TY - BOOK AU - Ramasami,Ponnadurai TI - Computational chemistry methods: applications SN - 9783110631623 U1 - 545 21 PY - 2020/// CY - Boston PB - De Gruyter KW - Artificial Intelligence KW - Computational Chemistry and Molecular Modeling KW - Chemistry KW - Materials Science N1 - 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 N2 - 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 UR - https://www.degruyter.com/document/doi/10.1515/9783110631623/html#overview ER -