quantum Chemistry, 1998, 66(1):1-7

Cao, Z.X.; Wu, W.; Zhang, Q.E. Spectroscopic constants and bonding features of the low-lying states of LiB and LiB+: comparative study of VBSCF and MO theory International Journal of Quantum Chemistry, 1998, 70(2):283-290

吕鑫; 徐昕; 王南钦; 廖孟生; 张乾二 CO在Cu/ZnO上吸附的簇模型研究 物理化学学报, 1997, 13(11):1005-1009

林梦海; 张乾二 过渡金属异核原子簇化学键研究 2.IB-Ⅷ,IB-ⅥB族金属四核原子簇电子结构研究 化学学报, 1997, 55:147-152

林梦海; 张乾二 过渡金属异核原子簇化学键研究 1.Ⅷ-Ⅷ,ⅥB-Ⅷ族双金属原子簇电子结构研究 化学学报, 1997, 55:140-146

廖孟生; 张乾二 关于立方晶体Mg2NiH4结构中复合体[NiH4]的几何构型 高等学校化学学报, 1997, 18(3):429-433

曹泽星; Miquel Solà; Miquel Duran;张乾二 碳酸脱水酶催化CO2可逆化机制的理论研究 科学通报, 1997, 42(12):1292-1294

曹泽星; 吴玮; 张乾二 分子激发态的价键理论研究——B2分子低激发态的成键特征 中国科学B辑, 1997, 27(5):463-467

Zhong, S. J.; Wang, Y. G.; Zhang, Q.E. Analogy between real irreducible tensor operator and molecular two-particle operator Theoretical Chemistry Accounts, 96(2):135-139,

Xu, X.; Wang, N. Q.; Lu, X.; Zhang, Q.E. Bondings and interactions in Fe-CO: pairing versus unpairing mechanism Chinese Chemical Letters, 1997, 8(5):443-446

Lin, M.H.; Chen, M.D.; Zhang, Q.E.; Chiu, Y.N.; Lai, S.T. Ab initio study on fullerene C44 and its hydrogenates Electronic Journal of Theoretical Chemistry.1997.2:109-117, ,

Liao, M.S.; Zhang, Q.E. A theoretical study of complexes MHx2- and MCly2- in crystalline A2MHx and A2MCly compounds (A = alkali, alkaline earth; M = Ni, Pd, Pt; x = 2, 4, 6; y = 4, 6) Inorganic Chemistry, 1997, 36

Cao,Z.X.; Wu, W.; Zhang, Q.E. Valence bond study on excited states of molecules-bonding features of the low-lying states of molecule B2 Science in China Series B-Chemistry, 1997, 40(5):548-553

Mo, Y.R..; Lin, Z.Y.; Wu,W.,Zhang, Q.E. Bond-distorted orbitals and effects of hybridization and resonance on C−C bond lengths Journal of Physical Chemistry, 1996, 100(28):11569-11572

徐昕; 王南钦; 吕鑫; 张乾二 量子化学的研究现状、发展趋势与展望 化学进展, 1996, 8(1):30-42

吴玮; 吴安安; 莫亦荣; 张乾二 Paired-permanent approach to valence bond theory Science in China, Ser.B,1996

莫亦荣; 吴玮; 张乾二 价键理论新进展 高等学校化学学报.1996, 17(7):1119-1126,

郭国聪; 庄峻宁; 陈久桐; 王银桂; 黄锦顺; 张乾二 三硒化二铒Er2Se3的合成与结构 结构化学, 1996, 15(3):243-245

陈久桐; 郭国聪; 庄鸿辉; 黄锦顺; 张乾二 两类稀土钒酸盐的合成与结构 结构化学, 1996, 15(3):231-234

Zhong, S.J.; Wang, Y.G.; Zhang, Q.E. Real irreducible tensorial sets International Journal of Quantum Chemistry , 1996, 58:173-182

Zhong, S.J.; Wang, Y.G.; Zhang, Q.E. Symmetry reduction of the matrix elements of a two-particle operator International Journal of Quantum Chemistry, 1996, 60(4):833-842

Zheng, F.K.; Huang, J.S.; Huang, X.Y.; Zhang, Q.E. A novel cluster [V2(AgPPh3)6S6O2]·2CH2Cl2 containing a cubane-like array of six silver and two vanadium atoms 结构化学, 1996, 15(2):102-105

Xu, X.; Wang, N.Q.; Zhang, Q.E. Chemisorption on metal surfaces: cluster model studies Bulletin of the Chemical Society of Japan, 1996, 100(16):6469-6474

Mo, Y.R.; Lin, Z.Y.; Wu, W.; Zhang, Q.E. Delocalizaiton in allyl cation, radical, and anion Journal of Physical Chemistry, 1996, 100(16):6469-6474

A relativistic density functional study of early transition metal group III B - V B dimers Lu, X.; Liao, M.S.; Xu

The crystal structure of hexamolybdenum halide NaMo6X9Cl4 (X = Cln + I1-n) by solid state reaction Guo, G.C.; Zhuang, H.H.; Wang

