Frontmatter

Publicly Available I
Preface

Publicly Available V
Contents

Publicly Available VII
List of contributing authors

Publicly Available XI
1 Investigation of the aromaticity of mono, di, tri and tetraazaphenanthrene derivatives

Erhan Öztürk, Zeynep Turhan İrak, Necdet Karakoyun, Ayşegül Gümüş and Selçuk Gümüş
Licensed 1
2 Conformations and interactions comparison between R- and S-methadone in wild type CYP2B6, 2D6 and 3A4

Nik Nur Syazana Bt Nik Mohamed Kamal, Theam Soon Lim, Rusli Ismail and Yee Siew Choong
Licensed 13
3 Phthalocyanines core-modified by P and S and their complexes with fullerene C60: DFT study

Aleksey E. Kuznetsov
Licensed 25
4 Application of computational chemistry for adsorption studies on metal–organic frameworks used for carbon capture

A. Annam Renita and V. Sivasubramanian
Licensed 47
5 Combined approach of homology modeling, molecular dynamics, and docking: computeraided drug discovery

Varun Chahal, Sonam Nirwan and Rita Kakkar
Licensed 63
6 Computational prediction of toxicity of small organic molecules: state-of-the-art

Janvhi Machhar, Ansh Mittal, Surendra Agrawal, Anil M. Pethe and Prashant S. Kharkar
Licensed 89
7 Effect of substituent on photostability and lightfastness of azo dye and their photodegradation mechanism – Mechanistic study using density functional theory

Virendra R. Mishra, Chaitannya W. Ghanavatkar, Vandana Kumari Shukla and Nagaiyan Sekar
Licensed 115
8 2,4-Dimorpholino-4-yl-6-(4-nitrophenoxy)- [1,3,5]-triazine: Structural and spectroscopic study using experimental and DFT method

R. Kavipriya, Helen P. Kavitha, B. Karthikeyan, Jasmine P. Vennila, Lydia Rhyman and Ponnadurai Ramasami
Licensed 131
9 Spectroscopic and DFT studies of 2,4-dichloro-N-phenethylbenzenesulfonamide

R. Kavipriya, Helen P. Kavitha, Jasmine P. Vennila, Lydia Rhyman and Ponnadurai Ramasami
Licensed 153
Index

Licensed 179

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.

Reviews recent developments in Computational Chemistry
Focus on applications