Velimir Meded

TL;DR: The TLM describes the pair of hybridizing highest occupied molecular orbital (HOMO) states on the phenyl rings and illustrates that the pi-pi coupling dominates the transport under "off-resonance" conditions where the HOMO levels are well separated from the Femi energy.

TL;DR: In this paper, the authors investigated changes in crystal and electronic structure of NCM811 (80% Ni) cathode materials at high states of charge by a combination of operando X-ray diffraction (XRD), operando hard Xray absorption spectroscopy (hXAS), ex situ soft x-ray absorption spectrum analyzer (sXAS) and density functional theory (DFT) calculations and correlate the results with data from galvanostatic cycling in coin cells.

TL;DR: D density functional theory is used to perform theoretical investigations of the electronic properties of a freestanding one-dimensional organometallic vanadium-benzene wire, finding that the half-metallic behavior is conserved up to 12% longitudinal elongation of the wire.

TL;DR: In this paper, the authors report on theoretical and experimental work involving a particular molecular switch, an [FeII(L)2]2+ complex, that utilizes a spin transition (crossover) and demonstrate that within a single molecule this transition can be triggered by charging the ligands.

TL;DR: It is foreseen that photoswitchable proton-conducting materials may find its application in advanced, remote-controllable chemical sensors, and a variety of devices based on the conductivity of protons or other charged molecules, which can be interfaced with biological systems.