Cheng, W.D.; Chen, J.T.; Huang, J.S.; Zhang, Q.E. Theoretical studies of the electronic structures and linear, nonlinear optics of K3-xLi2+xNb5O15 with x = 0 and x = 1 Chemical Physics Letters, 1996, 261(1

Cheng, W.D.; Chen, J.T.; Huang, J.S.; Zhang, Q.E. Electronic structures and optical properties of LiB3O5, Li2B4O7 and KBe2BO3F2 Journal of the Chemical Society, Faraday Transactions, 1996, 92(24):5073-5079"

Chen, J.T.; Guo, G.C.; Huang, J.S.; Zhang, Q.E. Nd4V5Si4O22 Acta Crystallographica, Section C: Crystal Structure Communications,1996

Chen, J.T.; Guo, G.C.; Huang, J.S.; Zhang, Q.E. La3(Si2O7)Cl3 Acta Crystallographica, Section C: Crystal Structure Communications,1996

Guo, G.C.; Zhuang, J.N.; Wang, Y.G.; Chen, J.T.; Zhuang, H.H.; Huang, J.S.; Zhang, Q.E. Dysprosium tantalum oxide, DyTa7O19 Acta Crystallographica, Section C: Crystal Structure Communications,1996

Mo, Y.R.; Zhang, Q.E. Why N2O2 is cis while (CHO)2 is trans: MO and VBstudies International Journal of Quantum Chemistry, 1995, 56(1):19-26

Mo, Y.R.; Zhang, Q.E. Bonding features of LiH: a VBSCF study Journal of Physical Chemistry, 1995, 99(21):8535–8540

Mo, Y.R.; Zhang, Q.E. Model to study delocalization Journal of the Chemical Society, Faraday Transactions, 1995, 91(2):241-243

Mo, Y.R.; Zhang, Q.E. The correlation between theoretical and experimentally estimated resonance energies Journal of Molecular Structure (Theochem), 1995, 357(1-2):171-176

林梦海;林连堂;张乾二 稀土金属间化合物Ln4Ni2C5的化学键研究 厦门大学学报(自然科学版), 1995, 34(3):391-394

徐昕; 王南钦; 吕鑫; 张乾二 Pd2-CO簇的从头算研究 高等学校化学学报, 1995, 16(11):1775-1779

徐昕; 王南钦; 吕鑫; 张乾二 Pdn-CO(n=1~7)簇模型的从头算研究 化学学报, 1995, 53(7):670-676

徐昕; 王南钦; 吕鑫; 陈明旦; 张乾二 Convergence from cluster to surface:ab initio calculations of Pdn clusters Science in China, Ser.B, 1995,38(9):1038-1045

徐昕; 王南钦; 吕鑫; 陈明旦; 张乾二 簇-表面类比:钯原子簇的从头算 中国科学B辑, 1995, 25(6):573-578

吴玮; 莫亦荣; 张乾二 价键理论的不变式方法的新算法 高等学校化学学报, 1995, 16(11):1785-1786

吴玮; 莫亦荣; 张乾二 价键理论的对不变式方法——I.对不变式的构造及s=0的Hamiltonian矩阵元表达式 中国科学B辑, 1995, 25(12):1247-1256

莫亦荣; 张乾二 等电子系列XO3-及BF3的定量价键阐述 物理化学学报, 1995, 11(8):738-740

莫亦荣; 吴玮; 张乾二 价键结构函数与键函数 II.水分子的计算和分析 化学学报, 1995, 53(2):116-119

莫亦荣; 吴玮; 张乾二 价键结构函数与键函数 I.理论处理及甲烷的应用实例 化学学报, 1995, 53(1):9-13

吕鑫; 徐昕; 王南钦; 张乾二 NiO(100)面小分子 (CO，NO，O2) 吸附的DV－Xα嵌入簇模型研究 高等学校化学学报, 1995, 16(3):424-427

吕鑫; 徐昕; 王南钦; 张乾二 氧物种在NiO(100)面吸附的DV－Xα簇模型研究 高等学校化学学报, 1995, 16(11):1757-1760

吕鑫; 徐昕; 王南钦; 张乾二 CO在NiO(100)面吸附的DV-Xα研究 厦门大学学报(自然科学版), 1995, 34(6):952-959

吕鑫; 徐昕; 王南钦; 张乾二 NO在NiO(100)面吸附的DV-Xα簇模型研究 物理化学学报, 1995, 11(9):796-800

刘晃; 徐立; 黄锦顺; 张乾二 一种新颖钒、钨异金属八核簇合物[VW3O4(O2CEt)8]2Na2的合成与结构 化学学报, 1995, 53(2):152-157

Liao, M.S.; Lu, X.; Zhang, Q.E. A relativistic density-functional investigation of vibrational frequencies of CN- on Cu and Ag electrodes Electrochemistry, 1995, 1(3):327-331

Xu, X.;Wang, N.Q.; Lu, X.; Zhang, Q.E. Assignments for the ground states of metal monocarbonyls Chinese Chemical Letters, 1995, 6(10):887-890

