TY  - GEN
AU  - Šob,Mojmír
AU  - Šob,Mojmír
TI  - Computational Quantum Physics and Chemistry of Nanomaterials
SN  - books978-3-0365-0135-2
PY  - 2021///
CY  - Basel, Switzerland
PB  - MDPI - Multidisciplinary Digital Publishing Institute
KW  - Research & information: general
KW  - bicssc
KW  - BTF
KW  - TATB
KW  - CL-20
KW  - cocrystal
KW  - energetic materials
KW  - shock sensitivity
KW  - large-scale ab initio molecular dynamics simulations
KW  - AlN
KW  - low-dimensional material
KW  - atomic cluster
KW  - electronic structure
KW  - HSE06 hybrid functional
KW  - CsPbBr3
KW  - CsPb2Br5
KW  - solvent polarity
KW  - CTAB
KW  - phase transition
KW  - high-entropy alloys
KW  - generalized stacking fault energy
KW  - first-principles
KW  - interfacial energy
KW  - surface energy
KW  - nanoparticles
KW  - gold
KW  - ab initio
KW  - molecular mechanics
KW  - fcc Ni
KW  - tilt Σ5(210) grain boundary
KW  - vacancy
KW  - Si and Al impurity
KW  - grain boundary energy
KW  - segregation energy
KW  - defects binding energies
KW  - magnetism
KW  - ferroelectricity
KW  - SnTe
KW  - nanoribbon
KW  - nanoflakes
KW  - critical size
KW  - density-functional theory
KW  - thermodynamics
KW  - silver
KW  - decahedron
KW  - excess energy
KW  - ab initio calculations
KW  - dye-sensitized solar cells
KW  - azobenzene
KW  - density functional theory
KW  - topological insulators
KW  - magnetic doping
KW  - defects
KW  - environment and health
KW  - first-principles physics
KW  - DFT
KW  - hazardous gas
KW  - n/a
N1  - Open Access
N2  - 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
UR  - https://mdpi.com/books/pdfview/book/3557
UR  - https://directory.doabooks.org/handle/20.500.12854/68536
ER  -