The Application of Quantum Mechanics in Reactivity of Molecules
Over recent decades, the increase in computational resources, coupled with the popularity of competitive quantum mechanics alternatives (particularly DFT), has promoted the widespread penetration of quantum mechanics calculations into a variety of fields targeting the reactivity of molecules. This b...
שמור ב:
| פורמט: | Online |
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| שפה: | אנגלית |
| יצא לאור: |
MDPI - Multidisciplinary Digital Publishing Institute
2021
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| נושאים: | |
| גישה מקוונת: | ONIX_20210501_9783036506586_250 |
| תגים: |
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| _version_ | 1869515678344544256 |
|---|---|
| collection | Directory of Open Access Books |
| description | Over recent decades, the increase in computational resources, coupled with the popularity of competitive quantum mechanics alternatives (particularly DFT), has promoted the widespread penetration of quantum mechanics calculations into a variety of fields targeting the reactivity of molecules. This book presents a selection of original research papers and review articles illustrating diverse applications of quantum mechanics in the study of problems involving molecules and their reactivity. |
| format | Online |
| id | doab-20.500.12854ir-68504 |
| institution | Directory of Open Access Books |
| language | eng |
| publishDate | 2021 |
| publishDateRange | 2021 |
| publishDateSort | 2021 |
| publisher | MDPI - Multidisciplinary Digital Publishing Institute |
| publisherStr | MDPI - Multidisciplinary Digital Publishing Institute |
| record_format | ojs |
| spelling | doab-20.500.12854ir-685042024-03-27T16:34:23Z The Application of Quantum Mechanics in Reactivity of Molecules Sousa, Sérgio F. Pyrophosphate electronic structure mechanical properties optical properties first-principles calculations chemical reactivity theory HSAB principle information theory quantum mechanics regional complementarity rule virial theorem free radical scavengers antioxidants fluoxetine depressive disorder major oxidative stress DFT calculations reactive oxygen species porphyrins, density functional theory DFT surfaces self-assembly scanning tunneling microscopy dispersion nanostructures solid state condensed phase [NiFeSe] hydrogenase quantum mechanics (QM)/molecular mechanics (MM), geometry optimizations vibrational frequency analyses Fourier transform infrared (FTIR) frequencies Quercetin molecule conformational mobility hydroxyl group transition state concerted rotation of the hydroxyl groups quantum-chemical calculations quantum technology chemical kinetics reaction rate RRKM theory master equation coordination complexes donor–acceptor systems partial electronic flows phase–current relations subsystem phases n/a thema EDItEUR::G Reference, Information and Interdisciplinary subjects::GP Research and information: general Over recent decades, the increase in computational resources, coupled with the popularity of competitive quantum mechanics alternatives (particularly DFT), has promoted the widespread penetration of quantum mechanics calculations into a variety of fields targeting the reactivity of molecules. This book presents a selection of original research papers and review articles illustrating diverse applications of quantum mechanics in the study of problems involving molecules and their reactivity. 2021-05-01T15:11:33Z 2021-05-01T15:11:33Z 2021 book ONIX_20210501_9783036506586_250 9783036506586 9783036506593 https://directory.doabooks.org/handle/20.500.12854/68504 eng application/octet-stream Attribution 4.0 International https://mdpi.com/books/pdfview/book/3524 https://mdpi.com/books/pdfview/book/3524 MDPI - Multidisciplinary Digital Publishing Institute 10.3390/books978-3-0365-0659-3 10.3390/books978-3-0365-0659-3 46cabcaa-dd94-4bfe-87b4-55023c1b36d0 9783036506586 9783036506593 182 Basel, Switzerland open access |
| spellingShingle | Pyrophosphate electronic structure mechanical properties optical properties first-principles calculations chemical reactivity theory HSAB principle information theory quantum mechanics regional complementarity rule virial theorem free radical scavengers antioxidants fluoxetine depressive disorder major oxidative stress DFT calculations reactive oxygen species porphyrins, density functional theory DFT surfaces self-assembly scanning tunneling microscopy dispersion nanostructures solid state condensed phase [NiFeSe] hydrogenase quantum mechanics (QM)/molecular mechanics (MM), geometry optimizations vibrational frequency analyses Fourier transform infrared (FTIR) frequencies Quercetin molecule conformational mobility hydroxyl group transition state concerted rotation of the hydroxyl groups quantum-chemical calculations quantum technology chemical kinetics reaction rate RRKM theory master equation coordination complexes donor–acceptor systems partial electronic flows phase–current relations subsystem phases n/a thema EDItEUR::G Reference, Information and Interdisciplinary subjects::GP Research and information: general The Application of Quantum Mechanics in Reactivity of Molecules |
| title | The Application of Quantum Mechanics in Reactivity of Molecules |
| title_full | The Application of Quantum Mechanics in Reactivity of Molecules |
| title_fullStr | The Application of Quantum Mechanics in Reactivity of Molecules |
| title_full_unstemmed | The Application of Quantum Mechanics in Reactivity of Molecules |
| title_short | The Application of Quantum Mechanics in Reactivity of Molecules |
| title_sort | application of quantum mechanics in reactivity of molecules |
| topic | Pyrophosphate electronic structure mechanical properties optical properties first-principles calculations chemical reactivity theory HSAB principle information theory quantum mechanics regional complementarity rule virial theorem free radical scavengers antioxidants fluoxetine depressive disorder major oxidative stress DFT calculations reactive oxygen species porphyrins, density functional theory DFT surfaces self-assembly scanning tunneling microscopy dispersion nanostructures solid state condensed phase [NiFeSe] hydrogenase quantum mechanics (QM)/molecular mechanics (MM), geometry optimizations vibrational frequency analyses Fourier transform infrared (FTIR) frequencies Quercetin molecule conformational mobility hydroxyl group transition state concerted rotation of the hydroxyl groups quantum-chemical calculations quantum technology chemical kinetics reaction rate RRKM theory master equation coordination complexes donor–acceptor systems partial electronic flows phase–current relations subsystem phases n/a thema EDItEUR::G Reference, Information and Interdisciplinary subjects::GP Research and information: general |
| topic_facet | Pyrophosphate electronic structure mechanical properties optical properties first-principles calculations chemical reactivity theory HSAB principle information theory quantum mechanics regional complementarity rule virial theorem free radical scavengers antioxidants fluoxetine depressive disorder major oxidative stress DFT calculations reactive oxygen species porphyrins, density functional theory DFT surfaces self-assembly scanning tunneling microscopy dispersion nanostructures solid state condensed phase [NiFeSe] hydrogenase quantum mechanics (QM)/molecular mechanics (MM), geometry optimizations vibrational frequency analyses Fourier transform infrared (FTIR) frequencies Quercetin molecule conformational mobility hydroxyl group transition state concerted rotation of the hydroxyl groups quantum-chemical calculations quantum technology chemical kinetics reaction rate RRKM theory master equation coordination complexes donor–acceptor systems partial electronic flows phase–current relations subsystem phases n/a thema EDItEUR::G Reference, Information and Interdisciplinary subjects::GP Research and information: general |
| url | ONIX_20210501_9783036506586_250 |