MARC details
| 000 -LEADER |
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| fixed length control field |
01752nam a2200277Ia 4500 |
| 000 - LEADER |
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| fixed length control field |
02295naaa 00349uu |
| 001 - CONTROL NUMBER |
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| control field |
https://directory.doabooks.org/handle/20.500.12854/67846 |
| 005 - DATE AND TIME OF LATEST TRANSACTION |
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| control field |
20211222134650.0 |
| 008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION |
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| fixed length control field |
211013s9999 xx 000 0 und d |
| 020 ## - INTERNATIONAL STANDARD BOOK NUMBER |
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| International Standard Book Number |
9781838810832 |
| 024 ## - OTHER STANDARD IDENTIFIER |
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| Standard number or code |
10.5772/intechopen.78820 |
| 042 ## - AUTHENTICATION CODE |
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| Authentication code |
dc |
| 100 1# - MAIN ENTRY--PERSONAL NAME |
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| Personal name |
Ricardo De Lazaro, Sergio |
| 245 #0 - TITLE STATEMENT |
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| Title |
Density Functional Theory Calculations |
| 260 ## - PUBLICATION, DISTRIBUTION, ETC. |
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| Name of publisher, distributor, etc. |
IntechOpen |
| Date of publication, distribution, etc. |
2021 |
| 300 ## - PHYSICAL DESCRIPTION |
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| Extent |
1 electronic resource (118 p.) |
| 506 ## - RESTRICTIONS ON ACCESS NOTE |
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| Terms governing access |
Open Access |
| 520 ## - SUMMARY, ETC. |
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| Summary, etc. |
This book is a contribution to the fast and broad Density Functional Theory (DFT) applications of the last few years. Since 2000, the DFT has grown exponentially in several computational areas because of its versatility and reliability to calculate energy from electronic density. The fast DFT's calculations show how scientists develop more codes focused to simulate molecular and material properties reaching better conclusions than with previous theories. More powerful computers and lower computational costs have certainly assisted the increased growth of interest in this theory. Each chapter presents a specific subject contributing to a vision of the great potential of the quantum/DFT simulations in high pressure, chemical reactivity, ionic liquid, chemoinformatic, molecular docking, and non-equilibrium state. |
| 540 ## - TERMS GOVERNING USE AND REPRODUCTION NOTE |
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| Terms governing use and reproduction |
Creative Commons |
| 653 ## - INDEX TERM--UNCONTROLLED |
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| Uncontrolled term |
Condensed matter physics (liquid state & solid state physics) |
| 700 1# - ADDED ENTRY--PERSONAL NAME |
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| Personal name |
Henrique Da Silveira Lacerda, Luis |
| 856 ## - ELECTRONIC LOCATION AND ACCESS |
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| Uniform Resource Identifier |
<a href="https://directory.doabooks.org/handle/20.500.12854/67846">https://directory.doabooks.org/handle/20.500.12854/67846</a> |
| 856 ## - ELECTRONIC LOCATION AND ACCESS |
|---|
| Uniform Resource Identifier |
<a href="https://mts.intechopen.com/storage/books/8447/authors_book/authors_book.pdf">https://mts.intechopen.com/storage/books/8447/authors_book/authors_book.pdf</a> |
| 856 ## - ELECTRONIC LOCATION AND ACCESS |
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| Uniform Resource Identifier |
<a href="www.oapen.org">www.oapen.org</a> |
| 942 ## - ADDED ENTRY ELEMENTS (KOHA) |
|---|
| Koha item type |
E-Book |
