Computational Quantum Physics and Chemistry of Nanomaterials

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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Bibliographic Details
Format: eBook
Language:English
Published: Basel, Switzerland MDPI - Multidisciplinary Digital Publishing Institute 2021
Subjects:
Research & information: general
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
segregation energy
shock sensitivity
Si and Al impurity
silver
SnTe
solvent polarity
surface energy
TATB
thermodynamics
tilt Σ5(210) grain boundary
topological insulators
vacancy
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