TY - BOOK ID - 145541275 TI - Computational Quantum Physics and Chemistry of Nanomaterials PY - 2021 PB - Basel, Switzerland MDPI - Multidisciplinary Digital Publishing Institute DB - UniCat KW - Research & information: general 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 - 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 UR - https://www.unicat.be/uniCat?func=search&query=sysid:145541275 AB - 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 ER -