Bove D. (ed.) Computational Chemistry: Theories, Methods and Applications

Nova Science Pub Inc, 2014. 217 p.
This book begins with a discussion on the protein kinase targeting drug discovery and design. It continues with topics on computational chemistry
investigation of UV filters; using the network simulation method to study ionic transport processes in electrochemical cells; molecular simulation of electron beam nanofabrication; interpreting of chiral ordering of hybrid system of several AZO dyes; a general procedure for a priori calculation of
thermochemical properties of organic molecules and free radicals; strategies for design of new organic molecular rectifiers; and DFT studies.Protein Kinase-Targeting Drug Discovery and Design: Computational Chemistry As an Indispensable Tool
Computational Chemistry Investigation of UV Filters
Using the Network Simulation Method to Study Ionic Transport Processes in Electrochemical Cells
Molecular Simulation of Electron Beam Nanofabrication
Interpretation of Chiral Ordering of Hybrid System of Several AZO Dyes and Chiral Schiff Base Co(II) Complex Induced by Circularly Polarized Light
A General Procedure for a Priori Calculation of Thermochemical Properties of Organic Molecules and Free Radicals
Strategies for Design of New Organic Molecular Rectifiers: Chemical and Molecular-Simulation Perspectives
DFT Studies of 8П,6П-Electrocyclizations of Benzooctatetraenes and Benzodecapentaenes