Computational Quantum Physics and Chemistry of Nanomaterials
This Special Issue of Nanomaterials collects a series of original research articles providing new insight into the application of computational quantum physics and chemistry in research on nanomaterials. It illustrates the extension and diversity of the field and indicates some future directions. It...
Na minha lista:
| Formato: | Online |
|---|---|
| Idioma: | inglês |
| Publicado em: |
MDPI - Multidisciplinary Digital Publishing Institute
2021
|
| Assuntos: | |
| Acesso em linha: | ONIX_20210501_9783036501345_282 |
| Tags: |
Sem tags, seja o primeiro a adicionar uma tag!
|
| _version_ | 1869529087227199488 |
|---|---|
| collection | Directory of Open Access Books |
| description | This Special Issue of Nanomaterials collects a series of original research articles providing new insight into the application of computational quantum physics and chemistry in research on nanomaterials. It illustrates the extension and diversity of the field and indicates some future directions. It provides the reader with an overall view of the latest prospects in this fast evolving and cross-disciplinary field |
| format | Online |
| id | doab-20.500.12854ir-68536 |
| 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-685362024-03-27T16:34:45Z Computational Quantum Physics and Chemistry of Nanomaterials Šob, Mojmír BTF TATB CL-20 cocrystal energetic materials shock sensitivity large-scale ab initio molecular dynamics simulations AlN low-dimensional material atomic cluster electronic structure HSE06 hybrid functional CsPbBr3 CsPb2Br5 solvent polarity CTAB phase transition high-entropy alloys generalized stacking fault energy first-principles interfacial energy surface energy nanoparticles gold ab initio molecular mechanics fcc Ni tilt Σ5(210) grain boundary vacancy Si and Al impurity grain boundary energy segregation energy defects binding energies magnetism ferroelectricity SnTe nanoribbon nanoflakes critical size density-functional theory thermodynamics silver decahedron excess energy ab initio calculations dye-sensitized solar cells azobenzene density functional theory topological insulators magnetic doping defects environment and health first-principles physics DFT hazardous gas n/a thema EDItEUR::G Reference, Information and Interdisciplinary subjects::GP Research and information: general This Special Issue of Nanomaterials collects a series of original research articles providing new insight into the application of computational quantum physics and chemistry in research on nanomaterials. It illustrates the extension and diversity of the field and indicates some future directions. It provides the reader with an overall view of the latest prospects in this fast evolving and cross-disciplinary field 2021-05-01T15:12:10Z 2021-05-01T15:12:10Z 2021 book ONIX_20210501_9783036501345_282 9783036501345 9783036501352 https://directory.doabooks.org/handle/20.500.12854/68536 eng application/octet-stream Attribution 4.0 International https://mdpi.com/books/pdfview/book/3557 https://mdpi.com/books/pdfview/book/3557 MDPI - Multidisciplinary Digital Publishing Institute 10.3390/books978-3-0365-0135-2 10.3390/books978-3-0365-0135-2 46cabcaa-dd94-4bfe-87b4-55023c1b36d0 9783036501345 9783036501352 198 Basel, Switzerland open access |
| spellingShingle | BTF TATB CL-20 cocrystal energetic materials shock sensitivity large-scale ab initio molecular dynamics simulations AlN low-dimensional material atomic cluster electronic structure HSE06 hybrid functional CsPbBr3 CsPb2Br5 solvent polarity CTAB phase transition high-entropy alloys generalized stacking fault energy first-principles interfacial energy surface energy nanoparticles gold ab initio molecular mechanics fcc Ni tilt Σ5(210) grain boundary vacancy Si and Al impurity grain boundary energy segregation energy defects binding energies magnetism ferroelectricity SnTe nanoribbon nanoflakes critical size density-functional theory thermodynamics silver decahedron excess energy ab initio calculations dye-sensitized solar cells azobenzene density functional theory topological insulators magnetic doping defects environment and health first-principles physics DFT hazardous gas n/a thema EDItEUR::G Reference, Information and Interdisciplinary subjects::GP Research and information: general Computational Quantum Physics and Chemistry of Nanomaterials |
| title | Computational Quantum Physics and Chemistry of Nanomaterials |
| title_full | Computational Quantum Physics and Chemistry of Nanomaterials |
| title_fullStr | Computational Quantum Physics and Chemistry of Nanomaterials |
| title_full_unstemmed | Computational Quantum Physics and Chemistry of Nanomaterials |
| title_short | Computational Quantum Physics and Chemistry of Nanomaterials |
| title_sort | computational quantum physics and chemistry of nanomaterials |
| topic | BTF TATB CL-20 cocrystal energetic materials shock sensitivity large-scale ab initio molecular dynamics simulations AlN low-dimensional material atomic cluster electronic structure HSE06 hybrid functional CsPbBr3 CsPb2Br5 solvent polarity CTAB phase transition high-entropy alloys generalized stacking fault energy first-principles interfacial energy surface energy nanoparticles gold ab initio molecular mechanics fcc Ni tilt Σ5(210) grain boundary vacancy Si and Al impurity grain boundary energy segregation energy defects binding energies magnetism ferroelectricity SnTe nanoribbon nanoflakes critical size density-functional theory thermodynamics silver decahedron excess energy ab initio calculations dye-sensitized solar cells azobenzene density functional theory topological insulators magnetic doping defects environment and health first-principles physics DFT hazardous gas n/a thema EDItEUR::G Reference, Information and Interdisciplinary subjects::GP Research and information: general |
| topic_facet | BTF TATB CL-20 cocrystal energetic materials shock sensitivity large-scale ab initio molecular dynamics simulations AlN low-dimensional material atomic cluster electronic structure HSE06 hybrid functional CsPbBr3 CsPb2Br5 solvent polarity CTAB phase transition high-entropy alloys generalized stacking fault energy first-principles interfacial energy surface energy nanoparticles gold ab initio molecular mechanics fcc Ni tilt Σ5(210) grain boundary vacancy Si and Al impurity grain boundary energy segregation energy defects binding energies magnetism ferroelectricity SnTe nanoribbon nanoflakes critical size density-functional theory thermodynamics silver decahedron excess energy ab initio calculations dye-sensitized solar cells azobenzene density functional theory topological insulators magnetic doping defects environment and health first-principles physics DFT hazardous gas n/a thema EDItEUR::G Reference, Information and Interdisciplinary subjects::GP Research and information: general |
| url | ONIX_20210501_9783036501345_282 |