Xu, X.; Lu, X.; Wang, N. Q.; Zhang, Q.E. Charge-consistency modeling of CO/NiO(100) chemisorption system Chemical Physics Letters, 1995, 235(5-6):541-547

Xu, X.; Lu, X.; Wang, N.Q.; Zhang, Q.E. Cluster simulations: theoretical studies of NiO and CO chemisorption Journal of Natural Gas Chemistry, 1995, 4(4):353-364

Mo, Y.R.; Wu, W.; Zhang, Q.E. π conjugation in butadiene Chinese Journal of Chemistry, 1995, 13(1):27-32

Liao, M.S.; Zhang, Q.E.;Schwarz, W. H. E. Properties and Stabilities of MX, MX2, and M2X2 Compounds (M = Zn, Cd, Hg; X = F, Cl, Br, I) Inorganic Chemistry, 1995, 34(22):5597-5605

Liao, M.S.; Zhang, Q.E. Hg-Hg bonding in mercurous Hg(I)2L2 compounds: the influence of ligand electronegativity Journal of Molecular Structure (Theochem), 1995, 358:195-203

Guo, G.C.; Wang, Y.G.; Zhuang, J.N.; Chen, J.T.; Huang, J.S.; Zhang, Q.E. Tripraseodymium chloride bis(orthosilicate), Pr3(SiO4)2Cl Acta Crystallographica, Section C: Crystal Structure Communications, 1995, C51(12):2471-2473

Guo, G.C.; Cheng, W.D.; Chen, J.T.; Zhuang, H.H.; Huang, J.S.; Zhang, Q.E. Monoclinic Mg2B2O5 Acta Crystallographica, Section C: Crystal Structure Communications, 1995, C51(12):2469-2471

Guo, G.C.; Wang, Y.G.; Chen, J.T.; Zhuang, H.H.; Huang, J.S.; Zhang, Q.E. Samarium tantalum oxysulfide, Sm2Ta3S2O8 Acta Crystallographica, Section C: Crystal Structure Communications, 1995, C51(10):1964-1966

Guo, G.C.; Cheng, W.D.; Chen, J.T.; Huang, J.S.; Zhang, Q.E. Triclinic Mg2B2O5 Acta Crystallographica, Section C: Crystal Structure Communications,1995, C51(3):351-352

Chen, J.T.; Guo, G.C.; Zhuang, H.H.; Huang, J.S.; Zhang, Q.E. Crystal structure of La4V5Si4O22-a mixed-valence lanthanum vanadium(III/IV) oxosilicate 结构化学, 1995, 14(4):314-317

Chen, J.T.; Guo, G.C.; Zhuang, H.H.; Huang, J.S.; Zhang, Q.E. Pr4V5Si4O22--a new praseodymium vanadium oxosilicate with chevkinite structure Journal of Solid State Chemistry, 1995, 116(1):211-215

莫亦荣; 廖新丽; 张乾二 轮烯稳定性的价键理论研究 厦门大学学报(自然科学版),1994, 33(增刊):253-257

周泰锦; 刘爱民; 张乾二 组态相互作用理论方法 厦门大学学报(自然科学版), 1994, 33(增刊):271-274

钟世均; 王银桂; 张乾二 链式硼烷的桥键 厦门大学学报(自然科学版), 1994, 33(1):74-80

徐昕; 王南钦; 张乾二 金属上化学吸附的簇模型量子化学研究 化学通报 , 1994, 4:21-24

徐昕; 王南钦; 吕鑫; 张乾二 ‘金属态’镍原子收缩Gauss基组的构造 厦门大学学报(自然科学版), 1994, 33(6):823-826

徐昕; 王南钦; 吕鑫; 张乾二 1Σ+Ni─CO分子簇的从头算研究 高等学校化学学报, 1994, 15(10):1534-1537

徐昕; 王南钦; 吕鑫; 张乾二 3Δ、3π、3Σ+Ni—CO分子簇的从头算研究 高等学校化学学报, 1994, 15(12):1821-1824

王曼芳; 郭国聪; 黄锦顺; 庄鸿辉; 张乾二; 卢嘉锡三核钼－硫簇合物的低热固相合成及其晶体结构 结构化学, 1994, 13(3):211-225

莫亦荣; 吴玮; 张乾二 大基组在价键计算中的处理 高等学校化学学报, 1994, 15(6):899-902

莫亦荣; 吴玮; 张乾二 对取代苯Ph-X(X＝F，OH，NH2)的价键理论研究 高等学校化学学报, 1994, 15(8):1187-1189

刘晃; 徐立; 黄锦顺; 张乾二 [Vmo3O4(O2CEt)8]2Na2的合成与结构 结构化学, 1994, 13(3):170-176

林梦海; 张乾二 Pt2M2异金属四核原子簇化合物成键规律探讨 物理化学学报, 1994, 10(10):887-891

林梦海; 王南钦; 张乾二 RuxMy双金属四面体簇羰基化合物的量子化学研究 化学研究与应用, 1994, 6(1):76-80

杜俊民; 林连堂; 张乾二 低维金属边界电子分布和电荷密度波 厦门大学学报(自然科学版), 1994, 33(5):726-730

程文旦; 郭国聪; 黄锦顺; 张乾二 簇离子Mo3S4Mn+中M与Mo成键作用及电子光谱（M＝Fe、Ni，n＝4；M＝Cu，n＝5） 结构化学, 1994, 13(3):177-182

