All Stories

  1. ExROPPP: Fast, accurate, and spin-pure calculation of the electronically excited states of organic hydrocarbon radicals

    Article • The Journal of Chemical Physics, April 2024, American Institute of Physics

    Timothy Hele

  2. Singlet and triplet to doublet energy transfer: improving organic light-emitting diodes with radicals

    Article • Nature Communications, May 2022, Springer Science + Business Media

    Timothy Hele

  3. How to design molecules with specific colours and intensities

    Article • The Journal of Chemical Physics, May 2022, American Institute of Physics

    Timothy Hele

  4. Electronic energies from coupled fermionic “Zombie” states' imaginary time evolution

    Article • The Journal of Chemical Physics, May 2022, American Institute of Physics

    Timothy Hele

  5. Systematic improvement of molecular excited state calculations by inclusion of nuclear quantum motion: A mode-resolved picture and the effect of molecular size

    Article • The Journal of Chemical Physics, June 2021, American Institute of Physics

    Timothy Hele

  6. Efficient light-emitting diodes from organic radicals with doublet emission

    Article • Journal of Applied Physics, May 2021, American Institute of Physics

    Timothy Hele

  7. Intrinsic photogeneration of long-lived charges in a donor-orthogonal acceptor conjugated polymer

    Article • Chemical Science, January 2021, Royal Society of Chemistry

    Professor of Physics Franco Cacialli, Timothy Hele

  8. Switching between Coherent and Incoherent Singlet Fission via Solvent-Induced Symmetry Breaking

    Article • Journal of the American Chemical Society, October 2019, American Chemical Society (ACS)

    Timothy Hele

  9. Anticipating Acene-Based Chromophore Spectra with Molecular Orbital Arguments

    Article • The Journal of Physical Chemistry A, February 2019, American Chemical Society (ACS)

    Timothy Hele

  10. Efficient radical-based light-emitting diodes with doublet emission

    Article • Nature, November 2018, Springer Science + Business Media

    Timothy Hele

  11. Vibrationally Assisted Intersystem Crossing in Benchmark Thermally Activated Delayed Fluorescence Molecules

    Article • The Journal of Physical Chemistry Letters, June 2018, American Chemical Society (ACS)

    Timothy Hele

  12. A mapping variable ring polymer molecular dynamics study of condensed phase proton-coupled electron transfer

    Article • The Journal of Chemical Physics, December 2017, American Institute of Physics

    Timothy Hele

  13. Nonadiabatic semiclassical dynamics in the mixed quantum-classical initial value representation

    Article • The Journal of Chemical Physics, December 2017, American Institute of Physics

    Timothy Hele

  14. Tuning Singlet Fission in π-Bridge-π Chromophores

    Article • Journal of the American Chemical Society, September 2017, American Chemical Society (ACS)

    Timothy Hele

  15. Thermal quantum time-correlation functions from classical-like dynamics

    Article • Molecular Physics, April 2017, Taylor & Francis

    Timothy Hele

  16. An alternative derivation of ring-polymer molecular dynamics transition-state theory

    Article • The Journal of Chemical Physics, May 2016, American Institute of Physics

    Timothy Hele

  17. On the relation between thermostatted ring-polymer molecular dynamics and exact quantum dynamics

    Article • Molecular Physics, January 2016, Taylor & Francis

    Timothy Hele

  18. Application to large systems: general discussion

    Article • Faraday Discussions, January 2016, Royal Society of Chemistry

    Timothy Hele

  19. Competing quantum effects in the free energy profiles and diffusion rates of hydrogen and deuterium molecules through clathrate hydrates

    Article • Physical Chemistry Chemical Physics, January 2016, Royal Society of Chemistry

    Timothy Hele

  20. Deriving the exact nonadiabatic quantum propagator in the mapping variable representation

    Article • Faraday Discussions, January 2016, Royal Society of Chemistry

    Timothy Hele

  21. Fundamentals: general discussion

    Article • Faraday Discussions, January 2016, Royal Society of Chemistry

    Timothy Hele

  22. Non-adiabatic reactions: general discussion

    Article • Faraday Discussions, January 2016, Royal Society of Chemistry

    Timothy Hele

  23. Should thermostatted ring polymer molecular dynamics be used to calculate thermal reaction rates?

    Article • The Journal of Chemical Physics, August 2015, American Institute of Physics

    Timothy Hele

  24. Communication: Relation of centroid molecular dynamics and ring-polymer molecular dynamics to exact quantum dynamics

    Article • The Journal of Chemical Physics, May 2015, American Institute of Physics

    Timothy Hele

  25. Boltzmann-conserving classical dynamics in quantum time-correlation functions: “Matsubara dynamics”

    Article • The Journal of Chemical Physics, April 2015, American Institute of Physics

    Timothy Hele

  26. On the uniqueness of t → 0+ quantum transition-state theory

    Article • The Journal of Chemical Physics, August 2013, American Institute of Physics

    Timothy Hele

  27. Derivation of a true (t → 0+) quantum transition-state theory. II. Recovery of the exact quantum rate in the absence of recrossing

    Article • The Journal of Chemical Physics, August 2013, American Institute of Physics

    Timothy Hele

  28. Derivation of a true (t → 0+) quantum transition-state theory. I. Uniqueness and equivalence to ring-polymer molecular dynamics transition-state-theory

    Article • The Journal of Chemical Physics, February 2013, American Institute of Physics

    Timothy Hele