Svemir Rudic

Abstract The vibrational thermal conductivity of polymer semiconductors is critical to the performance of organic electronic devices, yet its underlying mechanisms remain elusive. This work presents a two-channel model to elucidate the vibrational heat transport in semiconducting polymers with extended side chains. We reveal a striking splitting of vibrational modes along the polymer chain, driven by the substantial difference in force constants between the backbone and side chains.

Predicting neutron experiments from first principles: A workflow powered by machine learning Machine learning has emerged as a powerful tool in materials discovery, enabling the rapid design of novel materials with tailored properties for countless applications, including in the context of energy and sustainability. To ensure the reliability of these methods, however, rigorous validation against experimental data is essential.

Abstract Capture of trace benzene is an important and challenging task. Metal–organic framework materials are promising sorbents for a variety of gases, but their limited capacity towards benzene at low concentration remains unresolved. Here we report the adsorption of trace benzene by decorating a structural defect in MIL-125-defect with single-atom metal centres to afford MIL-125-X (X = Mn, Fe, Co, Ni, Cu, Zn; MIL-125, Ti8O8(OH)4(BDC)6 where H2BDC is 1,4-benzenedicarboxylic acid).