Central Library , Vidyasagar University

Your cart is empty.

Online Public Access Catalogue (OPAC)
Central Library - Vidyasagar University

“Education does not only mean learning, reading, writing, and arithmetic,

it should provide a comprehensive knowledge”

-Ishwarchandra Vidyasagar


Normal view MARC view ISBD view

Computational chemistry methods : applications / edited by Ponnadurai Ramasami. [electronic resource]

Contributor(s): Ramasami, Ponnadurai [editor.].
Material type: TextTextPublisher: Boston : De Gruyter, 2020Edition: 1.Description: e-book contains 181 pages.ISBN: 9783110631623.Subject(s): Artificial Intelligence | Computational Chemistry and Molecular Modeling | Chemistry | Materials ScienceDDC classification: 545 Online resources: https://www.degruyter.com/document/doi/10.1515/9783110631623/html#overview Click here
Contents:
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
Summary: 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
Tags from this library: No tags from this library for this title. Log in to add tags.
    average rating: 0.0 (0 votes)
Item type Current location Collection Call number Status Date due Barcode
E-Book E-Book WWW
Non-fiction 545 RAM/C (Browse shelf) Available EB902


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

There are no comments for this item.

Log in to your account to post a comment.

Powered by Koha