My research focuses on multiscale modeling of organic semiconductors and donor–acceptor systems
using DFT, molecular dynamics, and kinetic Monte Carlo to investigate morphology, electronic
coupling, and charge transport.
CISS Effect (VASP, QE):
I investigate chiral-induced spin selectivity (CISS) in metal–organic and chiral complexes using first-
principles simulations with VASP and Quantum ESPRESSO, focusing on spin-dependent transport and
spin–orbit coupling effects.
Selected Publications
Tuning short contacts between polymer chains to enhance charge transport in amorphous donor–acceptor polymers. Dilmurat R, Lemaur V, Olivier Y, Gali SM, Beljonne D. The Journal of Physical Chemistry C. 2022 Feb 2;126(6):3118-26.
Comprehensive modelling study of singlet exciton diffusion in donor–acceptor dyads: When small changes in chemical structure matter. Londi G, Dilmurat R, D’avino G, Lemaur V, Olivier Y, Beljonne D. Physical Chemistry Chemical Physics. 2019;21(45):25023-34.
The role of charge recombination to triplet excitons in organic solar cells. Gillett AJ, Privitera A, Dilmurat R, Karki A, Qian D, Pershin A, Londi G, Myers WK, Lee J, Yuan J, Ko SJ. Nature. 2021 Sep 30;597(7878):666-71.
Thermally activated intra-chain charge transport in high charge-carrier mobility copolymers. Dilmurat R, Prodhan S, Wang L, Beljonne D. The Journal of Chemical Physics. 2022 Feb 28;156(8).
Education
M.S, Physics, CY Cergy Paris University, Paris, France, 2017
Ph.D., Chemistry, Mons University, Mons, Belgium, 2021
Professional Profile
2017-2021 PhD and Postdoc at Laboratory for Chemistry of Novel Materials, Universit de Mons,
