16 citations · 29 across the 7 of their papers we have counts for
7 papers
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…
QSym: A Quantum Symbolic Symmetry Analysis Program for Electronic Structure
Bang C. Huynh, Meilani Wibowo-Teale, Andrew M. Wibowo-Teale
Symmetry provides a powerful machinery to classify, interpret, and understand quantum-mechanical theories and results. However, most contemporary quantum chemistry packages lack th…
On Symmetry and the Reality of Holomorphic Hartree--Fock Wavefunctions
Bang C. Huynh, Alex J. W. Thom
The coalescence and disappearance of Hartree--Fock (HF) solutions as the molecular structure varies have been a common source of criticism for the breakdown of the HF approximation…
Symmetry in Multiple Self-Consistent-Field Solutions of Transition-Metal Complexes
Bang C. Huynh, Alex J. W. Thom
We use a method based on metadynamics to locate multiple low-energy Unrestricted Hartree--Fock (UHF) self-consistent-field (SCF) solutions of two model octahedral and t…