Computational Quantum Physics and Chemistry of Nanomaterials

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...

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Médium:	Online
Jazyk:	angličtina
Vydáno:	MDPI - Multidisciplinary Digital Publishing Institute 2021
Témata:	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 thema EDItEUR::G Reference, Information and Interdisciplinary subjects::GP Research and information: general
On-line přístup:	ONIX_20210501_9783036501345_282
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Shrnutí:	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

Computational Quantum Physics and Chemistry of Nanomaterials

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