First-Principles Investigation of C–H Bond Scission and Formation Reactions in Ethane, Ethene, and Ethyne Adsorbed on Ru(0001)

2014 ◽  
Vol 118 (46) ◽  
pp. 26683-26694 ◽  
Author(s):  
Chaitanya Krishna Ande ◽  
Simon D. Elliott ◽  
Wilhelmus M. M. Kessels
Keyword(s):  
First Principles ◽  
Bond Scission

scholarly journals First-principles analysis of the C–N bond scission of methylamine on Mo-based model catalysts

2010 ◽  
Vol 132 (4) ◽  
pp. 044111 ◽  
Author(s):  
Cun-Qin Lv ◽  
Jun Li ◽  
Shu-Xia Tao ◽  
Kai-Cheng Ling ◽  
Gui-Chang Wang
Keyword(s):  
First Principles ◽  
Model Catalysts ◽  
Bond Scission

Differentiation of the C–O and C–C bond scission mechanisms of 1-hexadecanol on Pt(111) and Ru(0001): a first principles analysis

2017 ◽  
Vol 7 (3) ◽  
pp. 743-760 ◽  
Author(s):  
Meng-Ru Li ◽  
Gui-Chang Wang
Keyword(s):  
First Principles ◽  
Major Product ◽  
Bond Scission

The major product on Pt(111) is hexadecane, whereas it is pentadecane on Ru(0001).

A First-Principles Study of Carbon-Oxygen Bond Scission in Multiatomic Molecules on Flat and Stepped Metal Surfaces

ChemCatChem ◽  
2014 ◽  
Vol 6 (6) ◽  
pp. 1755-1762 ◽  
Author(s):  
Yong-Hui Zhao ◽  
Jin-Xun Liu ◽  
Hai-Yan Su ◽  
Keju Sun ◽  
Wei-Xue Li
Keyword(s):  
First Principles ◽  
Metal Surfaces ◽  
First Principles Study ◽  
Bond Scission ◽  
Oxygen Bond

First-Principles Study of Photoexcited Defects in Polysilane Chains

1990 ◽  
Vol 209 ◽  
Author(s):  
J. W. Mintmire ◽  
R. C. Mowrey ◽  
D. W. Brenner ◽  
B. I. Dunlap ◽  
C. T. White
Keyword(s):  
First Principles ◽  
Optical Materials ◽  
Density Functional ◽  
Model Simulation ◽  
Local Density ◽  
Density Functional Method ◽  
Functional Method ◽  
Charge Carriers ◽  
Bond Scission ◽  
Total Energies

ABSTRACTOrganopolysilane materials have recently demonstrated potential technological importance as positive photoresists, photoconductors, and nonlinear optical materials. Many of the technological applications of these materials depend intimately on the photoexcitation process in these materials, possibly resulting in either bond scission or the creation of mobile charge carriers. Herein we present some preliminary results of a model simulation of the photoexcitation process in oligomeric polysilane chains using a recently developed first-principles local-density functional method for the calculation of electronic structures,total energies, and gradients of the total energy with respect to nuclear coordinates.

Transferability of first principles derived torsional potentials for mesogenic molecules and fragments

1998 ◽  
Vol 93 (6) ◽  
pp. 947-954 ◽  
Author(s):  
C.J. ADAM ◽  
S.J. CLARK ◽  
M.R. WILSON ◽  
G.J. ACKLAND ◽  
J. CRAIN
Keyword(s):  
First Principles ◽  
Torsional Potentials

A first-principles Hartree-Fock description of MnO at high pressures

1998 ◽  
Vol 77 (4) ◽  
pp. 1063-1075
Author(s):  
W. C. Mackrodt, E.-A. Williamson, D. W
Keyword(s):  
First Principles ◽  
High Pressures ◽  
Hartree Fock

Review of From First Principles: An Experiment on Ageing.

1997 ◽  
Vol 42 (2) ◽  
pp. 173-174
Author(s):  
Terri Gullickson
Keyword(s):  
First Principles
Sign in / Sign up

Export Citation Format

Share Document