Density Functional Theory
Density Functional Theory (DFT) is a powerful technique for calculating and comprehending the molecular and electrical structure of atoms, molecules, clusters, and solids. Its use is based not only on the capacity to calculate the molecular characteristics of the species of interest but also on the...
Wedi'i Gadw mewn:
| Fformat: | Online |
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| Iaith: | Saesneg |
| Cyhoeddwyd: |
IntechOpen
2022
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| Pynciau: | |
| Mynediad Ar-lein: | ONIX_20220727_9781839698460_194 |
| Tagiau: |
Dim Tagiau, Byddwch y cyntaf i dagio'r cofnod hwn!
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| _version_ | 1869526359549673472 |
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| collection | Directory of Open Access Books |
| description | Density Functional Theory (DFT) is a powerful technique for calculating and comprehending the molecular and electrical structure of atoms, molecules, clusters, and solids. Its use is based not only on the capacity to calculate the molecular characteristics of the species of interest but also on the provision of interesting concepts that aid in a better understanding of the chemical reactivity of the systems under study. This book presents examples of recent advances, new perspectives, and applications of DFT for the understanding of chemical reactivity through descriptors forming the basis of Conceptual DFT as well as the application of the theory and its related computational procedures in the determination of the molecular properties of different systems of academic, social, and industrial interest. |
| format | Online |
| id | doab-20.500.12854ir-90298 |
| institution | Directory of Open Access Books |
| language | eng |
| publishDate | 2022 |
| publishDateRange | 2022 |
| publishDateSort | 2022 |
| publisher | IntechOpen |
| publisherStr | IntechOpen |
| record_format | ojs |
| spelling | doab-20.500.12854ir-902982024-04-05T12:31:25Z Density Functional Theory Glossman-Mitnik, Daniel Condensed matter physics (liquid state & solid state physics) thema EDItEUR::P Mathematics and Science::PH Physics::PHF Materials / States of matter::PHFC Condensed matter physics (liquid state and solid state physics) Density Functional Theory (DFT) is a powerful technique for calculating and comprehending the molecular and electrical structure of atoms, molecules, clusters, and solids. Its use is based not only on the capacity to calculate the molecular characteristics of the species of interest but also on the provision of interesting concepts that aid in a better understanding of the chemical reactivity of the systems under study. This book presents examples of recent advances, new perspectives, and applications of DFT for the understanding of chemical reactivity through descriptors forming the basis of Conceptual DFT as well as the application of the theory and its related computational procedures in the determination of the molecular properties of different systems of academic, social, and industrial interest. 2022-07-27T08:18:47Z 2022-07-27T08:18:47Z 2022 book ONIX_20220727_9781839698460_194 9781839698460 9781839698453 9781839698477 https://directory.doabooks.org/handle/20.500.12854/90298 eng image/jpeg n/a https://www.intechopen.com/books/11001 https://mts.intechopen.com/storage/books/11001/authors_book/authors_book.pdf IntechOpen IntechOpen 10.5772/intechopen.95698 10.5772/intechopen.95698 78a36484-2c0c-47cb-ad67-2b9f5cd4a8f6 9781839698460 9781839698453 9781839698477 IntechOpen 330 open access |
| spellingShingle | Condensed matter physics (liquid state & solid state physics) thema EDItEUR::P Mathematics and Science::PH Physics::PHF Materials / States of matter::PHFC Condensed matter physics (liquid state and solid state physics) Density Functional Theory |
| title | Density Functional Theory |
| title_full | Density Functional Theory |
| title_fullStr | Density Functional Theory |
| title_full_unstemmed | Density Functional Theory |
| title_short | Density Functional Theory |
| title_sort | density functional theory |
| topic | Condensed matter physics (liquid state & solid state physics) thema EDItEUR::P Mathematics and Science::PH Physics::PHF Materials / States of matter::PHFC Condensed matter physics (liquid state and solid state physics) |
| topic_facet | Condensed matter physics (liquid state & solid state physics) thema EDItEUR::P Mathematics and Science::PH Physics::PHF Materials / States of matter::PHFC Condensed matter physics (liquid state and solid state physics) |
| url | ONIX_20220727_9781839698460_194 |