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Although important for atmospheric processes and gas-phase catalysis, very little is known about the hydration state of ions in the vapor phase. Here we study the evaporation energetics and kinetics of a chloride ion from liquid water by molecular dynamics ...
Using classical molecular dynamics simulations, we investigate the dielectric properties at interfaces of water with graphene, graphite, hexane, and water vapor. For graphite, we compare metallic and nonmetallic versions. At the vapor-liquid water and hexa ...
The chemistry of divalent lanthanides has generated increasing interest in the past years due to their redox properties and unique reaction pathways. Notably, molecular complexes of low-valent lanthanides have been shown to be suitable one-electron reducta ...
The modeling of non-covalent interactions, solvation effects, and chemical reactions in complex molecular environment is a challenging task. Current state-of-the-art approaches often rely on static computations using implicit solvent models and harmonic ap ...
Clean energy is highly needed at this time when the energy requirements are rapidly increasing. The observed increasing energy requirement are largely due to continued industrialization and global population explosion. The current means of energy source is ...
Knudsen flow experiments and its interpretation in terms of adsorption/desorption kinetics as well as quantitative uptake on substrates of interest is presented together with the description of critical design parameters of the Knudsen Flow Reactor (KFR). ...
Examples for applications of nitrous oxide in organic synthesis remain rare up until today. First mayor contributions of our group were published in 2012, when nitrous oxide was successfully captured by N-heterocyclic carbenes. Subsequent studies investiga ...
The dissolution kinetics of silica-containing minerals in aggregates influences strongly the process of ASR in concrete. In this paper, the effect of different ions on the dissolution rates of SiO2 (amorphous and quartz) and feldspars at high pH values was ...
Mn-Ce/AC catalysts for low-temperature NH3-SCR of NOx were deliberately loaded with various potassium salts (KCl, KNO3, and K2SO4) to investigate the influence of the counter-ions on the poisoning impact. Whereas K salts poisoning had only marginal impact ...
Here, we present new cryogenic infrared spectra of the (Imidazole) H-n(+) (n=1,2,3) ions. The data was obtained using helium tagging infrared predissociation spectroscopy. The new results were compared with the data obtained by Gerardi et al. (Chem. Phys. ...