International Journal of Molecular Sciences, Volume 4, Issue 5

From a series of 50 MK801 derivative molecules, a selected set of 44 compounds was submitted to a principal components analysis (PCA), a multiple regression analysis (MRA), and a neural network (NN). This study shows that the compounds' activity corr...

We have calculated self-consistent field (SCF) and second-order Møller-Plesset perturbation theory (MP2) for the dihaloethynes X–C≡C–X, X = F, Cl, Br and I. All calculations have been performed with carefully optimized, flexible basis sets of gaussia...

Absolute total single-electron-capture cross sections have been measured for lowenergy O2+ + N2 system in the collision energy range between 0.50 to 2.0 keV. These cross sections are found to be in the range of 0.67 to 2.08 x10-16 cm2. The measured t...

The practical realization of smart optical filters, i.e. devices which change their optical transmission in a suitable way to keep a working state for a general light sensitive element , can involve the use of conjugated molecules whose light absorpt...

We present microscopic calculations of the low energy deposition of small sodium clusters on NaCl surface. The substrate surface is taken as inert acting on the cluster through its interface potential. The time evolution of the cluster electronic sys...

Quantitative Structure-Activity Relationships based on molecular descriptors calculated with Correlation Weights of Local Graph Invariants were developed to model the toxicity of aliphatic compounds to the 50% population growth inhibition. The relati...