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Vicinal ring H/H Coupling Constants of γ-lactones containing two hydroxyl groups 含两个羟基γ-内酯邻环H/H偶联常数
Electronic Journal of Theoretical Chemistry Pub Date : 2001-03-15 DOI: 10.1002/ejtc.43
I. Dinarés, A. Entrena, C. Jaime, C. Segura, J. Font
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引用次数: 4
CS Chem3D Pro (Version 3.2 for Windows) CS Chem3D Pro (Version 3.2 for Windows)
Electronic Journal of Theoretical Chemistry Pub Date : 2001-03-15 DOI: 10.1002/EJTC.20
A. Hinchliffe
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引用次数: 3
Ab initio study of 3-furyl fulgide I. Molecular structures and relative stabilities of three isomers 3-呋喃基富勒烯的从头算研究I.三种异构体的分子结构和相对稳定性
Electronic Journal of Theoretical Chemistry Pub Date : 2001-03-15 DOI: 10.1002/EJTC.23
Y. Yoshioka, M. Irie
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引用次数: 8
Density functional studies of molecular polarizabilities Part 4: the C10H8 molecules azulene, fulvalene and napthalene 分子极化率的密度泛函研究。第四部分:C10H8分子azulene、fulvalene和萘
Electronic Journal of Theoretical Chemistry Pub Date : 2001-03-15 DOI: 10.1002/ejtc.63
A. Hinchliffe, J. J. Perez, H. J. S. Machado
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引用次数: 8
Molecular conformations and intramolecular hydrogen bonding of 3-formylmalondialdehyde and 3-formylacetylacetone. An ab initio study 3-甲酰基丙二醛和3-甲酰基乙酰丙酮的分子构象和分子内氢键。从头开始研究
Electronic Journal of Theoretical Chemistry Pub Date : 2001-03-15 DOI: 10.1002/ejtc.42
G. Buemi, F. Zuccarello
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引用次数: 8
A theoretical study using ab initio triple-zeta basis sets of some mesoionic compounds 一些介离子化合物从头算三ζ基集的理论研究
Electronic Journal of Theoretical Chemistry Pub Date : 2001-03-15 DOI: 10.1002/ejtc.35
J. W. Wiench, L. Stefaniak, A. Tabaszewska, G. A. Webb
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引用次数: 4
First principles prediction of crystal structures of CO2 CO2晶体结构的第一性原理预测
Electronic Journal of Theoretical Chemistry Pub Date : 2001-03-15 DOI: 10.1002/ejtc.40
N. Tajima, S. Tsuzuki, K. Tanabe, K. Aoki, T. Hirano
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引用次数: 9
A scaled quantum mechanical force field for hexachlorocyclotriphosphazene trimer (NPCl2)3 六氯环三磷腈三聚体(NPCl2)3的尺度量子力学力场
Electronic Journal of Theoretical Chemistry Pub Date : 2001-03-15 DOI: 10.1002/ejtc.31
A. Elass, G. Vergoten, P. Dhamelincourt, R. Becquet, R. De Jaeger
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引用次数: 9
A density functional theory derived force field for the dicyano-pyridinium methylide 密度泛函理论导出了二氰-甲基吡啶的力场
Electronic Journal of Theoretical Chemistry Pub Date : 2001-03-15 DOI: 10.1002/ejtc.59
Y. Karzazi, G. Vergoten, G. Surpateanu
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引用次数: 1
Density functional studies of molecular polarizabilities Part 3: ethene, buta-1,3-diene and hexa-1,3,5-triene 分子极化率的密度泛函研究。第3部分:乙烯、丁-1,3-二烯和六-1,3,5-三烯
Electronic Journal of Theoretical Chemistry Pub Date : 2001-03-15 DOI: 10.1002/ejtc.53
A. Hinchliffe, H. J. Soscún-M
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引用次数: 2
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