Charge separation processes in organic semiconductors play a pivotal role in diverse applications ranging from photovoltaics to photocatalysis. Understanding these mechanisms, particularly the role of hybrid charge-transfer (CT) states, is essential for ad ...
Perovskite-based solar cells are currently the most rapidly advancing photovoltaic technology but concerns about their long-term stability are still impeding full-scale commercialization. This thesis provides computational insights into some of the stabili ...
We investigate the magnetic structure and magnetoelectric(ME) effect in the high -field phase of the antiferromagnet LiFePO 4 above the critical field of 31 T. A neutron diffraction study in pulsed magnetic fields reveals the propagation vector to be q = 0 ...
Which phenomenon slows down the dynamics in supercooled liquids and turns them into glasses is a long-standing question of condensed matter. Most popular theories posit that as the temperature decreases, many events must occur in a coordinated fashion on a ...
The vast amount of computational studies on electrical conduction in solid-state electrolytes is not mirrored by comparable efforts addressing thermal conduction, which has been scarcely investigated despite its relevance to thermal management and (over)he ...
The magnet feeders are part of the critical systems of a fusion reactor since they represent the interface between the in-cryostat components at 4.5 K and the room-temperature cryogenic plant and power supply. The European DEMO tokamak foresees 16 toroidal ...
Precise control of multiple spin states on the atomic scale presents a promising avenue for designing and realizing magnetic switches. Despite substantial progress in recent decades, the challenge of achieving control over multiconfigurational reversible s ...
Entanglement forging based variational algorithms leverage the bipartition of quantum systems for addressing ground-state problems. The primary limitation of these approaches lies in the exponential summation required over the numerous potential basis stat ...
When two objects slide against each other, wear and friction occur at their interface. The accumulation of wear forms what is commonly referred to as a ``third-body''. Understanding third-body evolution has significant applications in industry, where contr ...
In order to cope with the decarbonization challenge faced by many countries, fusion is one of the few alternatives to fossil fuels for the production of electricity. Two devices invented in the middle of the previous century have emerged as the most promis ...
