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Myoglobin modulates the binding of diatomic molecules to its heme group via hydrogen-bonding and steric interactions with neighboring residues, and is an important benchmark for computational studies of biomolecules. We have performed calculations on the h ...
Two triphenyltin(IV) adducts of difunctional ligands, N-(n-pyridinyl) diphenylphosphinic amide (n = 2 and 4), have been synthesized and characterized by H-1, P-31, Sn-119 NMR and IR spectroscopy. The spectroscopic properties of the complexes were compared ...
A method of inducing hierarchically ordered porosity in metal chalcogenides using surface-treated nanocrystals and complementary architecture-directing agents has been developed. The resulting mesoporous materials are robust to thermal annealing and chem. ...
The mol. and electronic structures of aq. I3- and I- ions have been investigated through ab initio mol. dynamics (MD) simulations and photoelectron (PE) spectroscopy of the iodine 4d core levels. Against the background of the theor. simulations, data from ...
With regard to sustainability it is often referred to the “Hydrogen Economy” as an alternative to cover the energy needs by using hydrogen as a fuel source. The goal of this project is to study the production of hydrogen by using the formic acid decomposit ...
The growing use of focused lasers or electric sparks to generate cavitation bubbles raises concerns about the possible alteration of gas content during the initiation process and its effect on bubble dynamics. We provide experimental evidence that hydrogen ...
We computationally investigate organometal CH3NH3PbX3 and mixed halide CH3NH3PbI2X perovskites (X = Cl, Br, I), which are key materials for high efficiency solid-state solar cells. CH3NH3PbX3 perovskites exhibited the expected absorption blue shift along t ...
Studying solvation of a large molecule on an atomic level is challenging because of the transient character and inhomogeneity of hydrogen bonding in liquid water. We studied water clusters of a protonated macrocyclic decapeptide, gramicidin S, which were p ...
The possibility of modifying the intermolecular interactions of absorbed benzene-carboxylic acids from coordination to hydrogen bonding by changing their surface coverage is demonstrated through a combination of scanning tunnelling microscopy, X-ray photo- ...
A topological insulator is a state of quantum matter that, while being an insulator in the bulk, hosts topologically protected electronic states at the surface. These states open the opportunity to realize a number of new applications in spintronics and qu ...
