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We investigate the interaction of Ti atoms with thin films made of 3,4,9,10 perylenetetracarboxylic dianhydride (PTCDA) molecules by means of self-consistent electronic structure calculations within a generalized gradient approximated density-functional th ...
By analogy to heteronuclear systems, coherence can be transferred adiabatically in the rotating frame between two selected spins I and S belonging to a homonuclear network of scalar-coupled spins. In contrast to cross polarization with const. radiofrequenc ...
Photoemission spectromicroscopy was used to investigate the electronic structure of TiO2 anatase single crystals and polycrystalline thin films. The stoichiometry and the degree of oxidation of as-grown crystals, as-deposited films, as well as of thermally ...
Exptl. evidence is presented for the process of MO Rydbergization postulated by Mulliken, whereby an antibonding orbital continuously changes its character from predominantly Rydberg to predominantly valence on its way to dissocn. By matrix-isolation spect ...
2H-MoS2 is a semiconductor with a hexagonal layered structure. Each Mo atom is prismatically coordinated by six S atoms. Our in situ X-ray diffraction results indicate that, upon intercalation, the MoS2 host lattice undergoes a first order phase transition ...
An interactive computer graphics equipment is used as an output device for representing the results of quantum chemical calculations. The advantages of such displays are illustrated by the description of several applications: (i) interactive visualization ...
The reaction I2M + hn -> I2(B) + M (M = H, N, O, I) was studied following excitation of the I2M cluster above its B state dissocn. limit. Dispersion of the I fluorescence allows for the detn. of the relative populations of a no. of the vibrational levels v ...
At -20 degrees C, SO2 undergoes homocheletropic addition with 7,7-dimethyl[2.2.1]hericene (18) to give (1R,5S)-6,10-dimethylidene-8-isopropylidene-3-thiatetracyclo[5.2.1.0(1,5 ).0(5,9)]decane 3,3-dioxide (21). This 3,3-dioxide (21). This sulfolane Is isome ...
Very recently, highly efficient biomimetic models of the mononuclear copper enzyme galactose oxidase were synthesized which are able to reproduce the structural, spectroscopic, and functional properties of the native system exceptionally well. We have char ...