A parallel study was conducted of the inclusion of alkyl parabens (guests) in the host β-cyclodextrin (β-CD). 1H NMR data indicated an insertion of the guest phenyl ring into the β-CD cavity. The stoichiometry of each complex was 1:1, as determined by a continuous variation method that utilises the chemical shifts of the host protons. These chemical shifts were additionally used to determine the association constant yielding K values of 1631,

We investigate the vibrational properties of pentagonal and hexagonal single walled silicon nanotubes by using DFT and the frozen phonons method. The phononic band structure and the vibrational density of states are reported. The stability of each structure is discussed based on these results. We investigate the influence of isotopic substitutions upon the vibrational density of states for the two types of nanotubes. Finally, we show that the model

The geometrical properties and electronic structure of single DNA nucleosides (deoxyadenosine, deoxythymidine, deoxyguanosine, deoxycytidine) adsorbed on a metallic surface of Au(100) are determined using density functional theory computations. We investigate multiple adsorption geometries and the resulting molecule-surface interaction mechanisms. For adenosine, we found negligible differences between the binding energy in the two configurations

The adsorption of zwitterionic molecules on Si(111)-7×7 substrates has been probed by scanning tunneling microscopy and spectroscopy and studied via density-functional-theory calculations. Experimental results obtained at room and low temperatures revealed the reconstruction of Si(111)-7×7 half-cells with molecular constructs accommodating three zwitterions. A structural model for the inscription of the Si(111)-7×7 half-cell with zwitterionic