Ab initio molecular orbital study of the hydrogen peroxide-water complex (HOOH.cntdot..cntdot..cntdot.H2O)

J. A. Dobado; Jose Molina Molina

doi:10.1021/j100058a016

Ab initio molecular orbital study of the hydrogen peroxide-water complex (HOOH.cntdot..cntdot..cntdot.H2O)

The Journal of Physical Chemistry ◽

10.1021/j100058a016 ◽

1994 ◽

Vol 98 (7) ◽

pp. 1819-1825 ◽

Cited By ~ 30

Author(s):

J. A. Dobado ◽

Jose Molina Molina

Keyword(s):

Hydrogen Peroxide ◽

Ab Initio ◽

Molecular Orbital ◽

Water Complex ◽

Molecular Orbital Study ◽

Orbital Study

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Structure, vibrational frequencies, and thermodynamic properties of hydrogen peroxide dimers: An ab initio molecular orbital study

The Journal of Chemical Physics ◽

10.1063/1.466429 ◽

1994 ◽

Vol 100 (4) ◽

pp. 2871-2877 ◽

Cited By ~ 26

Author(s):

O. Mó ◽

M. Yáñez ◽

I. Rozas ◽

J. Elguero

Keyword(s):

Hydrogen Peroxide ◽

Thermodynamic Properties ◽

Ab Initio ◽

Molecular Orbital ◽

Vibrational Frequencies ◽

Molecular Orbital Study ◽

Orbital Study

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ChemInform Abstract: Structure, Vibrational Frequencies, and Thermodynamic Properties of Hydrogen Peroxide Dimers: An ab initio Molecular Orbital Study.

ChemInform ◽

10.1002/chin.199422002 ◽

2010 ◽

Vol 25 (22) ◽

pp. no-no

Author(s):

O. MO ◽

M. YANEZ ◽

I. ROZAS ◽

J. ELGUERO

Keyword(s):

Hydrogen Peroxide ◽

Thermodynamic Properties ◽

Ab Initio ◽

Molecular Orbital ◽

Vibrational Frequencies ◽

Molecular Orbital Study ◽

Orbital Study ◽

Abstract Structure

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Structure, vibrational frequencies and thermodynamic properties of hydrogen peroxide—water dimers. An ab initio molecular orbital study

Chemical Physics Letters ◽

10.1016/0009-2614(94)00059-x ◽

1994 ◽

Vol 219 (1-2) ◽

pp. 45-52 ◽

Cited By ~ 15

Author(s):

O. Mó ◽

M. Yáñez ◽

I. Rozas ◽

J. Elguero

Keyword(s):

Hydrogen Peroxide ◽

Thermodynamic Properties ◽

Ab Initio ◽

Molecular Orbital ◽

Vibrational Frequencies ◽

Molecular Orbital Study ◽

Orbital Study ◽

Water Dimers

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Ab initio molecular orbital study of the hydrogen peroxide-hydrogen halides complexes (HOOH...XH) (X=F,Cl)

10.1063/1.47665 ◽

1995 ◽

Author(s):

J. A. Dobado ◽

José Molina Molina

Keyword(s):

Hydrogen Peroxide ◽

Ab Initio ◽

Molecular Orbital ◽

Hydrogen Halides ◽

Molecular Orbital Study ◽

Orbital Study

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ChemInform Abstract: AN AB INITIO MOLECULAR ORBITAL STUDY OF STRUCTURES AND ENERGIES OF SPIRO COMPOUNDS- SPIROPENTANE, SPIROPENTENE, SPIROPENTADIENE, SPIRO(2.4)HEPTA-4,6-DIENE, SPIRO(2.4)HEPTATRIENE, AND SPIRO(4.4)NONATETRAENE

Chemischer Informationsdienst ◽

10.1002/chin.197820069 ◽

1978 ◽

Vol 9 (20) ◽

Author(s):

J. KAO ◽

L. RADOM

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Spiro Compounds ◽

Molecular Orbital Study ◽

Orbital Study

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An ab initio molecular orbital study of the first step of the catalytic mechanism of thymidylate synthase: the Michael addition of sulfur and oxygen nucleophiles

The Journal of Organic Chemistry ◽

10.1021/jo00131a012 ◽

1995 ◽

Vol 60 (26) ◽

pp. 8375-8381 ◽

Cited By ~ 9

Author(s):

Bert E. Thomas ◽

Peter A. Kollman

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Thymidylate Synthase ◽

Michael Addition ◽

Catalytic Mechanism ◽

Molecular Orbital Study ◽

Orbital Study ◽

The Michael Addition

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Ab initio molecular orbital study of the gallium arsenide hydrides

The Journal of Physical Chemistry ◽

10.1021/j100173a022 ◽

1991 ◽

Vol 95 (20) ◽

pp. 7668-7673 ◽

Cited By ~ 12

Author(s):

Charles W. Bock ◽

Kerwin D. Dobbs ◽

Gilbert J. Mains ◽

Mendel Trachtman

Keyword(s):

Gallium Arsenide ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Study ◽

Orbital Study

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Structures and stabilities of C6H3⨥6 isomers: an ab initio molecular orbital study

Chemical Physics Letters ◽

10.1016/0009-2614(85)80933-7 ◽

1985 ◽

Vol 113 (2) ◽

pp. 145-150 ◽

Cited By ~ 7

Author(s):

Wolfram Koch ◽

Helmut Schwarz

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Study ◽

Orbital Study

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ab initio Molecular orbital study of disulphur dinitride, S2N2

Journal of the Chemical Society Chemical Communications ◽

10.1039/c39760000701 ◽

1976 ◽

pp. 701 ◽

Cited By ~ 6

Author(s):

M. P. S. Collins ◽

B. J. Duke

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Study ◽

Orbital Study

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Ab Initio Molecular Orbital Study of Organometallic Complexes Containing Benzo[b]thiophene

Organometallics ◽

10.1021/om980224e ◽

1998 ◽

Vol 17 (17) ◽

pp. 3798-3808 ◽

Cited By ~ 6

Author(s):

Michael S. Palmer ◽

Stuart Rowe ◽

Suzanne Harris

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Organometallic Complexes ◽

Molecular Orbital Study ◽

Orbital Study

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