DFT Reactivity Descriptors and Catalysis - Vrije Universiteit Brussel
DFT Reactivity Descriptors and Catalysis - Vrije Universiteit Brussel
DFT Reactivity Descriptors and Catalysis - Vrije Universiteit Brussel
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Molecules: ethylene<br />
• Increasing hardness upon<br />
confinement<br />
•Trend opposed to literature results<br />
by Zicovich-Wilson, Corma<br />
Planar Confinement?<br />
Modellisation (planar<br />
hydrocarbons)<br />
v xc =cte (9 .10 3 au)<br />
R c =λB c<br />
Conventional<br />
v xc<br />
v xc =cte<br />
Pag.<br />
30-9-2008 40