6 citations · 7 across the 3 of their papers we have counts for
3 papers
cond-mat.mtrl-sci2023★ 1 cited
Diffusion of oxygen vacancies formed at the anatase (101) surface: An activation-relaxation technique study
Jeffrey Rohan De Lile, Normand Mousseau
TiO2 is a technologically important material. In particular, its anatase polymorph plays a major role in photocatalysis, which can also accommodate charged and neutral vacancies. T…
cond-mat.mtrl-sci2017★ 6 cited
Electronic structure and oxygen reduction on tunable [Ti(IV)Pc]2+and Ti(II)Pc titanyl-phthalocyanines: A quantum chemical prediction
Jeffrey R. De Lile, Thomas Heine, Su Zhou
The high cost of platinum-based catalysts has hampered the commercialization of polymer electrolyte membrane fuel cells (PEMFCs). Hence, the electronic structure and oxygen reducti…
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…