Lichenes ab A. Yasuda in Japonia collecti. Continuatio I

Peristaltic Transport of Carreau-Yasuda Fluid in a Curved Channel with Slip Effects

The wide occurrence of peristaltic pumping should not be surprising at all since it results physiologically from neuro-muscular properties of any tubular smooth muscle. Of special concern here is to predict the rheological effects on the peristaltic motion in a curved channel. Attention is focused to develop and simulate a nonlinear mathematical model for Carreau-Yasuda fluid. The progressive w...

Ab initio crystal structure prediction - I. Rigid molecules

A new methodology for the prediction of molecular crystal structures using only the atomic connectivity of the molecule under consideration is presented. The approach is based on the global minimization of the lattice enthalpy of the crystal. The modeling of the electrostatic interactions is accomplished through a set of distributed charges that are optimally and automatically selected and posi...

Ab initio I-V characteristics of short C-20 chains

Ab initio study of 2,4-substituted azolidines. I. Tautomerism

Detailed investigation of the tautomerism of oxazolidines, thiazolidines and selenazolidines substituted at positions 2 and 4 by hydroxy and amino groups was carried out by calculations at HF and MP2 levels of theory and NMR spectroscopy. The relative stabilities of the tautomers of the heterocycles were calculated in gas phase and in solvents CHCl3 and DMSO utilizing the PCM method. The ab ini...

AB INITIO QUANTUM CHEMICAL STUDIES IN CTAB

Quaternary ammonium compounds (QACS) are employed both as disinfectants for manual processing lines and surfaces in the food industry, and in human medicine area. QACS also cause cell death by protein denaturation . One of the QAC is cetyl trimethyl ammonium bromide (CTAB) that appears to rapture the cell membrane. The primary site of action of CTAB has been suggested to be the lipid components...