This book reviews a variety of methods in computational chemistry and their applications in different fields of current research. Ab initio methods and regression analyses are discussed with special focus on their application to investigate chemical structures as for example dyes or drug compounds. Further topics are the use of computational methods in the modeling of spectroscopic data or to study reaction mechanisms.

• Preface
• Contents
• List of contributing authors
• 1 Investigation of the aromaticity of mono, di, tri and tetraazaphenanthrene derivatives
• 2 Conformations and interactions comparison between R- and S-methadone in wild type CYP2B6, 2D6 and 3A4
• 3 Phthalocyanines core-modified by P and S and their complexes with fullerene C60: DFT study
• 4 Application of computational chemistry for adsorption studies on metal–organic frameworks used for carbon capture
• 5 Combined approach of homology modeling, molecular dynamics, and docking: computeraided drug discovery
• 6 Computational prediction of toxicity of small organic molecules: state-of-the-art
• 7 Effect of substituent on photostability and lightfastness of azo dye and their photodegradation mechanism – Mechanistic study using density functional theory
• 8 2,4-Dimorpholino-4-yl-6-(4-nitrophenoxy)- [1,3,5]-triazine: Structural and spectroscopic study using experimental and DFT method
• 9 Spectroscopic and DFT studies of 2,4-dichloro-N-phenethylbenzenesulfonamide
• Index