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IN-MiVU |
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20240902164426.0 |
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| 020 ## - INTERNATIONAL STANDARD BOOK NUMBER |
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| International Standard Book Number |
9783110568196 |
| Terms of availability |
Eur 139 |
| Qualifying information |
(e-book) |
| 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 |
541.28 |
| Item number |
RAM/D |
| 245 00 - TITLE STATEMENT |
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| Title |
Density functional theory : |
| Remainder of title |
advances in applications / |
| Statement of responsibility, etc. |
edited by Ponnadurai Ramasami. |
| Medium |
{electronic resource] |
| 260 3# - PUBLICATION, DISTRIBUTION, ETC. |
|---|
| Place of publication, distribution, etc. |
Berlin ; |
| -- |
Boston : |
| Name of publisher, distributor, etc. |
De Gruyter, |
| Date of publication, distribution, etc. |
2019. |
| 300 ## - PHYSICAL DESCRIPTION |
|---|
| Extent |
e-book contains 233 pages : |
| Other physical details |
color illustrations ; |
| 504 ## - BIBLIOGRAPHY, ETC. NOTE |
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| Bibliography, etc. note |
Includes bibliographical references and index. |
| 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 XIII<br/>1. Optical properties of monolayer BeC under an external electric field: A DFT approach<br/><br/>Suman Chowdhury and Debnarayan Jana<br/>Licensed 1<br/>2. Theoretical investigation of the derivatives of favipiravir (T-705) as potential drugs for Ebola virus<br/><br/>Lydia Rhyman, Mahir Tursun, Hassan H. Abdallah, Yee Siew Choong, Cemal Parlak, Prashant Kharkar and Ponnadurai Ramasami<br/>Licensed 19<br/>3. Potential thermally activated delayed fluorescence properties of a series of 2,3-dicyanopyrazine based compounds<br/><br/>Ayşegül Gümüş and Selçuk Gümüş<br/>Licensed 33<br/>4. γ-Al2O3:Ce3+Cu2+ as a phosphor material; DFT+U and experimental approach<br/><br/>γ-Al2O3:Ce3+Cu2+ industrial applications in optical components<br/>Licensed 49<br/>5. A DFT perspective analysis of optical properties of defected germanene mono-layer<br/><br/>Namrata Dhar and Debnarayan Jana<br/>Licensed 65<br/>6. DFT studies on storage and adsorption capacities of gases on MOFs<br/><br/>Archa Gulati and Rita Kakkar<br/>Licensed 83<br/>7. Metastability of the boron-vacancy complex in silicon: Insights from hybrid functional calculations<br/><br/>Cecil N.M. Ouma and Walter E. Meyer<br/>Licensed 113<br/>8. Molecular structure and vibrational spectra of 2-(4-bromophenyl)-3-(4-hydroxyphenyl) 1,3-thiazolidin-4-one and its selenium analogue: Insights using HF and DFT methods<br/><br/>Helen P. Kavitha, Lydia Rhyman and Ponnadurai Ramasami<br/>Licensed 123<br/>9. Complexes between core-modified porphyrins ZnP(X)4 (X = P and S) and small semiconductor nanoparticle Zn6S6: are they possible?<br/><br/>Aleksey E. Kuznetsov<br/>Licensed 135<br/>10. DFT computations on vibrational spectra: Scaling procedures to improve the wavenumbers<br/><br/>M. Alcolea Palafox<br/>Licensed 147<br/>11. Substituent effects on linear and nonlinear optical properties of fluorescent (E)-2-(4-halophenyl)-7- arlstyrylimidazo[1,2-A] pyridine: spectroscopic and computational methods<br/><br/>Siddheshwar D. Jadhav, Ponnadurai Ramasami and Nagaiyan Sekar<br/>Licensed 193<br/>Index<br/><br/>Licensed 229 |
| 520 ## - SUMMARY, ETC. |
|---|
| Summary, etc. |
DFT methods are widely used in a broad range of disciplines to investigate many body systems. This book provides an overview on contemporary applications of the Density Functional Theory in various fields as computational chemistry, physics or engineering.<br/><br/>Providing a thorough overview on DFT applications.<br/>With contributions from the fields of computational chemistry, physics, engineering, etc. |
| 650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM |
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| Topical term or geographic name entry element |
Density functionals. |
| 650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM |
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| Topical term or geographic name entry element |
Mathematical physics. |
| 653 00 - INDEX TERM--UNCONTROLLED |
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| Uncontrolled term |
Theoretical and Quantum Chemistry |
| 653 00 - INDEX TERM--UNCONTROLLED |
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| Uncontrolled term |
Computational Chemistry and Molecular Modeling |
| 653 00 - INDEX TERM--UNCONTROLLED |
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| Uncontrolled term |
Chemistry |
| 700 1# - ADDED ENTRY--PERSONAL NAME |
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| Personal name |
Ramasami, Ponnadurai, |
| Relator term |
editor. |
| 856 40 - ELECTRONIC LOCATION AND ACCESS |
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| Materials specified |
https://www.degruyter.com/document/doi/10.1515/9783110568196/html#overview |
| Uniform Resource Identifier |
<a href="https://www.degruyter.com/document/doi/10.1515/9783110568196/html#overview">https://www.degruyter.com/document/doi/10.1515/9783110568196/html#overview</a> |
| Link text |
Click here |
| 942 ## - ADDED ENTRY ELEMENTS (KOHA) |
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| Source of classification or shelving scheme |
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| Koha item type |
E-Book |
