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| 003 - CONTROL NUMBER IDENTIFIER |
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IN-MiVU |
| 005 - DATE AND TIME OF LATEST TRANSACTION |
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20240902122934.0 |
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240902s2020 mau go 000 0 eng d |
| 020 ## - INTERNATIONAL STANDARD BOOK NUMBER |
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| International Standard Book Number |
9783110631623 |
| Terms of availability |
Eur 139 |
| Qualifying information |
(e-book) |
| 024 7# - OTHER STANDARD IDENTIFIER |
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| Source of number or code |
DOI: |
| Standard number or code |
https://doi.org/10.1515/9783110631623 |
| 040 ## - CATALOGING SOURCE |
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| Language of cataloging |
eng |
| Transcribing agency |
IN-MiVU |
| 082 04 - DEWEY DECIMAL CLASSIFICATION NUMBER |
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| Edition number |
21 |
| Classification number |
545 |
| Item number |
RAM/C |
| 245 00 - TITLE STATEMENT |
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| Title |
Computational chemistry methods : |
| Remainder of title |
applications / |
| Statement of responsibility, etc. |
edited by Ponnadurai Ramasami. |
| Medium |
[electronic resource] |
| 250 ## - EDITION STATEMENT |
|---|
| Edition statement |
1. |
| 260 3# - PUBLICATION, DISTRIBUTION, ETC. |
|---|
| Place of publication, distribution, etc. |
Boston : |
| Name of publisher, distributor, etc. |
De Gruyter, |
| Date of publication, distribution, etc. |
2020. |
| 300 ## - PHYSICAL DESCRIPTION |
|---|
| Extent |
e-book contains 181 pages |
| 505 0# - FORMATTED CONTENTS NOTE |
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| Formatted contents note |
<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 |
| 520 ## - SUMMARY, ETC. |
|---|
| Summary, etc. |
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 |
| 653 00 - INDEX TERM--UNCONTROLLED |
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| Uncontrolled term |
Artificial Intelligence |
| 653 00 - INDEX TERM--UNCONTROLLED |
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| Uncontrolled term |
Computational Chemistry and Molecular Modeling |
| 653 00 - INDEX TERM--UNCONTROLLED |
|---|
| Uncontrolled term |
Chemistry |
| 653 00 - INDEX TERM--UNCONTROLLED |
|---|
| Uncontrolled term |
Materials Science |
| 700 1# - ADDED ENTRY--PERSONAL NAME |
|---|
| Personal name |
Ramasami, Ponnadurai, |
| Relator term |
editor. |
| 856 40 - ELECTRONIC LOCATION AND ACCESS |
|---|
| Materials specified |
https://www.degruyter.com/document/doi/10.1515/9783110631623/html#overview |
| Uniform Resource Identifier |
<a href="https://www.degruyter.com/document/doi/10.1515/9783110631623/html#overview">https://www.degruyter.com/document/doi/10.1515/9783110631623/html#overview</a> |
| Link text |
Click here |
| 942 ## - ADDED ENTRY ELEMENTS (KOHA) |
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| Source of classification or shelving scheme |
|
| Koha item type |
E-Book |
