71 citations · 140 across the 7 of their papers we have counts for
4 papers · 1 filter
General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides
Benjamin Xu Shi, Venkat Kapil, Andrea Zen +3
The O vacancy (Ov) formation energy, , is an important property of a metal-oxide, governing its performance in applications such as fuel cells or heterogeneous catal…
Microscopic kinetics pathway of salt crystallization in graphene nanocapillaries
Lifen Wang, Ji Chen, Stephen J. Cox +7
The fundamental understanding of crystallization, in terms of microscopic kinetic and thermodynamic details, remains a key challenge in the physical sciences. Here, by using in sit…
The color center singlet state of oxygen vacancies in TiO
Ji Chen, Nikolay A. Bogdanov, Denis Usvyat +3
Oxygen vacancies are ubiquitous in TiO and play key roles in catalysis and magnetism applications.Despite being extensively investigated, the electronic structure of oxygen vac…
Small polarons and the Janus nature of
Ji Chen, Christopher Penschke, Ali Alavi +1
Polarons are ubiquitous in many semiconductors and have been linked with conductivity and optical response of materials for photovoltaics and heterogeneous catalysis, yet how surfa…