Just Published: Vibrational Spectroscopy

A new issue of this journal has just been published. To see abstracts of the papers it contains (with links through to the full papers) click here:

Vibrational Spectroscopy

http://rss.sciencedirect.com/publication/science/5293

Selected papers from the latest issue:

1.

The IR temperature studies of phase transition of 4-aminopyridinium-hydrogen maleate-maleic acid. Isotopic effect and nonlinear optical properties   Original Research Article Available online 27 February 2013 J. Tarasiewicz, R. Jakubas, I. Majerz, J. Baran, A. Gągor, A. Miniewicz

2.

Theoretical and experimental study of montmorillonite intercalated with tetramethylammonium cation   Original Research Article Available online 27 February 2013 Eva Scholtzová, Daniel Tunega, Jana Madejová, Helena Pálková, Peter Komadel Highlights ► DFT method is used on the models of Na+(H2O)6- and TMA+- montmorillonite structure. ► The dispersion corrections are involving in the calculations. ► The hydrogen bonds analysis is done in these intercalates. ► The calculated vibrational spectra are compared with experimental ones. ► The individual vibrations in the overlapped bands are analyzed in details.

3.

IR spectroscopy of crystalline polymers from ab-initio calculations: Nylon 6,6   Original Research Article Available online 27 February 2013 Daria Galimberti, Claudio Quarti, Alberto Milani, Luigi Brambilla, Bartolomeo Civalleri, Chiara Castiglioni Highlights ► State-of-the art computational techniques in solid state chemistry are applied to polymer materials. ► The assignment of the IR bands of nylon 6,6 are revised based on DFT-D calculations. ► Crystallinity and regularity marker bands in the IR spectra of nylon 6,6 are identified. ► DFT calculations on the crystal are required for a correct interpretation of the vibrational spectra.