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| 1 | Quantum chemical studies on some imidazole derivatives as corrosion inhibitors for iron in acidic medium显示文摘 | G Bereket E Hür C ??retir | 2002 | Journal of Molecular Structure: THEOCHEM2002，，1： | 2 |
| 2 | Using the MMFF 94 model to predict structures and energies for hydrogen-bonded urea anion complexes 显示文摘 | Vyacheslav S B Benjamin P H | 2005 | J Mol Struct: Theochem2005，725，： | 1 |
| 3 | 显示文摘 | YANG PIN HAN DA-XIONG XIONG ZHEN-HAI | 2001 | J Mol Struc (THEOCHEM)2001，540，： | 1 |
| 4 | Structure of 55-atom bimetallic clusters 显示文摘 | ZHANG Min FOURNIER R | 2006 | J Mol Stru : Theochem2006，762，： | 1 |
| 5 | Thermochemistry of gasphase 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane(b-HMX)显示文摘 | Fan X W Ju X H Xiao H M | 2005 | J Mol Struct(THEOCHEM)2005，714，14： | 1 |
| 6 | Heats of formation , structures and relative stabilities of some tetraazapentalene-related molecules显示文摘 | Grice E Politzer P | 1995 | Journal of Molecular Structure(Theochem)1995，358，13： | 1 |
| 7 | Studies on the Isomerization of Acetone CH3COCH3显示文摘 | XU X S HU Z JIN M X | 2003 | J Mol Struc(Theochem)2003，638，： | 1 |
| 8 | QSAR studies of 20 (S)-camptothecin analogues as autitumor agellts 显示文摘 | Li M J Jiang C Li M Z | 2005 | J Mol: Struc Theochem2005，723，13： | 1 |
| 9 | C- H and C- halogen bond dissociation energies for fluorinated and chlorinated methane evaluated with hybrid B3LYP density functional theory methods and their comparison with experimental data and the CBS- Q ab initio computational approach显示文摘 | Jursic B S | 1998 | J Mol Struct(Theochem)1998，422，： | 1 |
| 10 | 显示文摘 | XIONG ZHEN-HAI YANG PIN | 2002 | J Mol Struc (THEOCHEM)2002，582，13： | 1 |
| 11 | Molecular orbital study of complexes of zinc(Ⅱ) with imidazole and water molecules显示文摘 | CINI R MUSAEV D G MARZILLI L G | 1997 | J Mol Struct (Theochem)1997，392，： | 1 |
| 12 | 显示文摘 | FORTUNELLI A | 1999 | J Mole Stru (Theochem)1999，493，： | 1 |
| 13 | Molecular shape, dimensions, and shape selective catalysis 显示文摘 | GYULA T ISTVAN P ARPAD M | 2003 | Journal of Molecular Structure: Theochem2003，，666667： | 1 |
| 14 | Thermodynamic and kinetic investigations on the reaction of O(3P) with HNO显示文摘 | Du B N Zhang W C Feng C J | 2004 | Journal of Molecular Structure (Theochem)2004，712，： | 1 |
| 15 | 显示文摘 | XIONG ZHEN-HAI YANG PIN | 2003 | J Mol Struc (THEOCHEM)2003，620，23： | 1 |
| 16 | Structural and electronic properties of ajoene molecule 显示文摘 | ERKOC S SUMER S ERKOC F | 2003 | J Mol Struc (Theochem)2003，631，： | 1 |
| 17 | Analytical po- tential energy {unctions of the neutral and cationic B2显示文摘 | Yang C L Zhu Z H Wang R etal | 2001 | J Mol Struct: Theochem2001，548，： | 1 |
| 18 | Structures and eonformational energies of amino acids in the zwitterionic, hydrogen-bonded state显示文摘 | GORBITZ C H | 2006 | Journal of Molecular Structure: Theochem2006，775，13： | 1 |
| 19 | Computational investigation of the detonation properties of furazans and furoxans 显示文摘 | Chaoyang Zhang | 2006 | Journal of Molecular Structure : THEOCHEM2006，765，： | 1 |
| 20 | Theoretical Study on the Third-order Nonlinear Optical Properties of a Series of Derived 9, 9′-Spirobifluorenes显示文摘 | Fu W Feng J K Pan G B | 2001 | Journal of Molecular Structure (Theochem)2001，545，： | 1 |
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