Theoretical chemistry for advanced nanomaterials : functional analysis by computation and experiment Theoretical Chemistry for Advanced Nanomaterials: Computational and Experimental Approaches Quantum Chemistry in Perovskite Fluoride and Hydride: Nanoscale Hydride Ion Conduction Local dielectric constant density analysis of high k dielectric nanomaterial Nano scale first principles electronic structure simulations of materials relevant to organic electronics Enabling materials by dimensionality: from 0D to 3D carbon based nanostructures Group 13 15 needle shaped oligomers and nanorods: structures and electronic properties Computational and Experimental Analysis of Carbon Functional Nanomaterials Electronic properties of transition metal benzene sandwich clusters Si nanpowder for photoluminescence and hydrogen generation materials New Na+ superionic conductor Narpsio glass ceramics Surface characterization of plasma electrolytic oxidized coatings by X Ray photoelectron spectroscopy Inter spin Interactions of Organic Radical Chains in Organic 1D Nanochannels: An ESR Study of the Molecular Orientations and Dynamics of Guest Radicals If truncated wave functions of excited state energy saddle points are computed as energy minima where is the saddle point Simulating Quantum Dynamics in Classical Nanoscale Environments. This book collects recent topics of theoretical chemistry for advanced nanomaterials from the points of view of both computational and experimental chemistry. It is written for computational and experimental chemists including undergraduate students who are working with advanced nanomaterials where collaboration and interplay between computation and experiment are essential. After the general introduction of nanomaterials several computational approaches are explained in Part II. Each chapter presents not only calculation methods but also concrete calculation results for advanced nanomaterials. Hydride ion conducting nanomaterials high k dielectric nanomaterials and organic electronics are focused on. In Part III the interplay between computational and experimental approaches is explained. The chapters show calculation results combined with corresponding experimental data. Dimensionality of nanomaterials electronic structure of oligomers and nanorods carbon nanomaterials and the electronic structure of a nanosized sandwich cluster is looked at carefully. In Part IV functionality analysis is explained from the point of view of the experimental approach. The emphasis is on the mechanism of photoluminescence and hydrogen generation using silicon nanopowder the superionic conducting mechanism of glass ceramics nanoclusters formation on the surface of metal oxides and the magnetic property of an organic one dimensional nanochannel. Finally forthcoming theoretical methods for excited states and quantum dynamics are introduced in Part V.