Quantum chemical interpretation of oxidation number with ab initio molecular orbital wave functions.

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...

Generalized Hybrid Orbital (GHO) Method for Combining Ab Initio Hartree-Fock Wave Functions with Molecular Mechanics

The generalized hybrid orbital (GHO) method provides a way to combine quantum mechanical (QM) and molecular mechanical (MM) calculations on a single molecular system or supramolecular assembly by providing an electrostatically stable connection between the QM portion and the MM portion. The GHO method has previously been developed for semiempirical molecular orbital calculations, on the basis o...

Ab initio molecular orbital theory

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...

The Projector Augmented Wave Method: ab-initio molecular dynamics with full wave functions

A brief introduction to the projector augmented wave method is given and recent developments are reviewed. The projector augmented wave method is an all-electron method for efficient ab-initio molecular dynamics simulations with full wave functions. It extends and combines the traditions of existing augmented wave methods and the pseudopotential approach. Without sacrificing efficiency, the PAW...