144 citations · 362 across the 7 of their papers we have counts for
11 papers
Inverse molecular design from first principles: tailoring organic chromophore spectra for optoelectronic applications
James David Green, Eric Gabriel Fuemmeler, Timothy J. H. Hele
The discovery of molecules with tailored optoelectronic properties such as specific frequency and intensity of absorption or emission is a major challenge in creating next-generati…
Electronic energies from coupled fermionic 'Zombie' states imaginary time evolution
Oliver A. Bramley, Timothy J. H. Hele, Dmitrii V. Shalashilin
Zombie States are a recently introduced formalism to describe coupled coherent Fermionic states which address the Fermionic sign problem in a computationally tractable manner. Prev…
Singlet and triplet to doublet energy transfer: improving organic light-emitting diodes with radicals
Emrys W. Evans, Alexander J. Gillett, Qinying Gu +5
Organic light-emitting diodes (OLEDs) must be engineered to circumvent the efficiency limit imposed by the 3:1 ratio of triplet to singlet exciton formation following electron-hole…
Systematic improvement of molecular excited state calculations by inclusion of nuclear quantum motion: a mode-resolved picture and the effect of molecular size
Timothy J. H. Hele, Bartomeu Monserrat, Antonios M. Alvertis
The energies of molecular excited states arise as solutions to the electronic Schrödinger equation and are often compared to experiment. At the same time, nuclear quantum motion is…
Environmental Control of Triplet Emission in Donor-Bridge-Acceptor Organometallics
Jiale Feng, Lupeng Yang, Alexander S. Romanov +9
Carbene-metal-amides (CMAs) are a promising family of donor-bridge-acceptor molecular charge-transfer emitters for organic light-emitting diodes (OLEDs). Here a universal approach…
Anticipating acene-based chromophore spectra with molecular orbital arguments
Timothy J. H. Hele, Eric G. Fuemmeler, Samuel N. Sanders +4
Recent synthetic studies on the organic molecules tetracene and pentacene have found certain dimers and oligomers to exhibit an intense absorption in the visible region of the spec…