03305nam 2201009z- 450 991055758350332120210501(CKB)5400000000043813(oapen)https://directory.doabooks.org/handle/20.500.12854/68536(oapen)doab68536(EXLCZ)99540000000004381320202105d2021 |y 0engurmn|---annantxtrdacontentcrdamediacrrdacarrierComputational Quantum Physics and Chemistry of NanomaterialsBasel, SwitzerlandMDPI - Multidisciplinary Digital Publishing Institute20211 online resource (198 p.)3-0365-0134-7 3-0365-0135-5 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 fieldResearch & information: generalbicsscab initioab initio calculationsAlNatomic clusterazobenzeneBTFCL-20cocrystalcritical sizeCsPb2Br5CsPbBr3CTABdecahedrondefectsdefects binding energiesdensity functional theorydensity-functional theoryDFTdye-sensitized solar cellselectronic structureenergetic materialsenvironment and healthexcess energyfcc Niferroelectricityfirst-principlesfirst-principles physicsgeneralized stacking fault energygoldgrain boundary energyhazardous gashigh-entropy alloysHSE06 hybrid functionalinterfacial energylarge-scale ab initio molecular dynamics simulationslow-dimensional materialmagnetic dopingmagnetismmolecular mechanicsn/ananoflakesnanoparticlesnanoribbonphase transitionsegregation energyshock sensitivitySi and Al impuritysilverSnTesolvent polaritysurface energyTATBthermodynamicstilt Σ5(210) grain boundarytopological insulatorsvacancyResearch & information: generalŠob Mojmíredt1295542Šob MojmírothBOOK9910557583503321Computational Quantum Physics and Chemistry of Nanomaterials3023600UNINA