Zhong, S.J.; Wang, Y.G.; Zhang, Q.E., Bonding of the chain structure for novel boranes B3k+pH5k+p3+ Chinese Journal of Chemistry, 1994, 12(4):289-294

Zhong, S.J.; Wang, Y.G.; Zhang, Q.E., Quantum chemistry study on the geometrical structures of small centipedo-boranes 结构化学, 1994, 13(1):60-69

Xu, X.; Wang, N.Q.; Cheh, M.D.; Zhang, Q.E. Studies on cluster-surface analogy - cluster model calculations for CO/Pd chemisorption system Journal of Natural Gas Chemistry, 1994, 3(3):231-243

Wu, W.; Zhang, Q.E. The orthogonal and the natural representation for symmetric groups International Journal of Quantum Chemistry, 1994, 50(1):55-67

Mo, Y.R.; Wu, W.; Zhang, Q.E. Theoretical resonance energies of benzene, cyclobutadiene, and butadiene Journal of Physical Chemistry, 1994, 98(4):10048-10053

Mo, Y.R.; Wu, W.; Zhang, Q.E. Valence bond studies of N2O4 Journal of Molecular Structure (Theochem), 1994, 121:173-178

Liu, H.; Xu, L.; Huang, J.S.; Yan, D.C.; Zhang, Q.E. Electrochemical study of trinuclear metal complexes [M3O2(O2CCH3)6(H2O)3]2+ (M3 = Mo3, MoW2, W3) 结构化学, 1994, 13(2):87-90

Liu, H.; Xu, L.; Huang, J.S.; Yan, D.C.; Zhang, Q.E. Synthesis and structure of propionate-bridged mixed-metal cluster compound: [MoW2O2(O2CC2H5)6(H2O)3] ZnBr4.4H2O 结构化学, 1994, 13(1):52-55

夏文生; 王南钦; 张乾二 合成气在Rh(111)上转化为乙醇的机理的键级守恒研究 分子催化, 1993, 7(6):466-470

夏文生; 王南钦; 张乾二 键级守恒法研究甲酸在过渡金属上的分解机理 高等学校化学学报, 1993, 14(4):540-544

吴玮; 莫亦荣; 张乾二 H3+体系基态和电子激发态的价键方法研究 高等学校化学学报, 1993, 14(7):1000-1003

王南钦; 夏文生; 张乾二 键级守恒法研究甲醇在铁和铜表面上的分解机理 催化学报, 1993, 增刊:187-192

林梦海; 张乾二; 刘洪霖 COxM4-x异金属四面体簇羰基化合物的量子化学研究 结构化学, 1993, 12(3):187-191

Zheng, L.S.; Zhang, P.; Huang, R.B.; Zhu, YB..; Zhang, Q.E. Formation and detection of boron hydrides in plasma Chemical Physics Letters, 1993, 204(5-6):571-573

Yan, D.; Huang, J.; Xu, L.; Liu, H.; Zhang, Q. Synthesis and crystal structure of complex [CrMo3(micro 3-O)3(μ-O)(μ-O2CCH3)5(O2CCH3)3]Na2.H2O 结构化学, 1993, 12(5):370-375

Xu, X.; Wang, N.Q.; Zhang, Q.E. Studies on cluster-surface analogy: cluster model calculations for L/Ni (L = CN, CO and NO) chemisorption systems Journal of Molecular Structure (Theochem), 1993, 99(2-3):161-168

Xu, L.; Liu, H.; Yan, D.C.; Huang, J.S.; Zhang, Q.E. The synthesis and characterization of two novel octanuclear chromium mixed-metal clusters: [CrM3O4(O2CEt)8]2Na2 (M = molybdenum, tungsten) Journal of the Chemical Society, Chemical Communications, 1993, 19:1507-1510

Xia, W.S.; Wang, N.Q.; Zhang, Q.E. Decomposition of methanol on metal surfaces: bond-order conservation approach Journal of Natural Gas Chemistry, 1993, 2(2):100-108

Wu, W.; Mo, Y.R.; Zhang, Q.E. On the resonance theory Journal of Molecular Structure (Theochem), 1993, 102

Wu, W.; Mo, Y.R.; Zhang, Q.E. Valence bond description for structures of O3, SO2 and NO2- Chinese Journal of Chemistry, 1993, 11(6):490-498

Wang, N.Q.; Xia, W.S.; Zhang, Q.E. Mechanism of methanol decomposition on clean and oxygen-modified iron and copper surfaces: bond-order conservation approach Journal of Natural Gas Chemistry, 1993, 2(3):185-194

Mo, Y.R.; Wu, W.; Zhang, Q.E. Bond-distorted orbitals and their application to benzene Chemical Research in Chinese Universities, 1993, 9(4):335-338

