03268nam 2200985z- 450 991055758350332120231214133510.0(CKB)5400000000043813(oapen)https://directory.doabooks.org/handle/20.500.12854/68536(EXLCZ)99540000000004381320202105d2021 |y 0engurmn|---annantxtrdacontentcrdamediacrrdacarrierComputational Quantum Physics and Chemistry of NanomaterialsBasel, SwitzerlandMDPI - Multidisciplinary Digital Publishing Institute20211 electronic 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: generalbicsscBTFTATBCL-20cocrystalenergetic materialsshock sensitivitylarge-scale ab initio molecular dynamics simulationsAlNlow-dimensional materialatomic clusterelectronic structureHSE06 hybrid functionalCsPbBr3CsPb2Br5solvent polarityCTABphase transitionhigh-entropy alloysgeneralized stacking fault energyfirst-principlesinterfacial energysurface energynanoparticlesgoldab initiomolecular mechanicsfcc Nitilt Σ5(210) grain boundaryvacancySi and Al impuritygrain boundary energysegregation energydefects binding energiesmagnetismferroelectricitySnTenanoribbonnanoflakescritical sizedensity-functional theorythermodynamicssilverdecahedronexcess energyab initio calculationsdye-sensitized solar cellsazobenzenedensity functional theorytopological insulatorsmagnetic dopingdefectsenvironment and healthfirst-principles physicsDFThazardous gasResearch & information: generalŠob Mojmíredt1295542Šob MojmírothBOOK9910557583503321Computational Quantum Physics and Chemistry of Nanomaterials3023600UNINA