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Hydrogen bonding in ionic liquids based on the 1-(2'-hydroxylethyl)-3-methylimidazolium cation (C(2)OHmim) and various anions (A) of differing H-bond acceptor strength, viz. hexafluorophosphate PF6, tetrafluoroborate BF4, bis-(trifluoro ...
Cation-pi interactions such as Lys(+)-Trp, are highly abundant structural motifs in proteins. Both, experimental and theoretical studies of small prototypical gas phase systems, H(+)Trp, H(+)Trp center dot(H2O)(n) and H+ Gly-Trp, indicate such an arrangeme ...
In this viewpoint we discuss the contributions from John S. Wilkes and Michael J. Zaworotko concerning the discovery of stable ionic liquids (ILs) and their accompanying structural studies (J. Chem. Soc., Chem. Commun., 1992, 965) and Robin D. Rogers and J ...
This thesis introduces modern computational approaches for quantifying and analyzing both intra- and intermolecular interactions. An original formalism to quantify intramolecular interactions ab initio is first introduced. Inspired from intermolecular Symm ...
The selective catalytic decomposition of formic acid into hydrogen and carbon dioxide has been achieved in water under mild conditions. For the first time, a ruthenium ion in combination with series of oligocationic, ammoniomethyl-substituted triarylphosph ...
First measurements of the self-dynamics of liquid water in the GPa range are reported. The GPa range has here become accessible through a new setup for the Paris-Edinburgh press specially conceived for quasielastic neutron scattering studies. A direct meas ...
Static and time-resolved X-ray absorption spectroscopy (XAS) is used to probe the solvent shell structure around iodide and iodine. In particular, we characterize the changes ob served upon electron abstraction of aqueous iodide, which reflects the transit ...
Lithiumborohydride (LiBH4) contains 18.5 wt % hydrogen and exhibits a structural phase transition (orthorhombic→ hexagonal) at 381 K, which is associated with a large increase in hydrogen and lithium mobility in the solid. Confining metal hydrides in a nan ...
In this laboratory study a multidiagnostic experimental approach including Fourier transform infrared (FTIR) absorption of 1 to 2 mu m thick polycrystalline ice films, residual gas mass spectrometry (MS) and total pressure measurement were employed. Both a ...
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 ...