+++THEOCHEM (science direct)

[AnnaY]

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1) Theoretical study of tricyclo[3,3,1,1]decane, tricyclo[3,3,1,1]decsilane molecules and their halogen derivatives, C10H12X4 and Si10H12X4 (X=F, Cl, Br, I)
Li-Hwa Lu
Journal of Molecular Structure: THEOCHEM
Volume 460, Issues 1-3, 26 February 1999, Pages 1-9

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http://dx.doi.org/10.1016/S0166-1280(98)00125-0

2) Application of density functional theory to the analysis of electronic structure and quadrupole interaction in dimers of transition and non-transition elements
O. Kh. Poleshchuk, E. L. Kalinina, J. N. Latosinska and J. Koput
Journal of Molecular Structure: THEOCHEM
Volume 574, Issues 1-3, 16 November 2001, Pages 233-243

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http://dx.doi.org/10.1016/S0166-1280(01)00636-4

3) Studies on the bond-breaking reaction of the CH3–X bond for DFT calculations in electron transfer
Zheng Yu Zhou, Yu Mei Xing and Hongwei Gao
Journal of Molecular Structure: THEOCHEM
Volume 542, Issues 1-3, 15 June 2001, Pages 79-87

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http://dx.doi.org/10.1016/S0166-1280(00)00833-2

4) Equilibrium geometry, force field and stability of the 1,2-dihalogenocyclobutene-3,4-diones
Bruno Lunelli and Giorgio Orlandi, Francesco Zerbetto, Maria Grazia Giorgini
Journal of Molecular Structure: THEOCHEM
Volume 201, November 1989, Pages 307-318

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http://dx.doi.org/10.1016/0166-1280(89)87084-8

5) Performance of pure and hybrid DFT methods in calculations of ethylene iodonium and methyl iodide
M. M. Gugelchuk and Y. Cui
Journal of Molecular Structure: THEOCHEM
Volume 365, Issues 2-3, 28 June 1996, Pages 111-117

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http://dx.doi.org/10.1016/0166-1280(96)04484-3

6) Extension of AM1 to the halogens
Michael J. S. Dewar* and Eve G. Zoebisch
Journal of Molecular Structure: THEOCHEM
Volume 180, November 1988, Pages 1-21

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http://dx.doi.org/10.1016/0166-1280(88)80074-5

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[AnnaY]

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