I. Introduction: Conceptual vs Fundamental andComputational Aspects of DFT1793II. Fundamental and Computational Aspects of DFT 1795A. The Basics of DFT: The Hohenberg−KohnTheorems1795B. DFT as a Tool for Calculating Atomic andMolecular Properties: The Kohn−ShamEquations1796C. Electronic Chemical Potential andElectronegativity: Bridging Computational andConceptual DFT1797III. DFT-Based Concepts and Principles 1798A. General Scheme: Nalewajski’s ChargeSensitivity Analysis1798B. Concepts and Their Calculation 18001. Electronegativity and the ElectronicChemical Potential18002. Global Hardness and Softness 18023. The Electronic Fukui Function, LocalSoftness, and Softness Kernel18074. Local Hardness and Hardness Kernel 18135. The Molecular Shape FunctionsSimilarity 18146. The Nuclear Fukui Function and ItsDerivatives18167. Spin-Polarized Generalizations 18198. Solvent Effects 18209. Time Evolution of Reactivity Indices 1821C. Principles 18221. Sanderson’s Electronegativity EqualizationPrinciple18222. Pearson’s Hard and Soft Acids andBases Principle18253. The Maximum Hardness Principle 1829IV. Applications 1833A. Atoms and Functional Groups 1833B. Molecular Properties 18381. Dipole Moment, Hardness, Softness, andRelated Properties18382. Conformation 18403. Aromaticity 1840C. Reactivity 18421. Introduction 18422. Comparison of Intramolecular ReactivitySequences18443. Comparison of Intermolecular ReactivitySequences18494. Excited States 1857D. Clusters and Catalysis 1858V. Conclusions 1860VI. Glossary of Most Important Symbols andAcronyms1860VII. Acknowledgments 1861VIII. Note Added in Proof 1862IX. References 1865

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Conceptual density functional theory.

Arsenic removal from water/wastewater using adsorbents—A critical review

Advances in the development of novel cobalt Fischer-Tropsch catalysts for synthesis of long-chain hydrocarbons and clean fuels.

Recent development in 2D materials beyond graphene

Silica aerogel; synthesis, properties and characterization

Flexible Transparent Clay Films with Heat‐Resistant and High Gas‐Barrier Properties

In-situ Raman spectroscopy of BaTiO3 particles for tetragonal–cubic transformation

Highly Luminescent Flexible Quantum Dot–Clay Films

We are developing transparent flexible clay films with high thermal resistance and gas barrier properties. The clay films were fabricated by casting aqueous dispersions of synthetic Na+-saponite mixed with various loadings of water-soluble organic polymer. In this paper, the structural, optical, and physical properties of the films are reported. The structure of these films has been found to have an alignment of densely packed clay platelets interspersed with polymer chains between clay platelet edges. The parallel stacking of clay platelets is enhanced by adsorption of anionic polymer on the positively charged edges of the clay platelets so that excellent optical transparency is maintained even for high clay loading (up to 90 wt%). Also, polymer chains bounded on particle edges are tightly confined by upper and lower layers of clay platelets, rendering these films more thermally stable. The degradation temperature of the films is more than 350 °C. Differential scanning calorimetry analysis reveals that the melting point of the polymer in the clay layers is shifted towards the higher temperature range, up to 440 °C. However, the segregation of polymers towards the film surface occurs with the polymer loading, which reduces the thermal resistance of the film due to weaker interaction of adsorbed polymer on the film's surface. Consequently, films with higher clay loading (>80 wt%) provide excellent optical and physical properties, these films will be promising for a wide variety of applications such as displays or other electronic devices.

Highly transparent flexible clay films modified with organic polymer: structural characterization and intercalation properties

Hydrothermal synthesis of potassium hexatitanate was carried out under various subcritical and supercritical water conditions using potassium hydroxide and titanium tetraisopropoxide as starting materials. Characterization of these hydrothermally synthesized potassium hexatitanates by XRD, SEM, TEM, and thermal analysis showed that long, felted-like fibers of potassium hexatitanates were formed and these fibers are thermally stable up to 1273 K. The use of these fibers as photocatalysts in water decomposition was investigated using ruthenium oxide as the catalytic active phase. Photocatalytic activitiy in the water decomposition reaction was found to be much higher in comparison with the solid state synthesized photocatalyst. Activites of more than 13-fold were obtained for the photocatalysts synthesized under subcritical water conditions and between 27- and 59-fold for those synthesized under supercritical water conditions for water decomposition.

Takeo Ebina

Papers

Flexible Transparent Clay Films with Heat‐Resistant and High Gas‐Barrier Properties

In-situ Raman spectroscopy of BaTiO3 particles for tetragonal–cubic transformation

Highly Luminescent Flexible Quantum Dot–Clay Films

Highly transparent flexible clay films modified with organic polymer: structural characterization and intercalation properties

Hydrothermal Synthesis of Potassium Hexatitanates under Subcritical and Supercritical Water Conditions and Its Application in Photocatalysis