Density Functional Theory
Density Functional Theory (or DFT for short) is a potent methodology useful for calculating and understanding the molecular and electronic structure of atoms, molecules, clusters, and solids. Its use relies not only in the ability to calculate the molecular properties of the species of interest but...
Sábháilte in:
| Formáid: | Online |
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| Teanga: | Béarla |
| Foilsithe / Cruthaithe: |
IntechOpen
2023
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| Ábhair: | |
| Rochtain ar líne: | ONIX_20231201_9781789851687_1759 |
| Clibeanna: |
Níl clibeanna ann, Bí ar an gcéad duine le clib a chur leis an taifead seo!
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| _version_ | 1869514812157853696 |
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| collection | Directory of Open Access Books |
| description | Density Functional Theory (or DFT for short) is a potent methodology useful for calculating and understanding the molecular and electronic structure of atoms, molecules, clusters, and solids. Its use relies not only in the ability to calculate the molecular properties of the species of interest but also provides interesting concepts that allow a better comprehension of the chemical reactivity of the studied systems. This book represents an attempt to present examples on the utility of DFT for the understanding of the chemical reactivity through descriptors that constitute the basis of the so called Conceptual DFT (sometimes also named as Chemical Reactivity Theory) 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 and industrial interest. |
| format | Online |
| id | doab-20.500.12854ir-130650 |
| institution | Directory of Open Access Books |
| language | eng |
| publishDate | 2023 |
| publishDateRange | 2023 |
| publishDateSort | 2023 |
| publisher | IntechOpen |
| publisherStr | IntechOpen |
| record_format | ojs |
| spelling | doab-20.500.12854ir-1306502024-04-05T12:36:37Z Density Functional Theory Glossman-Mitnik, Daniel dft, catalysis, electrochemistry, semiconductor, electrocatalysis, oxides 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 (or DFT for short) is a potent methodology useful for calculating and understanding the molecular and electronic structure of atoms, molecules, clusters, and solids. Its use relies not only in the ability to calculate the molecular properties of the species of interest but also provides interesting concepts that allow a better comprehension of the chemical reactivity of the studied systems. This book represents an attempt to present examples on the utility of DFT for the understanding of the chemical reactivity through descriptors that constitute the basis of the so called Conceptual DFT (sometimes also named as Chemical Reactivity Theory) 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 and industrial interest. 2023-12-01T18:01:41Z 2023-12-01T18:01:41Z 2019 book ONIX_20231201_9781789851687_1759 9781789851687 9781789851670 9781838818364 https://directory.doabooks.org/handle/20.500.12854/130650 eng image/jpeg n/a https://www.intechopen.com/books/7553 https://mts.intechopen.com/storage/books/7553/authors_book/authors_book.pdf IntechOpen IntechOpen 10.5772/intechopen.76822 10.5772/intechopen.76822 78a36484-2c0c-47cb-ad67-2b9f5cd4a8f6 9781789851687 9781789851670 9781838818364 IntechOpen 166 open access |
| spellingShingle | dft, catalysis, electrochemistry, semiconductor, electrocatalysis, oxides 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 | dft, catalysis, electrochemistry, semiconductor, electrocatalysis, oxides 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 | dft, catalysis, electrochemistry, semiconductor, electrocatalysis, oxides 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_20231201_9781789851687_1759 |