Identifying the Thermal Decomposition Mechanism of Guaiacol on Pt(111): An Integrated X-ray Photoelectron Spectroscopy and Density Functional Theory Study

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.7b10006 ◽

2018 ◽

Vol 122 (8) ◽

pp. 4261-4273 ◽

Author(s):

Alyssa J. R. Hensley ◽

Claudia Wöckel ◽

Christoph Gleichweit ◽

Karin Gotterbarm ◽

Christian Papp ◽

...

Keyword(s):

Density Functional Theory ◽

Thermal Decomposition ◽

Photoelectron Spectroscopy ◽

Density Functional ◽

Decomposition Mechanism ◽

Thermal Decomposition Mechanism ◽

Density Functional Theory Study ◽

Functional Theory ◽

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Thermal decomposition mechanism of some hydrocarbons by ReaxFF-based molecular dynamics and density functional theory study

Fuel ◽

10.1016/j.fuel.2020.117885 ◽

2020 ◽

Vol 275 ◽

pp. 117885 ◽

Author(s):

Liyong Xin ◽

Chao Liu ◽

Yang Liu ◽

Erguang Huo ◽

Qibin Li ◽

...

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Thermal Decomposition ◽

Density Functional ◽

Decomposition Mechanism ◽

Thermal Decomposition Mechanism ◽

Density Functional Theory Study ◽

Functional Theory

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Physical genetics: Cross-breeding density functional theory and X-ray photoelectron spectroscopy to rationalize chemical shifts of binding energies in solid compounds

Solid State Sciences ◽

10.1016/j.solidstatesciences.2020.106359 ◽

2020 ◽

Vol 110 ◽

pp. 106359

Author(s):

Horst P. Beck ◽

Giuliano Moretti

Keyword(s):

Density Functional Theory ◽

Photoelectron Spectroscopy ◽

Density Functional ◽

Chemical Shifts ◽

Binding Energies ◽

Breeding Density ◽

Functional Theory ◽

X Ray ◽

Cross Breeding ◽

Solid Compounds

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Density Functional Theory Study on β-Hydride Elimination as Thermal Decomposition Process of Diethylzinc

Japanese Journal of Applied Physics ◽

10.1143/jjap.47.1098 ◽

2008 ◽

Vol 47 (2) ◽

pp. 1098-1100 ◽

Author(s):

Keigou Maejima ◽

Hiroshi Kawabata ◽

Shizuo Fujita

Keyword(s):

Density Functional Theory ◽

Thermal Decomposition ◽

Density Functional ◽

Decomposition Process ◽

Density Functional Theory Study ◽

Thermal Decomposition Process ◽

Functional Theory ◽

Hydride Elimination

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Time dependent density functional theory study of the near-edge x-ray absorption fine structure of benzene in gas phase and on metal surfaces

The Journal of Chemical Physics ◽

10.1063/1.2967190 ◽

2008 ◽

Vol 129 (6) ◽

pp. 064705 ◽

Author(s):

Frans A. Asmuruf ◽

Nicholas A. Besley

Keyword(s):

Density Functional Theory ◽

Fine Structure ◽

Gas Phase ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption ◽

Dependent Density

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Hard x-ray photoemission and density functional theory study of the internal electric field in SrTiO3/LaAlO3oxide heterostructures

Physical Review B ◽

10.1103/physrevb.87.085128 ◽

2013 ◽

Vol 87 (8) ◽

Author(s):

E. Slooten ◽

Zhicheng Zhong ◽

H. J. A. Molegraaf ◽

P. D. Eerkes ◽

S. de Jong ◽

...

Keyword(s):

Density Functional Theory ◽

Electric Field ◽

Density Functional ◽

Internal Electric Field ◽

Density Functional Theory Study ◽

Functional Theory ◽

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A density functional theory study of the decomposition mechanism of nitroglycerin

Journal of Molecular Modeling ◽

10.1007/s00894-017-3440-7 ◽

2017 ◽

Vol 23 (9) ◽

Author(s):

Liguan Pei ◽

Kehai Dong ◽

Yanhui Tang ◽

Bo Zhang ◽

Chang Yu ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Decomposition Mechanism ◽

Density Functional Theory Study ◽

Functional Theory

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Density functional theory study of the near edge X-ray absorption fine structure and infrared spectroscopy of acetylene and benzene on group IV semiconductor surfaces

Surface Science ◽

10.1016/j.susc.2008.10.043 ◽

2009 ◽

Vol 603 (1) ◽

pp. 158-164 ◽

Author(s):

Frans A. Asmuruf ◽

Nicholas A. Besley

Keyword(s):

Density Functional Theory ◽

Fine Structure ◽

Infrared Spectroscopy ◽

Density Functional ◽

Group Iv ◽

Density Functional Theory Study ◽

Functional Theory ◽

X Ray ◽

Group Iv Semiconductor ◽

X Ray Absorption

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SIMULATION OF THE ELECTRONIC STRUCTURE OF C(C2H)4 AND Ge(C2H)4 BY THE DENSITY FUNCTIONAL THEORY USING X-RAY PHOTOELECTRON SPECTROSCOPY DATA

Journal of Structural Chemistry ◽

10.1134/s0022476621110044 ◽

2021 ◽

Vol 62 (11) ◽

pp. 1684-1693

Author(s):

M. M. Tatevosyan ◽

T. N. Zhukova ◽

V. G. Vlasenko

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Photoelectron Spectroscopy ◽

Density Functional ◽

Spectroscopy Data ◽

Functional Theory ◽

X Ray ◽

The Density Functional Theory

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Density functional theory study on the decomposition mechanism of HFC-32 on a Cu(1 1 1) surface: The impact of H2O and O2

Journal of Molecular Liquids ◽

10.1016/j.molliq.2021.118027 ◽

2021 ◽

pp. 118027

Author(s):

Mengna Bai ◽

Jiu Chen ◽

Zhitao Feng ◽

Yanyan Sun ◽

Yingyuan Hu ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Decomposition Mechanism ◽

Density Functional Theory Study ◽

Functional Theory ◽

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Size-selected anion photoelectron spectroscopy and density functional theory study of MnCn−/0 (n = 3-10): Odd-even alternation and linear-cyclic structure competition

The Journal of Chemical Physics ◽

10.1063/1.5084310 ◽

2019 ◽

Vol 150 (7) ◽

pp. 074304 ◽

Author(s):

Xi-Ling Xu ◽

Bin Yang ◽

Chao-Jiang Zhang ◽

Hong-Guang Xu ◽

Wei-Jun Zheng

Keyword(s):

Density Functional Theory ◽

Photoelectron Spectroscopy ◽

Density Functional ◽

Cyclic Structure ◽

Density Functional Theory Study ◽

Functional Theory ◽

Anion Photoelectron Spectroscopy

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