199 citations · 1k across the 35 of their papers we have counts for
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Predicting Spectroscopic Properties of Solvated Nile Red with Automated Workflows for Machine Learned Interatomic Potentials
Jacob Eller, Nicholas D. M. Hine
Machine Learned Interatomic Potentials (MLIPs) offer a powerful combination of abilities for accelerating theoretical spectroscopy calculations utilising both ensemble sampling and…
Multi-dimensional Tensor Network Simulation of Open Quantum Dynamics in Singlet Fission
Florian A. Y. N. Schröder, David H. P. Turban, Andrew J. Musser +2
We develop a powerful tree tensor network states method that is capable of simulating exciton-phonon quantum dynamics of larger molecular complexes and open quantum systems with mu…
Supercell convergence of charge-transfer energies in pentacene molecular crystals from constrained DFT
David H. P. Turban, Gilberto Teobaldi, David D. O'Regan +1
Singlet fission (SF) is a multi-exciton generation process that could be harnessed to improve the efficiency of photovoltaic devices. Experimentally, systems derived from the penta…
Electrostatic considerations affecting the calculated HOMO-LUMO gap in protein molecules
Greg Lever, Daniel J Cole, Nicholas D M Hine +2
A detailed study of energy differences between the highest occupied and lowest unoccupied molecular orbitals (HOMO-LUMO gaps) in protein systems and water clusters is presented. Re…