ChemInform Abstract: Polymorph Engineering of TiO2: Demonstrating How Absolute Reference Potentials Are Determined by Local Coordination. Issue 31 (August 2015) - Buckeridge, John
Abstract A multiscale quantum‐chemical approach is used for examining the electronic structure of eight known TiO2 polymorphs and aligning their ionization potential and electron affinity relative to an absolute energy reference.