scholarly journals Kinetic Monte Carlo Modeling of the Sulfinyl Precursor Route for Poly(p-phenylene vinylene) Synthesis

2011 ◽  
Vol 44 (22) ◽  
pp. 8716-8726 ◽  
Author(s):  
Paul H. M. Van Steenberge ◽  
Joke Vandenbergh ◽  
Dagmar R. D’hooge ◽  
Marie-Françoise Reyniers ◽  
Peter J. Adriaensens ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Kinetic Monte Carlo ◽  
Phenylene Vinylene ◽  
Monte Carlo Modeling ◽  
Precursor Route

scholarly journals A kinetic study on the para-fluoro-thiol reaction in view of its use in materials design

2019 ◽  
Vol 10 (22) ◽  
pp. 2781-2791 ◽  
Author(s):  
Federica Cavalli ◽  
Lies De Keer ◽  
Birgit Huber ◽  
Paul H. M. Van Steenberge ◽  
Dagmar R. D'hooge ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Kinetic Study ◽  
Experimental Analysis ◽  
Kinetic Monte Carlo ◽  
Materials Design ◽  
Monte Carlo Modeling ◽  
The Difference ◽  
Thiol Reaction

A detailed kinetic study on the para-fluoro-thiol reaction (PFTR) using experimental analysis and kinetic Monte Carlo modeling is introduced, covering the difference in reactivity of a selected variety of structurally different thiols, uniquely including polymeric thiols.

Noble Gas Bubbles in Bcc Metals: Ab Initio-Based Theory and Kinetic Monte Carlo Modeling

2021 ◽  
Author(s):  
Chao Jiang ◽  
Yongfeng Zhang ◽  
Larry K. Aagesen ◽  
Andrea M. Jokisaari ◽  
Cheng Sun ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Ab Initio ◽  
Kinetic Monte Carlo ◽  
Noble Gas ◽  
Gas Bubbles ◽  
Monte Carlo Modeling ◽  
Bcc Metals

Kinetic Monte Carlo modeling of low-bandgap polymer solar cells

2014 ◽  
Author(s):  
Tim Albes ◽  
Bogdan Popescu ◽  
Dan Popescu ◽  
Marius Loch ◽  
Francesco Arca ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Solar Cells ◽  
Kinetic Monte Carlo ◽  
Polymer Solar Cells ◽  
Monte Carlo Modeling ◽  
Low Bandgap
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