Computation of bond dissociation energy for sulfides and disulfides with ab initio and density functional theory methods

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(1997)62:3<291::aid-qua7>3.0.co;2-r ◽

1997 ◽

Vol 62 (3) ◽

pp. 291-296 ◽

Author(s):

Branko S. Jursic

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Bond Dissociation Energy ◽

Dissociation Energy ◽

Density Functional ◽

Functional Theory ◽

Bond Dissociation

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Density functional theory and ab initio study of bond dissociation energy for peroxonitrous acid and peroxyacetyl nitrate

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(97)80001-y ◽

1996 ◽

Vol 370 (1) ◽

pp. 65-69 ◽

Author(s):

Branko S. Jursic

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Bond Dissociation Energy ◽

Dissociation Energy ◽

Density Functional ◽

Ab Initio Study ◽

Peroxyacetyl Nitrate ◽

Functional Theory ◽

Bond Dissociation

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High level ab initio and density functional theory study of bond dissociation energy and enthalpy of formation for hypochloric and hypobromic acids

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(98)00491-6 ◽

1999 ◽

Vol 467 (2) ◽

pp. 173-179 ◽

Author(s):

Branko S. Jursic

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Enthalpy Of Formation ◽

Bond Dissociation Energy ◽

Dissociation Energy ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Bond Dissociation ◽

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First Bond Dissociation Energy of M(CO)6 (M = Cr, Mo, W ) Revisited: The Performance of Density Functional Theory and the Influence of Relativistic Effects

The Journal of Physical Chemistry ◽

10.1021/j100069a011 ◽

1994 ◽

Vol 98 (18) ◽

pp. 4838-4841 ◽

Author(s):

Jian Li ◽

Georg Schreckenbach ◽

Tom Ziegler

Keyword(s):

Density Functional Theory ◽

Bond Dissociation Energy ◽

Dissociation Energy ◽

Density Functional ◽

Relativistic Effects ◽

Functional Theory ◽

Bond Dissociation

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Benchmark study of bond dissociation energy of Si X (X F, Cl, Br, N, O, H and C) bond using density functional theory (DFT)

Journal of Molecular Structure ◽

10.1016/j.molstruc.2017.04.066 ◽

2017 ◽

Vol 1143 ◽

pp. 8-19 ◽

Author(s):

Sahar ◽

Alina Bari ◽

Muhammad Irfan ◽

Zeenat Zara ◽

Bertil Eliasson ◽

...

Keyword(s):

Density Functional Theory ◽

Bond Dissociation Energy ◽

Dissociation Energy ◽

Density Functional ◽

Functional Theory ◽

Bond Dissociation ◽

Benchmark Study

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Density functional theory study on bond dissociation energy of polystyrene trimer model compound

IOP Conference Series Materials Science and Engineering ◽

10.1088/1757-899x/729/1/012018 ◽

2020 ◽

Vol 729 ◽

pp. 012018

Author(s):

Jinbao Huang ◽

Hanxian Meng ◽

Xiaocai Cheng ◽

Guiying Pan ◽

Xunming Cai ◽

...

Keyword(s):

Density Functional Theory ◽

Bond Dissociation Energy ◽

Dissociation Energy ◽

Density Functional ◽

Model Compound ◽

Density Functional Theory Study ◽

Functional Theory ◽

Bond Dissociation

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Advanced ab initio and hybrid density functional theory evaluation of the atomization energies, bond dissociation pathways, and heats of formation of the two isomers of HClO4

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(01)00431-6 ◽

2001 ◽

Vol 546 (1-3) ◽

pp. 89-97 ◽

Author(s):

Abraham F. Jalbout ◽

Fouad N. Jalbout ◽

Hadi Y. Alkahby

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Heats Of Formation ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Bond Dissociation ◽

Theory Evaluation ◽

Hybrid Density Functional

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Unrestricted Prescriptions for Open-Shell Singlet Diradicals: Using Economical Ab Initio and Density Functional Theory to Calculate Singlet–Triplet Gaps and Bond Dissociation Curves

The Journal of Physical Chemistry A ◽

10.1021/jp300633j ◽

2012 ◽

Vol 116 (20) ◽

pp. 4922-4929 ◽

Author(s):

Daniel H. Ess ◽

Thomas C. Cook

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Functional Theory ◽

Bond Dissociation ◽

Singlet Diradicals ◽

Dissociation Curves

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Density Functional Theory (DFT) Study of Gas-phase O.C Bond Dissociation Energy of Models for o-TEMPO-Bz-C(O)-Peptide: A Model Study for Free Radical Initiated Peptide Sequencing

Bulletin of the Korean Chemical Society ◽

10.5012/bkcs.2014.35.3.770 ◽

2014 ◽

Vol 35 (3) ◽

pp. 770-774 ◽

Author(s):

Gyemin Kwon ◽

Hyuksu Kwon ◽

Jihye Lee ◽

Sang Yun Han ◽

Bongjin Moon ◽

...

Keyword(s):

Density Functional Theory ◽

Free Radical ◽

Gas Phase ◽

Bond Dissociation Energy ◽

Dissociation Energy ◽

Density Functional ◽

Peptide Sequencing ◽

Dft Study ◽

Functional Theory ◽

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Erratum to “Advanced ab initio and hybrid density functional theory evaluation of the atomization energies, bond dissociation pathways, and heats of formation of the two isomers of HClO4” [J. Mol. Struct. (Theochem) 546 (2001) 89–97]

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(02)00315-9 ◽

2002 ◽

Vol 594 (1-2) ◽

pp. 127

Author(s):

Abraham F Jalbout ◽

Fouad N Jalbout ◽

Hadi Y Alkahby

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Heats Of Formation ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Bond Dissociation ◽

Theory Evaluation ◽

Hybrid Density Functional

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High level of ab initio and density functional theory evaluation of the C?O bond dissociation energies in the dimethyl ether anion

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(1999)73:3<299::aid-qua4>3.0.co;2-k ◽

1999 ◽

Vol 73 (3) ◽

pp. 299-306 ◽

Author(s):

Branko S. Jursic

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Dimethyl Ether ◽

Density Functional ◽

Bond Dissociation Energies ◽

Functional Theory ◽

Bond Dissociation ◽

Dissociation Energies ◽

Theory Evaluation ◽

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