Structural, Electronic, and Vibrational Properties of Amino-adamantane and Rimantadine Isomers

We performed a first principles total energy investigation on the structural, electronic, and vibrational propel ties of adamantane molecules, functionalized with amine and ethanamine groups. We computed the vibrational signatures of amantadine and rimanadine isomers with the functional groups bonded to clinic:ill carbon sites By comparing Out results with recent infrared and Raman spectroscopic data, we discuss the possible presence of different isomers in experimental samples.

Effects of Side-Chain and Electron Exchange Correlation on the Band Structure of Perylene Diimide Liquid Crystals: A Density Functional Study

The structural and electronic properties of perylene diimide liquid crystal PPEEB are studied using ab initio methods based on the density functional theory (I)FT). Using available experimental crystallographic data as a guide, we propose a detailed structural model for the packing of solid PPEEB. We find that due to the localized nature of the band edge wave function, theoretical approaches beyond the standard method, such as hybrid functional (PBE0), are required to correctly characterize the band structure of this material. Moreover, unlike previous assumptions, we observe the formation of hydrogen bonds between the side chains of different molecules, which leads to a dispersion of the energy levels. This result indicates that the side chains of the molecular crystal not only are responsible for its structural conformation but also can be used for tuning the electronic and optical properties of these materials.

Was the Stern-Gerlach Phenomenon Classically Described?

A criticism of a recent article published in this journal, claiming to have reached a classical description of the Stern-Gerlach phenomenon, is presented here. The author of the article, among other mistakes, wrongly writes the total energy of each silver atom and, moreover, presents a nonsensical equation, from which his results and the conclusion of his article are derived.

GLUON SATURATION AND THE TOTAL PROTON-AIR CROSS SECTION

In this work we propose a simple model for the total proton-air cross section, which is an improvement of the minijet model with the inclusion of a window in the p(T)-spectrum associated to the saturation physics. Our approach introduces a natural cutoff for the perturbative calculations which modifies the energy behavior of this component. The saturated component is calculated with a dipole model. The results are compared with experimental cross sections measured in cosmic ray experiments.