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...
में बचाया:
| अन्य लेखक: | |
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| स्वरूप: | इलेक्ट्रोनिक पुस्तक अध्याय |
| भाषा: | अंग्रेज़ी |
| प्रकाशित: |
IntechOpen
2019
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| विषय: | |
| ऑनलाइन पहुंच: | DOAB: download the publication DOAB: description of the publication |
| टैग: |
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| सारांश: | 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. |
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| भौतिक वर्णन: | 1 electronic resource (166 p.) |
| आईएसबीएन: | intechopen.76822 9781789851687 9781789851670 9781838818364 |
| अभिगमन: | Open Access |