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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...

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Salvato in:
Natura: Online
Lingua:inglese
Pubblicazione: MDPI - Multidisciplinary Digital Publishing Institute 2021
Soggetti:
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
Accesso online:ONIX_20210501_9783036501345_282
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