Computational Quantum Physics and Chemistry of Nanomaterials

• Format: eBook
• Language: English
• Published: Basel, Switzerland MDPI - Multidisciplinary Digital Publishing Institute 2021
• Subjects: 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; 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; Reference, Information and Interdisciplinary subjects; Research and information: general; segregation energy; shock sensitivity; Si and Al impurity; silver; SnTe; solvent polarity; surface energy; TATB; thermodynamics; tilt Σ5 grain boundary; topological insulators; vacancy
• ISBN: 9783036501352; 3036501355; 9783036501345; 3036501347
• DOI: 10.3390/books978-3-0365-0135-2

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