Andrew J. Logsdail

TL;DR: It is demonstrated, through a combination of state-of-the-art materials simulation techniques and X-ray photoemission experiments, that a type-II, staggered, band alignment of ~ 0.4 eV exists between anatase and rutile with anatase possessing the higher electron affinity, or work function.

TL;DR: The NWChem computational chemistry suite is reviewed, including its history, design principles, parallel tools, current capabilities, outreach, and outlook.

TL;DR: The NWChem computational chemistry suite as discussed by the authors provides tools to support and guide experimental efforts and for the prediction of atomistic and electronic properties by using first-principledriven methodologies to model complex chemical and materials processes.

TL;DR: It is demonstrated that this particular elemental segregation provides optimal positioning of the unoccupied d-orbital states, which results in an enhanced utilization of the photoexcited electrons in redox reactions, and it is considered that the enhanced activity observed on TiO2 is generic in nature and can be transferred to other narrow band gap semiconductor supports for visible light photocatalysis.

TL;DR: It is clear that the support functionality can play a crucial role in tuning the catalytic activity that is observed and that advanced theory and characterization add greatly to the understanding of these fascinating catalysts.