71 citations · 103 across the 4 of their papers we have counts for
8 papers
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…
Microcanonical Tunneling Rates from Density-of-States Instanton Theory
Wei Fang, Pierre Winter, Jeremy O. Richardson
Semiclassical instanton theory is a form of quantum transition-state theory which can be applied to computing thermal reaction rates for complex molecular systems including quantum…
Quantum computation of molecular response properties
Xiaoxia Cai, Wei-Hai Fang, Heng Fan +1
Accurately predicting response properties of molecules such as the dynamic polarizability and hyperpolarizability using quantum mechanics has been a long-standing challenge with wi…
Revisiting nuclear tunnelling in the aqueous ferrous-ferric electron transfer
Wei Fang, Rhiannon A. Zarotiadis, Jeremy O. Richardson
The aqueous ferrous-ferric system provides a classic example of an electron-transfer process in solution. There has been a long standing argument spanning more than three decades a…
Nonadiabatic quantum transition-state theory in the golden-rule limit. II. Overcoming the pitfalls of the saddle-point and semiclassical approximations
Wei Fang, Manish J. Thapa, Jeremy O. Richardson
We describe a path-integral molecular dynamics implementation of our recently developed golden-rule quantum transition-state theory (GR-QTST). The method is applied to compute the…
The quantum nature of hydrogen
Wei Fang, Ji Chen, Yexin Feng +2
Hydrogen is the most abundant element in the universe. It is also the lightest and as such the most quantum of the elements, in the sense that quantum tunnelling, quantum delocalis…