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The interactions and structural formation of polyelectrolytes in solution and environmental stimuli-responsive water-soluble polymers are subjects of intense academic research, development, and application. An increasing number of novel materials are being ...
NMR of paramagnetic systems in solution is hampered by relaxation enhancement (PRE). Here we present a method to access paramagnetic line widths in microcrystalline samples under magic angle spinning. We demonstrate that a CPMG technique may advantageously ...
Supramolecular NanoStamping (SuNS) is a newly developed stamping technique that enables the transfer of spatial together with chemical information from a master containing DNA features to a secondary substrate. Here we discuss the importance and implicatio ...
The inability to determine molecular structures from powdered samples is a key barrier to progress in many areas of molecular and materials science. We report an approach to structure determination that combines molecular modeling with experimental spin di ...
This thesis presents the first experimental results of a scanning tunneling microscopy (STM) and scanning tunneling spectroscopy (STS) investigation of rubrene at the supramolecular, molecular and submolecular level. Based on its semiconducting and fluores ...
We characterize the superionic phase transition and the lattice and electronic structures of the archetypal type-I superionic conductor alpha-AgI using extensive first-principles molecular dynamics calculations. We find that superionicity is signaled by a ...
We have extended the range of the high-pressure optical spectroscopy to the far-infrared region keeping the accuracy of ambient-pressure experiments. The developed method offers a powerful tool for the study of pressure-induced phase transitions and electr ...
The electronic structure of the selectivity filter of KcsA K(+) channel is investigated by density functional theory (DFT/BLYP) and QM/MM methods. The quantum part includes the selectivity filter, which is polarized by the electrostatic field of the enviro ...
L2,3 x-ray absorption spectra of aq. [RuII(bpy)3]2+ were recorded in its ground and excited states, 50 ps after short pulse laser excitation. Significant changes in both the XANES (x-ray Near-Edge Absorption Structure) and the EXAFS (Extended x-ray Absorpt ...
Planar tetracoordinate carbons (ptC's) can be stabilized by four-membered ring perimeters composed of four bare transition metal atoms. DFT analyses of the MOs, electronic structures, energies, and magnetic properties of these CM4 species (where M represen ...
