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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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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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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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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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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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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Structure, magnetism, and dissociation energy of small bimetallic cobalt-chromium oxide cluster cations: A density-functional-theory study

Chemical Physics Letters ◽

10.1016/j.cplett.2015.11.015 ◽

2016 ◽

Vol 643 ◽

pp. 77-83 ◽

Author(s):

Hung Tan Pham ◽

Ngo Tuan Cuong ◽

Nguyen Minh Tam ◽

Vu Dinh Lam ◽

Nguyen Thanh Tung

Keyword(s):

Density Functional Theory ◽

Chromium Oxide ◽

Dissociation Energy ◽

Density Functional ◽

Density Functional Theory Study ◽

Cobalt Chromium ◽

Oxide Cluster ◽

Functional Theory

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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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Time-resolved resonance Raman and density functional theory study of the photophysical and photochemical processes involved in the photoinduced deprotection reaction of the p-hydroxyphenacyl acetate phototrigger compound and its p-hydroxyacetophenone model compound

10.5353/th_b3192561 ◽

2005 ◽

Author(s):

Peng Zuo

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Model Compound ◽

Resonance Raman ◽

Density Functional Theory Study ◽

Functional Theory ◽

Time Resolved ◽

Photochemical Processes

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Density Functional Theory Study of the d10Series (H3P)3M(η1-SO2) and (MenPh3-nP)3M(η1-SO2) (M = Ni, Pd, Pt;n= 0−3): SO2Pyramidality and M−S Bond Dissociation Energies

Inorganic Chemistry ◽

10.1021/ic030229q ◽

2004 ◽

Vol 43 (3) ◽

pp. 1116-1121 ◽

Author(s):

Daniel J. Brust ◽

Thomas M. Gilbert

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Bond Dissociation Energies ◽

Density Functional Theory Study ◽

Functional Theory ◽

Bond Dissociation ◽

Dissociation Energies

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Hydrogenation of graphene nanoflakes and C–H bond dissociation of hydrogenated graphene nanoflakes: a density functional theory study

Advances in Manufacturing ◽

10.1007/s40436-017-0180-y ◽

2017 ◽

Vol 5 (3) ◽

pp. 289-298

Author(s):

Sheng Tao ◽

Hui-Ting Liu ◽

Liu-Ming Yan ◽

Bao-Hua Yue ◽

Ai-Jun Li

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Bond Dissociation ◽

Graphene Nanoflakes ◽

Hydrogenated Graphene

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