4 papers · 1 filter
Reactivity of Ambident Nucleophiles in Magnetic Fields: a Combined Conceptual DFT and Current-DFT Study
Bang C. Huynh, Meilani Wibowo-Teale, Andrew M. Wibowo-Teale +2
The influence of strong external magnetic fields (up to ) on the electronic structure and reactivity of ambident nucleophiles is investigated using the nitrite and thioc…
Symmetry-adapted generalised normal-ordered coupled-cluster theory for excited states
Nicholas Lee, David P. Tew, Bang C. Huynh
Ground and excited electronic states in highly symmetric systems typically possess high degrees of spatial degeneracy as a consequence of point-group symmetry. However, many curren…
Timing the Escape of a Caged Electron
Connor Fields, Aleksandra Foerster, Sadegh Ghaderzadeh +17
Charge transfer is fundamentally dependent on the overlap of the orbitals comprising the transport pathway. This has key implications for molecular, nanoscale, and quantum technolo…
Symmetry and reactivity of -systems in electric and magnetic fields: a perspective from conceptual DFT
Meilani Wibowo-Teale, Bang C. Huynh, Andrew M. Wibowo-Teale +2
[Abridged] The extension of conceptual DFT to include external fields in chemical systems is utilised to investigate the effects of strong magnetic fields on the electronic charge…