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218篇 您的检索式：期刊名="J Mol Struct Theochem"

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	题名	作者	年代	出处	被引量
1	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
2	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
3	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
4	Comparison of various density functional methods for computing bond dissociation energies显示文摘	Wiener J J M Politzer P	1998	J Mol Struct (Theochem)1998，427，：	1
5	An ab initio study on nucleic acid bases aromaticities显示文摘	Piotr Cysewski	2005	J Mol Struct(Theochem)2005，714，：	1
6	Theoretical studies on the BN substituted fullerenes C7o 2x(BN)x(x = 1 -3)-isoelectronic equivalents of C70 显示文摘	CHEN Z F MA K PAN Y M	1999	J Mol Struct : THEOCHEM1999，490，13：	1
7	显示文摘		1996	J Mol Struct (THEOCHEM)1996，365，：	1
8	A theoretical study of some pseudo-π hydrogen-bonded complexes: cyclopropane · HCl and tetrahedrane 显示文摘	Zhang Y H Hao J K	1998	J Mol Struct :Theochem1998，455，：	1
9	The nature of Cu/ZrO2 catalyst: Experimental and theoretical studies显示文摘	WU G SUN Y LI Y-W JIAO H XIANG H-W XU Y	2003	J Mol Struct Theochem2003，626，13：	1
10	显示文摘	XIAO J M LIN M H CHIU Y N	1998	J Mol Struct (THEOCHEM)1998，428，：	1
11	Theoretical study of the rotation barrier of hydrogen peroxide in hydrogen bonded structure of HOOH-Hz O complexes in gas and solution phase显示文摘	DUD M FU A P ZHOU ZH Y	2005	J Mol Struct (Theochem)2005，717，：	1
12	Vibrational spectroscopy of triazoles and tetrazole显示文摘	Billes F Endre'dia H Kereszturyb G	2000	J Mol Struct (Theochem)2000，530，：	1
13	Computing the heat of formation for cubane and tetrahedrane with density functional theory and complete basis set ab initio methods显示文摘	Jursic B S	2000	J Mol Struct (Theochem)2000，499，：	1
14	Studies of substituent effects on the electronic structure and related properties of 2 + with DFT method 显示文摘	ZHENG K C Wang J P LIU X W	2002	J Mol Struct (Theochem)2002，577，23：	1
15	Structural stability and energetics of the phosphorus microcluster P2 to P10:an MNDO calculation显示文摘	Yilmaz H	1992	J Mol Struct (Theochem)1992，257，：	1
16	Existing problems in theoretical determination of red - shifted or blue - shifted hydrogen bond 显示文摘	Lu P Liu G Q Li J C	2005	J Mol Struct ( Theochem )2005，723，13：	1
17	A density functional theory study on the structure and properties of the tert-butyl sub-stituted phthalocyanines 显示文摘	Gong X D Xiao H M Tian H	2002	J Mol Struct ( THEOCHEM )2002，593，13：	1
18	Theoretical mecha- nistic study on the reactions between FO2 q- NO and FO -I- NO2 显示文摘	Sun Y Yao J Z Sun M	2009	J Mol Struct Theochem2009，916，：	1
19	Theoretical study on the geometric and electronic structure of the lithium-rich LinFn-1(n=2-5) clusters显示文摘	HAKETA N YOKOYAMA K TANAKA H	2002	J Mol Struct (Theochem)2002，577，1：	1
20	Theoretical study on structures and energetics of Ge2P2显示文摘	HAO F Y HAO Y F JING X G	2006	J Mol Struct (Theochem)2006，764，：	1

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