Mo, Y.R.; Wu, W.; Zhang, Q.E. Valence bond description for the ground state and several low-lying excited states of LiH Journal of Molecular Structure (Theochem), 1993, 102:237-249

Mo, Y.R.; Wu, W.; Li, J.B.; Zhang, Q.E. All electron bonded tableau approach to π conjugated systems Chinese Science Bulletin, 1993, 38(3):203-207

Guo, G.C.; Dong, Z.C.; Huang, J.S.; Wang, M.F.; Zhang, Q.E. Structure and bonding of Sm0.27Nb2.73Se4 by solid state reaction 结构化学, 1993, 12(2):137-141

Cheng, W.D.; Huang, J.S.; Zhang, Q.E. Electronic structure of the ground state and calculated spectrum of low-lying excited states of Mo3X4(aq)94+ (X = O, S) cluster ions Chemical Physics Letters, 1993, 216(3-6):353-358

林梦海; 张乾二 A quantum chemical study on hexanuclear cluster halides of rare earth elements and their interstitial compounds Journal of Rare Earths, 1992, 10(2):93-97

Wu,W.; Zhang, Q.E. An efficient algorithm for evaluating the standard Young-Yamanouchi orthogonal representation with two-column Young tableaux for symmetric groups Journal of Physics A-Mathematical and General, 1992, 25:3737-3747

杨华惠; 郑兰荪; 徐云洁; 张乾二 双核银配合物Ag2[Ph2P(CH2)2Ph2]4(NO3·CH3OH)2的合成和分子结构研究 无机化学学报, 1992, 8(1):65-67

吴玮; 张乾二 H3势能面的键表方法计算 高等学校化学学报, 1992, 13(3):386-389

吴玮; 张乾二 对称群标准表示矩阵计算新方法 高等学校化学学报, 1992, 13(8):1122-1123

莫亦荣; 吴玮; 李加波; 张乾二 π共轭体系的全电子键表计算方法 科学通报, 1992, 11:996-999

林梦海; 陈明旦; 张乾二 稀土元素R4OCl6四面体嵌合物的化学键研究 高等学校化学学报, 1992, 13(6):784-786

李加波; 张乾二 有机铁磁体氮氧自由基模型的从头算研究 中国科学B辑, 1992, 2:122-128

李加波; 吴玮; 张乾二 从头算非正交基价键计算的新方法 科学通报, 1992, 24:2243-2246

黄荣彬; 郑兰荪; 朱永宝; 张乾二 一类新型硼氢阴离子BnHm-的激光产生 物理化学学报, 1992, 8(4):438-440

董振超; 郭国聪; 黄锦顺; 王曼芳; 张乾二; 卢嘉锡一种新颖的固态钐硒化物Sm8SeS10的结构研究 化学学报, 1992, 50(10):983-988

Xu, X.; Wang, N.Q.; Zhang, Q.E. Studies on cluster-surface analogy: ab initio calculations for the carbon monoxide/copper chemisorption system Surface Science, 1992, 274(3):378-385

Xu, X.; Wang, N.Q.; Zhang, Q.E. Studies on cluster-surface analogy: ab initio calculations for the carbon monoxide/nickel chemisorption system Surface Science, 1992, 274(3):386-392

Wang, N.Q.; Xu, X.; Zhang, Q.E. Studies on the cluster-surface analogy: metallic slater basis sets for ab initio calculations of chemisorption Journal of Molecular Structure (Theochem), 1992, 262:105-116

Li, J.B.; Zhang, Q.E. Ab initio studies on nitroxyl radical models of organic ferromagnets Science in China, Series B,1992,35(11):1298-1306

Li, J.B.; Zhang, Q.E. To achieve ferromagnetism in organic polymers by doping: quantum chemistry studies IEEE Transactions on Magnetics, 1991, 27(6):5384-5386

吴玮; 张乾二 键表的自洽场方法 高等学校化学学报, 1991, 12(11):1517-1521

莫亦荣; 王南钦; 张乾二 丙烯和甲苯的超共轭效应的理论研究 高等学校化学学报, 1991, 12(10):1353-1356

莫亦荣; 王南钦; 张乾二 在Ni(100)面上K对CO助催作用的理论研究 化学物理学报 , 1991, 4(5):330-337

莫亦荣; 王南钦; 张乾二 CO在Cu(111)、Ni(111)面上吸附成键及活化解离的量子化学比较 分子催化, 1991, 5(1):24-34

林梦海; 张乾二 Tc6三棱柱原子簇电子结构探讨 无机化学学报, 1991, 7(1):37-41

林梦海; 张乾二 ⅥA族元素原子簇的电子结构研究 厦门大学学报(自然科学版), 1991, 30(3):284-288

林梦海; 张乾二 稀土元素六核簇卤化物及其嵌合物的量子化学研究 中国稀土学报, 1991, 27(4):5384-5386

陈志达; 李隽; 刘春万; 张乾二; 卢嘉锡 [Mo3S4]4+簇合物及其加成产物[Mo3S7]4+,[Mo3CuS4]5+的定域化分子轨道研究 自然科学进展, 1991, 3:207-214

