Density Functional Calculations
Density functional theory (DFT) ranks as the most widely used quantum mechanical method and plays an increasingly larger role in a number of disciplines such as chemistry, physics, material, biology, and pharmacy. DFT has long been used to complement experimental investigations, while now it is also...
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| Format: | Online |
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| Language: | English |
| Published: |
IntechOpen
2023
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| Online Access: | ONIX_20231201_9781789231335_1181 |
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| _version_ | 1869516009181806592 |
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| collection | Directory of Open Access Books |
| description | Density functional theory (DFT) ranks as the most widely used quantum mechanical method and plays an increasingly larger role in a number of disciplines such as chemistry, physics, material, biology, and pharmacy. DFT has long been used to complement experimental investigations, while now it is also regarded as an indispensable and powerful tool for researchers of different fields. This book is divided into five sections that include original chapters written by experts in their fields: "Method Development and Validation," "Spectra and Thermodynamics," "Catalysis and Mechanism," "Material and Molecular Design," and "Multidisciplinary Integration." I would like to express my sincere gratitude to all contributors and recommend this book to both beginners and experienced researchers. |
| format | Online |
| id | doab-20.500.12854ir-130072 |
| 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-1300722024-04-05T12:31:22Z Density Functional Calculations Yang, Gang density functional theory, conceptual dft, dft calculations, nanoparticles, spectroscopy, molecular modeling thema EDItEUR::P Mathematics and Science::PN Chemistry::PNR Physical chemistry::PNRP Quantum and theoretical chemistry Density functional theory (DFT) ranks as the most widely used quantum mechanical method and plays an increasingly larger role in a number of disciplines such as chemistry, physics, material, biology, and pharmacy. DFT has long been used to complement experimental investigations, while now it is also regarded as an indispensable and powerful tool for researchers of different fields. This book is divided into five sections that include original chapters written by experts in their fields: "Method Development and Validation," "Spectra and Thermodynamics," "Catalysis and Mechanism," "Material and Molecular Design," and "Multidisciplinary Integration." I would like to express my sincere gratitude to all contributors and recommend this book to both beginners and experienced researchers. 2023-12-01T16:44:02Z 2023-12-01T16:44:02Z 2018 book ONIX_20231201_9781789231335_1181 9781789231335 9781789231328 9781838813277 https://directory.doabooks.org/handle/20.500.12854/130072 eng image/jpeg n/a https://www.intechopen.com/books/6193 https://mts.intechopen.com/storage/books/6193/authors_book/authors_book.pdf IntechOpen IntechOpen 10.5772/intechopen.68548 10.5772/intechopen.68548 78a36484-2c0c-47cb-ad67-2b9f5cd4a8f6 9781789231335 9781789231328 9781838813277 IntechOpen 272 open access |
| spellingShingle | density functional theory, conceptual dft, dft calculations, nanoparticles, spectroscopy, molecular modeling thema EDItEUR::P Mathematics and Science::PN Chemistry::PNR Physical chemistry::PNRP Quantum and theoretical chemistry Density Functional Calculations |
| title | Density Functional Calculations |
| title_full | Density Functional Calculations |
| title_fullStr | Density Functional Calculations |
| title_full_unstemmed | Density Functional Calculations |
| title_short | Density Functional Calculations |
| title_sort | density functional calculations |
| topic | density functional theory, conceptual dft, dft calculations, nanoparticles, spectroscopy, molecular modeling thema EDItEUR::P Mathematics and Science::PN Chemistry::PNR Physical chemistry::PNRP Quantum and theoretical chemistry |
| topic_facet | density functional theory, conceptual dft, dft calculations, nanoparticles, spectroscopy, molecular modeling thema EDItEUR::P Mathematics and Science::PN Chemistry::PNR Physical chemistry::PNRP Quantum and theoretical chemistry |
| url | ONIX_20231201_9781789231335_1181 |