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Anilines and phenols are structurally similar compound classes that both are susceptible to oxidation by excited state triplet sensitizers but undergo oxidation by different mechanisms. To gain an understanding of the factors that control the rate of oxida ...
The excitation wavelength dependent photodynamics of pyrrole are investigated by nonadiabatic trajectory-surface-hopping dynamics simulations based on time dependent density functional theory (TDDFT) and the algebraic diagrammatic construction method to th ...
Sunlight inactivates waterborne viruses via direct (absorption of sunlight by the virus) and indirect processes (adsorption of sunlight by external chromophores, which subsequently generate reactive species) processes. While the mechanisms underlying these ...
We consider dynamic random walks where the nearest neighbour jump rates are determined by an underlying supercritical contact process in equilibrium. This has previously been studied by den Hollander and dos Santos (arXiv: 1209.1511). We show the CLT for s ...
Tailoring the properties of correlated oxides is accomplished by chemical doping, pressure, temperature, or magnetic field. Photoexcitation is a valid alternative to reach out-of-equilibrium states otherwise inaccessible. Here, we quantitatively estimate t ...
The need for magnetic resonance imaging (MRI) contrast agents with improved relaxivity maintains the development of new Gd-III chelates as an intensive and demanding field of research. In this work, we introduce the new dimeric chelators bis{1,4,7,10-tetra ...
Homoleptic acetonitrile complexes [Nd(CH3CN)(9)]Al(OC(CF3)(3))(4), [Dy(CH3CN)(9)]Al(OC(CF3)(3))(4), and [Tm(CH3CN)(8)]Al(OC(CF3)(3))(4) have been studied in anhydrous acetonitrile by 14N and 1H NMR relaxation. Solvent-exchange rate constants ...
The modern web critically depends on aggregation of information from self-interested agents, for example opinion polls, product ratings, or crowdsourcing. We consider a setting where multiple objects (questions, products, tasks) are evaluated by a group of ...
The detection of molecules that can bind to active sites of protein targets and the measurement of their affinities is a promising application of NMR. Nowadays, the screening of drug candidates is routinely done by NMR in pharmaceutical industry. We have p ...
The study of the electronic band structure of solids is a central task in materials science. Indeed, knowing a material's band structure is key to an understanding of its macroscopic electronic properties. In recent years, a new class of materials has emer ...