陈志达; 李隽; 刘春万; 张乾二; 卢嘉锡平面单环多烯烃的定域化分子轨道研究——定域化分子轨道分析作为芳香性本质研究方法论的初步探讨 自然科学进展, 1991, 2:119-128

Zheng, L.S.; Yang, H.H.; Zhang, Q.E. Molecular and crystal structure of bis(triphenylphosphine)silver formate ((C6H5)3P)2Ag(CO2H) 结构化学, 1991, 10(2):97-99

Zheng, B.X.; Huang, J.S.; Zhang, Q.E.; Lu, J.X. Structure of (η5-C5H5)2W1.2Mo0-8Fe(μ3-Te)2(CO)7 containing a Te...Te bonding interaction Acta Crystallographica, Section C: Crystal Structure Communications, 1991, C47(5):1090-1093

Xu, X.; Wang, N. Q.; Zhang, Q.E. DV-Xα study of ethylene adsorbed on Ni (100) surface and nickel-graphite intercalation compound Journal of Molecular Structure, 1991, 247:93-106

Wu, W.; Zhang, Q.E. Some problems on the Young-Yamanouchi representation of symmetric group (Ⅱ) Journal of Molecular Structure, 1991, 7(2):98-108

Wu, W.; Zhang, Q.E. Some problems on the Young-Yamanouchi representation of symmetric group (Ⅰ) Journal of Molecular Structure, 1991, 7(1):54-65

Su, J.R.; Wang, Y.G.; Zhang, Q.E. Electronic structure of organometallic compounds containing a naked phosphorus cluster Journal of Molecular Structure (Theochem), 1991, 82(3-4):239-247

Lin, S.H.; Dong, Z.C.; Huang, J.S.; Zhang, Q.E.; Lu, J.X. Structure of trichlorotetrakis(tetrahydrofuran) europium(III) Acta Crystallographica, Section C: Crystal Structure Communications, 1991, C47(2):426-427

Lin, M.H.; Zhang, Q.E. Electronic structures of octahedral cluster halides of transition metals [M6X8]n+, [M6X12]n+ and their interstitial compounds [M6X12Z] Journal of Molecular Structure (Theochem), 1991, 74:139-147

Chen, Z.D.; Lu, J.X.; Liu, C.W.; Zhang, Q.E. A localized molecular orbital study on the bonding of molybdenum cubane-type {[Mo3S4]2Mo}8+ and {[Mo3S4]CuI}4+ versus chromium 76-arene (C6H6)2Cr and C6H6Cr(CO)3 Journal of Molecular Structure (Theochem), 1991, 82(3-4):343-357

Chen, Z.D.; Lu, J.X.; Liu, C.W.; Zhang, Q.E. Localized molecular orbitals and the problem of quasiaromaticity in trinuclear molybdenum cluster compounds with cores of the type [Mo3(micro 3-X)(micro -Y)3]n+ (X, Y = O,S, n = 4; X = O,Y = Cl, n = 5) Polyhedron, 1991, 10(23-24):2799-2807

Chen, Z.D.; Lu, J.X.; Li, J.; Liu, C.W.; Zhang, Q.E. A comparative study of aromaticity in some typical conjugated six-membered rings by the method of localized molecular orbitals Chinese Journal of Chemistry, 1991, 9(5):385-392

Chen, Z.D.; Li, J.X.; Liu, C.W.; Zhang, Q.E.; Lu, J.X. Localized molecular orbital studies of a series of planar monocyclopolyenes - a preliminary investigation on the use of localized molecular orbitals as a theoretical method in the analysis of the nature of aromaticity Progress in Natural Science, 1991, 1(1):33-47

赵明; 王银桂; 张乾二 铀酰配合物的电子结构与化学键 无机化学学报, 1990, 6(1):31-35

张鹏; 张颖; 郑兰荪; 杨华惠; 张乾二 [Ag3(µ3Cl)2(dppm)3]ClO4晶体的结构 厦门大学学报(自然科学版) , 1990, 29(5):549-552

徐昕; 王南钦; 张乾二 乙炔、乙烯在铁石墨嵌合物上吸附行为的DV—Xα研究 催化学报, 1990, 11(2):159-166

林梦海; 张乾二 第二过渡金属双核物的从头算研究Ⅱ.四羧基桥联双核物的化学键 化学学报, 1990, 48(8):742-747

林梦海; 张乾二 第二过渡金属双核卤化物从头算研究 厦门大学学报(自然科学版), 1990, 29(2):170-174

李湘柱; 张乾二 化学子体系相互作用理论的键表方法 物理化学学报, 1990, 6(2):151-158

黄锦顺; 王银桂; 张乾二; 卢嘉锡碎片法合成金属原子簇——Isolobal Analogy的应用和推广 化学学报, 48(4),1990:343-348

程文旦; 张乾二; 黄锦顺; 卢嘉锡异核过渡金属类立方烷原子簇化合物M3S4L9M'Xn+的电子结构 结构化学, 1990, 9(4):243-248

陈志达; 李隽; 程文旦; 黄建全; 刘春万; 张乾二; 卢嘉锡某些[Mo3S4]4+簇合物中[Mo3S3]簇环类芳香性本质的初探 科学通报, 1990, 4:269-273

