Ab Initio Density Functional Computations of Conformations and Bond Dissociation Energies for Hexahydro-1,3,5-trinitro-1,3,5-triazine

Journal of the American Chemical Society ◽

10.1021/ja970392i ◽

1997 ◽

Vol 119 (28) ◽

pp. 6583-6589 ◽

Author(s):

Nathan J. Harris ◽

Koop Lammertsma

Keyword(s):

Ab Initio ◽

Density Functional ◽

Bond Dissociation Energies ◽

Bond Dissociation ◽

Dissociation Energies ◽

Density Functional Computations

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The evaluation of nitrogen containing bond dissociation energies using the ab initio and density functional methods

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(96)04505-8 ◽

1996 ◽

Vol 366 (1-2) ◽

pp. 103-108 ◽

Author(s):

Branko S. Jursic

Keyword(s):

Ab Initio ◽

Density Functional ◽

Bond Dissociation Energies ◽

Bond Dissociation ◽

Dissociation Energies ◽

Density Functional Methods ◽

Functional Methods

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Evaluation of N–H bond dissociation energies in some amides using ab initio and density functional methods

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2005.07.001 ◽

2005 ◽

Vol 757 (1-3) ◽

pp. 53-59 ◽

Author(s):

D. Kaur ◽

Rupinder Preet Kaur

Keyword(s):

Ab Initio ◽

Density Functional ◽

Bond Dissociation Energies ◽

Bond Dissociation ◽

Dissociation Energies ◽

Density Functional Methods ◽

Functional Methods

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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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The evaluation of bond dissociation energies for simple selenium-containing molecules using ab initio and density functional methods

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(98)00199-7 ◽

1998 ◽

Vol 453 (1-3) ◽

pp. 181-189 ◽

Author(s):

N Maung ◽

J.O Williams ◽

A.C Wright

Keyword(s):

Ab Initio ◽

Density Functional ◽

Bond Dissociation Energies ◽

Bond Dissociation ◽

Dissociation Energies ◽

Density Functional Methods ◽

Functional Methods

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Calculation of bond dissociation energies for oxygen containing molecules by ab initio and density functional theory methods

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(1996)59:6<495::aid-qua7>3.0.co;2-t ◽

1996 ◽

Vol 59 (6) ◽

pp. 495-501 ◽

Author(s):

Branko S. Jursic ◽

Robin M. Martin

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Bond Dissociation Energies ◽

Functional Theory ◽

Bond Dissociation ◽

Dissociation Energies

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The evaluation of bond dissociation energies for simple sulphur containing molecules using ab initio and density functional methods

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(98)00314-5 ◽

1999 ◽

Vol 460 (1-3) ◽

pp. 159-166 ◽

Author(s):

N Maung

Keyword(s):

Ab Initio ◽

Density Functional ◽

Bond Dissociation Energies ◽

Bond Dissociation ◽

Dissociation Energies ◽

Density Functional Methods ◽

Functional Methods

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Assessment of Experimental Bond Dissociation Energies Using Composite ab Initio Methods and Evaluation of the Performances of Density Functional Methods in the Calculation of Bond Dissociation Energies

Journal of Chemical Information and Computer Sciences ◽

10.1021/ci034033k ◽

2003 ◽

Vol 43 (6) ◽

pp. 2005-2013 ◽

Author(s):

Yong Feng ◽

Lei Liu ◽

Jin-Ti Wang ◽

Hao Huang ◽

Qing-Xiang Guo

Keyword(s):

Ab Initio ◽

Density Functional ◽

Ab Initio Methods ◽

Bond Dissociation Energies ◽

Bond Dissociation ◽

Dissociation Energies ◽

Density Functional Methods ◽

Functional Methods

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The First Carbonyl Bond Dissociation Energies of M(CO)5and M(CO)4(C2H2) (M = Fe, Ru, and Os): The Role of the Acetylene Ligand from a Density Functional Perspective

Journal of the American Chemical Society ◽

10.1021/ja981197m ◽

1998 ◽

Vol 120 (36) ◽

pp. 9342-9355 ◽

Author(s):

Stephen A. Decker ◽

Mariusz Klobukowski

Keyword(s):

Density Functional ◽

Bond Dissociation Energies ◽

Bond Dissociation ◽

Dissociation Energies ◽

Functional Perspective ◽

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Toward Site Specificity of Oxidative Damage in Proteins: C−H and C−C Bond Dissociation Energies and Reduction Potentials of the Radicals of Alanine, Serine, and Threonine ResiduesAn ab Initio Study

Journal of the American Chemical Society ◽

10.1021/ja9618210 ◽

1997 ◽

Vol 119 (1) ◽

pp. 208-217 ◽

Author(s):

A. Rauk ◽

D. Yu ◽

D. A. Armstrong

Keyword(s):

Oxidative Damage ◽

Ab Initio ◽

Site Specificity ◽

Bond Dissociation Energies ◽

Ab Initio Study ◽

Bond Dissociation ◽

Dissociation Energies ◽

Reduction Potentials

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Ab initio SCF and UMP/2 description of the N-methyl substitution effect on CH and OH bond dissociation energies in methylamine and hydroxylamine: Discrepancy with experiment

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(86)87050-6 ◽

1986 ◽

Vol 139 (3-4) ◽

pp. 333-337

Author(s):

O. Kysel' ◽

P. Mach

Keyword(s):

Ab Initio ◽

Substitution Effect ◽

Bond Dissociation Energies ◽

Methyl Substitution ◽

Bond Dissociation ◽

Dissociation Energies

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