Computational chemistry methods :  applications /  [electronic resource] 
edited by Ponnadurai Ramasami. 
 - 1. 
 - Boston :  De Gruyter,  2020. 
 - e-book contains 181 pages 
<br/><br/><br/>Frontmatter<br/><br/>Publicly Available 	I<br/>Preface<br/><br/>Publicly Available 	V<br/>Contents<br/><br/>Publicly Available 	VII<br/>List of contributing authors<br/><br/>Publicly Available 	XI<br/>1 Investigation of the aromaticity of mono, di, tri and tetraazaphenanthrene derivatives<br/><br/>Erhan Öztürk, Zeynep Turhan İrak, Necdet Karakoyun, Ayşegül Gümüş and Selçuk Gümüş<br/>Licensed 	1<br/>2 Conformations and interactions comparison between R- and S-methadone in wild type CYP2B6, 2D6 and 3A4<br/><br/>Nik Nur Syazana Bt Nik Mohamed Kamal, Theam Soon Lim, Rusli Ismail and Yee Siew Choong<br/>Licensed 	13<br/>3 Phthalocyanines core-modified by P and S and their complexes with fullerene C60: DFT study<br/><br/>Aleksey E. Kuznetsov<br/>Licensed 	25<br/>4 Application of computational chemistry for adsorption studies on metal–organic frameworks used for carbon capture<br/><br/>A. Annam Renita and V. Sivasubramanian<br/>Licensed 	47<br/>5 Combined approach of homology modeling, molecular dynamics, and docking: computeraided drug discovery<br/><br/>Varun Chahal, Sonam Nirwan and Rita Kakkar<br/>Licensed 	63<br/>6 Computational prediction of toxicity of small organic molecules: state-of-the-art<br/><br/>Janvhi Machhar, Ansh Mittal, Surendra Agrawal, Anil M. Pethe and Prashant S. Kharkar<br/>Licensed 	89<br/>7 Effect of substituent on photostability and lightfastness of azo dye and their photodegradation mechanism – Mechanistic study using density functional theory<br/><br/>Virendra R. Mishra, Chaitannya W. Ghanavatkar, Vandana Kumari Shukla and Nagaiyan Sekar<br/>Licensed 	115<br/>8 2,4-Dimorpholino-4-yl-6-(4-nitrophenoxy)- [1,3,5]-triazine: Structural and spectroscopic study using experimental and DFT method<br/><br/>R. Kavipriya, Helen P. Kavitha, B. Karthikeyan, Jasmine P. Vennila, Lydia Rhyman and Ponnadurai Ramasami<br/>Licensed 	131<br/>9 Spectroscopic and DFT studies of 2,4-dichloro-N-phenethylbenzenesulfonamide<br/><br/>R. Kavipriya, Helen P. Kavitha, Jasmine P. Vennila, Lydia Rhyman and Ponnadurai Ramasami<br/>Licensed 	153<br/>Index<br/><br/>Licensed 	179 
<br/><br/> 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.<br/><br/>Reviews recent developments in Computational Chemistry<br/>Focus on applications 
<br/><br/><label>ISBN: </label>9783110631623  Eur 139 
<br/><br/><label>Standard No.: </label>https://doi.org/10.1515/9783110631623  DOI: 
<br/><br/><label>Subjects--Index Terms: </label>Artificial Intelligence Computational Chemistry and Molecular Modeling Chemistry Materials Science 
<br/><br/><label>Dewey Class. No.: </label>545  / RAM/C