Reprint
Computational Quantum Physics and Chemistry of Nanomaterials
Edited by
April 2021
198 pages
- ISBN978-3-0365-0134-5 (Hardback)
- ISBN978-3-0365-0135-2 (PDF)
This book is a reprint of the Special Issue Computational Quantum Physics and Chemistry of Nanomaterials that was published in
Chemistry & Materials Science
Engineering
Summary
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.
Format
- Hardback
License
© 2022 by the authors; CC BY-NC-ND license
Keywords
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; nanoparticles; thermodynamics; silver; decahedron; excess energy; ab initio calculations; dye-sensitized solar cells; azobenzene; density functional theory; topological insulators; magnetic doping; defects; ab initio; environment and health; first-principles physics; DFT; electronic structure; hazardous gas; n/a