activity
20162023
most citedElectronic structure and oxygen reduction on tunable [Ti(IV)Pc]2+and Ti(II)Pc titanyl-phthalocyanines: A quantum chemical prediction

6 citations · 7 across the 3 of their papers we have counts for

collaborators
Showing 2016 · cond-mat.mtrl-sciShow all

1 paper · 2 filters

cond-mat.mtrl-sci2016

A density functional theory investigation of charge mobility in titanyl-phthalocyanines and their tailored peripherally substituted complexes

Jeffrey R. De Lile, Su Zhou

Titanyl-phthalocyanines catalytic ability towards oxygen reduction is demonstrated in experimental literature. Our recent theoretical simulations revealed electronic structure orig…