High-level ab initio and density functional theory study on reaction path and rate constant of the hydrogen abstraction reaction SiH 2 Cl 2 +H→SiHCl 2 +H 2

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(00)00826-5 ◽

2001 ◽

Vol 543 (1-3) ◽

pp. 11-21 ◽

Author(s):

Xin Yu ◽

Shen-Min Li ◽

Zhen-Feng Xu ◽

Ze-Sheng Li ◽

Chia-Chung Sun

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Reaction Path ◽

Hydrogen Abstraction ◽

Density Functional Theory Study ◽

Functional Theory ◽

Abstraction Reaction ◽

Hydrogen Abstraction Reaction

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Corrigendum to: ‘Kinetic study of the hydrogen abstraction reaction H2O2+ H → H2+ HO2 by ab initio and density functional theory calculations’ [J. Mol. Struct. (THEOCHEM) 758 (2006) 53–60]

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2012.01.036 ◽

2012 ◽

Vol 984 ◽

pp. 148

Author(s):

Y. Tarchouna ◽

M. Bahri ◽

N. Jaïdane ◽

Z. Ben Lakhdar

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Kinetic Study ◽

Density Functional ◽

Hydrogen Abstraction ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Abstraction Reaction ◽

Hydrogen Abstraction Reaction

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Kinetic study of the hydrogen abstraction reaction H2O2+H→H2+HO2 by ab initio and density functional theory calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2005.10.003 ◽

2006 ◽

Vol 758 (1) ◽

pp. 53-60 ◽

Author(s):

Y. Tarchouna ◽

M. Bahri ◽

N. Jaïdane ◽

Z. Ben Lakhdar

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Kinetic Study ◽

Density Functional ◽

Hydrogen Abstraction ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Abstraction Reaction ◽

Hydrogen Abstraction Reaction

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Ab initio and density functional theory study of the cyanide radical hydrogen abstraction from hydrogen molecules

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(97)00261-3 ◽

1998 ◽

Vol 428 (1-3) ◽

pp. 55-59 ◽

Author(s):

Branko S. Jursic

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Hydrogen Abstraction ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hydrogen Molecules

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High level ab initio and a hybrid density functional theory study of the bond dissociation energies and heats of formation for FOOF and FOOCl

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(98)00253-x ◽

1999 ◽

Vol 459 (1-3) ◽

pp. 23-27 ◽

Author(s):

Branko S. Jursic

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Hybrid Density Functional Theory ◽

Bond Dissociation Energies ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dissociation Energies ◽

Hybrid Density Functional

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High level of ab initio and hybrid density functional theory study of electron affinities for some multi-spin diatomic molecules

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(98)00196-1 ◽

1998 ◽

Vol 453 (1-3) ◽

pp. 149-152 ◽

Author(s):

Branko S Jursic

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Diatomic Molecules ◽

Hybrid Density Functional Theory ◽

Electron Affinities ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hybrid Density Functional

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High-level ab initio and density functional theory study of molecular complexes between aluminum cation and molecular nitrogen

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(98)00151-1 ◽

1998 ◽

Vol 452 (1-3) ◽

pp. 203-208 ◽

Author(s):

Branko S Jursic

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Molecular Nitrogen ◽

Molecular Complexes ◽

Density Functional Theory Study ◽

Functional Theory ◽

Aluminum Cation ◽

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Hydrogen radical and hydroxyl radical hydrogen abstraction reaction from formyl fluoride studied with hybrid density functional theory methods

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(98)00083-9 ◽

1998 ◽

Vol 434 (1-3) ◽

pp. 53-58 ◽

Author(s):

Branko S Jursic

Keyword(s):

Density Functional Theory ◽

Hydroxyl Radical ◽

Density Functional ◽

Hydrogen Abstraction ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Abstraction Reaction ◽

Hydrogen Radical ◽

Hydrogen Abstraction Reaction ◽

Hybrid Density Functional

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Density functional theory direct dynamics study on the hydrogen abstraction reaction of CF3CHFCF3+OH→CF3CFCF3+H2O

Chemical Physics Letters ◽

10.1016/s0009-2614(02)01002-3 ◽

2002 ◽

Vol 362 (1-2) ◽

pp. 39-46 ◽

Author(s):

Jing-yao Liu ◽

Ze-sheng Li ◽

Zhen-wen Dai ◽

Xu-ri Huang ◽

Chia-chung Sun

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Hydrogen Abstraction ◽

Functional Theory ◽

Direct Dynamics ◽

Abstraction Reaction ◽

Hydrogen Abstraction Reaction

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Hybrid density functional theory with a specific reaction parameter: hydrogen abstraction reaction of trifluoromethane by the hydroxyl radical

Theoretical Chemistry Accounts ◽

10.1007/s00214-006-0166-5 ◽

2006 ◽

Vol 117 (3) ◽

pp. 383-395 ◽

Author(s):

Titus V. Albu ◽

Saravanan Swaminathan

Keyword(s):

Density Functional Theory ◽

Hydroxyl Radical ◽

Density Functional ◽

Hydrogen Abstraction ◽

Hybrid Density Functional Theory ◽

Reaction Parameter ◽

Functional Theory ◽

Abstraction Reaction ◽

Hydrogen Abstraction Reaction ◽

Hybrid Density Functional

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High level ab initio and density functional theory study of bond selective dissociation of CH 3 SH and CH 3 CH 2 SH radical cations

Theoretical Chemistry Accounts ◽

10.1007/s002140050394 ◽

1998 ◽

Vol 100 (5-6) ◽

pp. 329-332 ◽

Author(s):

Branko S. Jursic

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Radical Cations ◽

Density Functional Theory Study ◽

Functional Theory ◽

Selective Dissociation ◽

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