Use of semiempirical molecular orbital calculations for the evaluation of force fields

Proceedings of the Indian Academy of Sciences - Section A ◽

10.1007/bf02840337 ◽

1984 ◽

Vol 93 (6) ◽

pp. 917-926

Author(s):

A. Annamalai ◽

M. Kanakavel ◽

Surjit Singh

Keyword(s):

Molecular Orbital ◽

Force Fields ◽

Molecular Orbital Calculations ◽

Semiempirical Molecular Orbital

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Fluoropolymer force fields derived from semiempirical molecular orbital calculations

Polymer ◽

10.1016/0032-3861(96)87301-0 ◽

1996 ◽

Vol 37 (10) ◽

pp. 1847-1855 ◽

Author(s):

D.B. Holt ◽

B.L. Farmer ◽

K.S. Macturk ◽

R.K. Eby

Keyword(s):

Molecular Orbital ◽

Force Fields ◽

Molecular Orbital Calculations ◽

Semiempirical Molecular Orbital

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Molecular and electronic structure of (L-histidinato)pentammineruthenium(III) chloride monohydrate, (H3N)5RuIII(his)Cl3·H2O. X-ray structure, single-crystal polarized charge-transfer spectra, and ab initio and semiempirical molecular orbital calculations

Journal of the American Chemical Society ◽

10.1021/ja00257a020 ◽

1987 ◽

Vol 109 (23) ◽

pp. 7025-7031 ◽

Author(s):

Karsten Krogh-Jespersen ◽

John D. Westbrook ◽

Joseph A. Potenza ◽

Harvey J. Schugar

Keyword(s):

Electronic Structure ◽

Charge Transfer ◽

Single Crystal ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Calculations ◽

X Ray ◽

Chloride Monohydrate ◽

Molecular And Electronic Structure ◽

Semiempirical Molecular Orbital

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Ionization energies of triazines and tetrazines. Application of Green's function method coupled with semiempirical molecular orbital calculations

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/p29910001865 ◽

1991 ◽

pp. 1865 ◽

Author(s):

David Danovich ◽

Yitzhak Apeloig

Keyword(s):

Green’S Function ◽

Molecular Orbital ◽

Green's Function ◽

Function Method ◽

Molecular Orbital Calculations ◽

Green’S Function Method ◽

Ionization Energies ◽

Semiempirical Molecular Orbital

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Electronic properties of DNA binding site in transcription OmpR family: semiempirical molecular orbital calculations

Chemical Physics Letters ◽

10.1016/s0009-2614(03)00462-7 ◽

2003 ◽

Vol 372 (3-4) ◽

pp. 583-589 ◽

Author(s):

Noriyuki Kurita ◽

Yasuo Sengoku ◽

Hideo Sekino

Keyword(s):

Dna Binding ◽

Binding Site ◽

Electronic Properties ◽

Molecular Orbital ◽

Molecular Orbital Calculations ◽

Dna Binding Site ◽

Semiempirical Molecular Orbital

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He(I) photoelectron spectra and semiempirical molecular-orbital calculations on methylmetal halides of Group 4A elements

Journal of the Chemical Society Dalton Transactions ◽

10.1039/dt9760000731 ◽

1976 ◽

pp. 731 ◽

Author(s):

Alberto Flamini ◽

Elvio Semprini ◽

Ferdinanda Stefani ◽

Salvatore Sorriso ◽

Giuseppe Cardaci

Keyword(s):

Molecular Orbital ◽

Photoelectron Spectra ◽

Molecular Orbital Calculations ◽

Semiempirical Molecular Orbital

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Semiempirical molecular orbital calculations on closed- and open-shell hydrocarbons

Journal of the Chemical Society A Inorganic Physical Theoretical ◽

10.1039/j19710000463 ◽

1971 ◽

pp. 463 ◽

Author(s):

Donald H. Lo ◽

M. A. Whitehead

Keyword(s):

Molecular Orbital ◽

Molecular Orbital Calculations ◽

Semiempirical Molecular Orbital

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Conformational preferences and energetics of N–O heterolyses in aryl nitrenium ion precursors: ab initio and semiempirical molecular orbital calculations

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/p29910000607 ◽

1991 ◽

pp. 607-616 ◽

Author(s):

George P. Ford ◽

P. S. Herman

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Calculations ◽

Nitrenium Ion ◽

Conformational Preferences ◽

Semiempirical Molecular Orbital

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Conformational analysis of aminovinylpyrazine by semiempirical molecular orbital calculations

Dyes and Pigments ◽

10.1016/s0143-7208(96)00036-8 ◽

1997 ◽

Vol 33 (1) ◽

pp. 33-39 ◽

Author(s):

Hisayoshi Shiozaki ◽

Atsushi Oshida ◽

Dongfeng Hou ◽

Masaru Matsuoka

Keyword(s):

Conformational Analysis ◽

Molecular Orbital ◽

Molecular Orbital Calculations ◽

Semiempirical Molecular Orbital

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Semiempirical molecular orbital calculations on the prototropic tautomerism of 2-thiocytosine

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(91)85143-u ◽

1991 ◽

Vol 251 ◽

pp. 195-204 ◽

Author(s):

J.Guillermo Contreras ◽

Joel B. Alderete ◽

Juan A. Gnecco

Keyword(s):

Molecular Orbital ◽

Molecular Orbital Calculations ◽

Prototropic Tautomerism ◽

Semiempirical Molecular Orbital

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Preferred molecular conformations of benzoyl(diazo)phenylmethane and 1-benzoyl-1-diazoethane by semiempirical molecular orbital calculations

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/p29760000538 ◽

1976 ◽

pp. 538-542 ◽

Author(s):

Salvatore Sorriso ◽

Åse Støgård

Keyword(s):

Molecular Orbital ◽

Molecular Orbital Calculations ◽

Molecular Conformations ◽

Semiempirical Molecular Orbital

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