arXiv subjects

D. K. Andrea Phan Huu

Publications and source records attributed to D. K. Andrea Phan Huu.

4 recordsLinked to original sources

arXiv2026

EPR as a probe for the mechanisms of chirality-induced spin selectivity in photoinduced charge transfer

Several models for chirality-induced spin selectivity (CISS) in charge transfer have been proposed, but rarely compared directly with experiments. This step is essential for their validation and future progress of the field. Here we investigate a broad class of radical pair states associated with different microscopic models by computing the related electron-paramagnetic resonance spectra. This allows us to evidence peculiar signatures of different radical pair states, to study their experimental accessibility and identify conditions to verify proposed microscopic models.

cond-mat.mes-hall↗

arXiv2026

Vibrationally-mediated Dzyaloshinskii-Moriya interaction as the origin of Chirality-Induced Spin Selectivity in donor-acceptor molecules

Chirality-induced spin selectivity (CISS) was recently observed in photo-excited donor-chiral bridge-acceptor molecules, but a predictive theory able to explain available experiments is still lacking. Here we show that low-energy torsional modes modulating hopping and spin-orbit coupling give rise to a Dzyaloshinskii-Moriya interaction between the transferred electron and the one sitting on the donor, producing high spin polarization for perfectly realistic parameters. Our model introduces a low energy scale in the spin dynamics which explains the magnetic field dependence observed in EPR measurements and predicts a non-trivial temperature dependence, as demonstrated by numerical simulations. The present theory lays the foundations for future test-bed experiments and for the design of applications in spintronics and quantum technologies.

cond-mat.mes-hall↗

arXiv2020

Optical spectra in condensed phases: how the medium polarizability affects charge-transfer dyes

When designing molecular functional materials, the properties of the active specie, the dye, must be optimized fully accounting for environmental effects. Here we present an effective model to account for the spectroscopic effects of the medium electronic polarizability on the properties of charge-transfer dyes. Different classes of molecules are considered and the proposed antiadiabatic approach to solvation is contrasted with the adiabatic approach, currently adopted in all quantum chemical approaches to solvation. Transition frequencies and band-shapes are addressed, and the role of the medium polarizability on symmetry-breaking phenomena is also discussed.

physics.chem-ph↗

arXiv2020

Antiadiabatic View of Fast Environmental Effects on Optical Spectra

An antiadiabatic approach is proposed to model how the refractive index of the surrounding medium affects optical spectra of molecular systems in condensed phases. The approach solves some of the issues affecting current implementations of continuum solvation models and more generally of effective models where a classical description is adopted for the molecular environment.

cond-mat.mtrl-sci↗