Yang, H.H.; Zheng, L.S.; Zhang, Y.; Zhang, P.; Zhang, Q.E. Synthesis and crystal structure of a new binuclear silver complex, [Ag2(Py)6(dppe)](ClO4)2 结构化学, 1990, 9(2):137-139

Li, X.Z.; Zhang, Q.E. Bonded tableau and unitary group approach for many-electron problems Science in China, Series B: Chemistry, Life Sciences, & Earth Sciences, 1990,33(3):276-287

Cheng, W.D.; Zhang, Q.E.; Ziegler, T. Analysis of fragment interaction and assignment of electronic spectrum for the complex ion [S2MoS2FeCl2]2 结构化学, 1990, 9(1):46-52

Cheng, W.D.; Zhang, Q.E.; Huang, J.S.; Lu, J.X. A bonding model for M3X3 molybdenum and tungsten cluster compounds MX4-nYnL9c (M = Mo, W; X = O, S, Cl, Br; Y = O, S; L = terminal ligand; n = 0, 1; c = charge) Polyhedron, 1990, 9(14):1625-1631

Chen, Z.; Li, J.; Cheng, W.; Huang, J.; Liu, C.; Zhang, Q.E.; Lu, J. A preliminary quantum chemical analysis of the nature of quasi-aromaticity of the puckered molybdenum-sulfur [Mo3S3] ring in certain [Mo3S4]4+ clusters Chinese Science Bulletin, 1990, 35(20):1694-1701

张乾二; 王银桂; 余亚雄簇骼分子轨道成对定理及其应用 《庆祝唐敖庆教授执教五十年学术论文专集》, 1990, 176-181

Zhang, Q.E.; Li,X.Z. Improved treatment for matrix elements of spin-dependent operators International Journal of Quantum Chemistry, 1989, 36(3):201-211

徐昕; 王南钦; 张乾二 乙烯和铜石墨嵌合物相互作用的DV—Xα研究 化学研究与应用, 1989, 1(1):36-42

李湘柱; 张乾二 多电子体系键表的酉群方法 中国科学B辑, 1989, 9:919-927

Zhang, Q.E.; Li, X.Z. Bonded tableau method for many-electron systems Journal of Molecular Structure, 1989, 198:413-425

Wang, M.; Guo, G.; Huang, J.; Zhang, Q.E.; Lu, J. Structural chemistry of eight-coordinate complexes of lanthanoid with bidentate ligands. IV. Crystal structures of [C4H8OH][Eu(S2CNC4H8)4]·xC4H8O (x = 2, 0) 结构化学, 1989, 8(2):86-90

Li, X.Z.; Zhang, Q.E. A note on permutation symmetry in many-particle systems Molecular Physics, 1989, 67(3):525-535

Li, X.Z.; Zhang, Q.E. Bonded tableau unitary group approach to the many-electron correlation problem International Journal of Quantum Chemistry, 1989, 36(5):599-632

Cheng, W.D.; Zhang, Q.E.; Huang, J.S.; Lu, J.X. Studies of bonding properties of incomplete metallic cubane-type cluster compounds containing the M3X4-nYn core (M = molybdenum, tungsten; X = O, S, Cl, Br; Y = O, S; n = 0, 1) Polyhedron, 1989, 8(23):2785-2789

Li, X.Z.; Zhang, Q.E. Isoscalar factor of symmetric group chain Sn Sn-1 Journal of Molecular Science, 1987,5(2):113-126

Zhang, Q.E.; Li, X.Z. Coupling coefficient for the symmetric and unitary groups Journal of Physics A: Mathematical and General, 1987, 20(18):6185-6196

王曼芳; 张乾二; 黄锦顺; 卢嘉锡双齿配位体八配位镧系元素配合物的结构化学研究——Ⅲ.[C4H9O]+[Ln(S2CNC4H8)4]-(Ln=Pr和Sm)的合成和结构 厦门大学学报(自然科学版), 1987, 26(1):65-72

黄锦顺; 林善火; 王曼芳; 张乾二; 卢嘉锡双齿配体八配位镧系配合物的结构化学研究——Ⅱ.[C4H9O]+[Ln(S2CNC4H8)4]-(Ln=La和Nd)的合成和结构 无机化学学报, 1987, 3(2):1-11

黄锦顺; 林善火; 王曼芳; 张乾二; 卢嘉锡双齿配体八配位镧系配合物的结构化学研究——La[(S2CNC4H8)3·C4H8O·H2O]的合成和晶体结构 无机化学学报, 1987, 3(1):1-6

程文旦; 黄锦顺; 张乾二 桥基原子对金属—金属作用的影响 无机化学学报, 1987, 3(4):138-142

李湘柱; 张乾二 夹心型络合物分子轨道的统一处理 厦门大学学报(自然科学版), 1986, 25(6):650-657

Zhang, Q.E.; Yu, Y. X. The bonding properties of polyhedral molecular orbitals Journal of Molecular Structure (Theochem), 1986, 29(1-2):45-55

