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Computational Quantum Physics and Chemistry of Nanomaterials
Mojmír Šob (editor)
2021
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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
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Keywords
- ab initio
- ab initio calculations
- AlN
- atomic cluster
- azobenzene
- BTF
- CL-20
- cocrystal
- critical size
- CsPb2Br5
- CsPbBr3
- CTAB
- decahedron
- Defects
- defects binding energies
- density functional theory
- density-functional theory
- DFT
- dye-sensitized solar cells
- electronic structure
- energetic materials
- environment and health
- excess energy
- fcc Ni
- ferroelectricity
- first-principles
- first-principles physics
- generalized stacking fault energy
- Gold
- grain boundary energy
- hazardous gas
- high-entropy alloys
- HSE06 hybrid functional
- interfacial energy
- large-scale ab initio molecular dynamics simulations
- low-dimensional material
- magnetic doping
- Magnetism
- Molecular Mechanics
- n/a
- nanoflakes
- Nanoparticles
- nanoribbon
- phase transition
- Reference, information & interdisciplinary subjects
- Research & information: general
- segregation energy
- shock sensitivity
- Si and Al impurity
- Silver
- SnTe
- solvent polarity
- surface energy
- TATB
- Thermodynamics
- tilt Σ5(210) grain boundary
- topological insulators
- vacancy
Links
DOI: 10.3390/books978-3-0365-0135-2Editions