Computational Quantum Physics and Chemistry of Nanomaterials
Computational Quantum Physics and Chemistry of Nanomaterials
English[eng]
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
English[eng]
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