李湘柱; 张乾二 投影算子与对称性轨道——II.点群不可约张量法中的对称性系数 厦门大学学报(自然科学版), 1986, 25(2):165-177

李湘柱; 张乾二 投影算子与对称性轨道——I.双陪集与多面体分子轨道的构造 厦门大学学报(自然科学版), 1985, 24(4):464-473

张乾二; 余亚雄原子簇化合物化学键理论的群论方法 科学通报, 1984, 2:127

张乾二; 余亚雄多面体分子轨道群重叠法 分子科学与化学研究, 1984, 4(4):437-450

Zhang, Q.E. Notes on the tensor surface harmonic method Journal of Molecular Structure (Theochem), 1984, 18(3-4):215-221

Zhang, Q.E. Symmetry determined orbital and group overlap International Journal of Quantum Chemistry, 1983, 23(4):1479-1492

程文旦; 林梦海; 张乾二 正二十面体分子对称性轨道 结构化学, 1982, 1(2):25-42

张乾二; 林连堂; 王南钦; 赖善桃多面体分子轨道的理论方法——III、结构多面体骨架的成键分子轨道 厦门大学学报(自然科学版), 1981, 20(2):226-230

张乾二; 林连堂; 王南钦; 赖善桃多面体分子轨道的理论方法——II、球谐函数的对称化 厦门大学学报(自然科学版), 1981, 20(2):221-225

张乾二; 林连堂; 王南钦; 赖善桃多面体分子轨道的理论方法——I、多面体分子轨道构造的一般方法 厦门大学学报(自然科学版), 1981, 20(2):209-220

张乾二 SO(3)群—O群不可约表示基向量的变换系数 厦门大学学报(自然科学版), 1980, 19(3):117-120

Zhang, Q.E.; Lin, L.T.; Wang, N.Q Graphical method of Hückel matrix Scientia Sinica (English Edition), 1979, 22(10):1169-1184

张乾二; 林连堂; 王南钦 Hückel矩阵的图形方法 中国科学A辑, 1979, 8:779-791

王南钦; 林连堂; 张乾二 直链共轭高聚物分子π电子能谱的图形方法 厦门大学学报(自然科学版), 1979, 2:76-85

林连堂; 王南钦; 张乾二 同谱分子 厦门大学学报(自然科学版), 1979, 2:65-75

张乾二; 林连堂; 王南钦交替烃分子轨道图形方法 厦门大学学报(自然科学版), 1979, 2:56-64

张乾二 分子轨道几何剖析——II.分子轨道“碎片法” 厦门大学学报(自然科学版), 1978, 1:55-78

张乾二 分子轨道几何剖析——I、类共轭链分子 厦门大学学报(自然科学版), 1978, 1:15-54

唐敖庆; 孙家锺; 江元生; 邓从豪; 刘若庄; 张乾二; 鄢国森; 古正; 戴树珊配位势场理论的研究I（续） 吉林大学自然科学学报, 1975, 4:73-87

唐敖庆; 孙家锺; 江元生; 邓从豪; 刘若庄; 张乾二; 鄢国森; 古正; 戴树珊配位势场理论的研究I 吉林大学自然科学学报, 1975, 3:57-69

Research group on structure of matter Studies on the ligand field theory I. An improved weak field scheme Scientia Sinica (English Edition), 1966, 15(5):610-644

唐敖庆; 孙家锺; 江元生; 邓从豪; 刘若庄; 张乾二; 鄢国森; 古正; 戴树珊配位势场理论的研究(III)——d4、d6组态正八面体络合物能谱全分析 吉林大学自然科学学报(物质结构学术研讨班), 1965, 4:71-82

唐敖庆; 孙家锺; 江元生; 邓从豪; 刘若庄; 张乾二; 鄢国森; 古正; 戴树珊配位势场理论的研究(II)——强场与弱场波函数的变换关系及其应用 吉林大学自然科学学报(物质结构学术研讨班), 1965, 1:59-79

唐敖庆; 孙家锺; 江元生; 邓从豪; 刘若庄; 张乾二; 鄢国森; 古正; 戴树珊配位势场理论的研究(I)——正八面体场中dn组态的理论分析 吉林大学自然科学学报(物质结构学术研讨班), 1964, 3:70-118

张乾二 对于共振论的几点看法 文汇报, 1961.08.31,第3版

张乾二 ZnS结构类型的半导体化合物禁带宽度变化的规律 厦门大学学报(自然科学版), 1961, 9(2):87-94

张乾二 有机化合物的半导体性质与其化学结构的关系 厦门大学学报(自然科学版), 1961, 8(3):211-219

张乾二; 林连堂; 王南钦; 王银桂 AB2和AB3型分子键角变化的规律 厦门大学学报(自然科学版), 1961, 1:68-73

赵景總; 张乾二 分光光度法中同时测定两个成分的工作曲线作图法 厦门大学学报(自然科学版), 1956, 1:1-7

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