マテリアルサイエンス
研究論文

大阪府立大学　大学院　工学研究科　物質・化学系専攻　マテリアル工学分野　教授 東健司 / 講師 上杉徳照

Contribution of interstitial solute strengthening in aluminum

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Effect of interstitial carbon on the mechanical properties of electrodeposited bulk nanocrystalline Ni

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Enthalpies of Solution in Ti-X (X = Mo, Nb, V and W) Alloys from First-Principles Calculations

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粒界過剰体積の第一原理計算と超微細粒・ナノ結晶アルミニウムの自由体積

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Segregation of Alkali and Alkaline Earth Metals at Σ11(113)[110] Grain Boundary in Aluminum from First-Principles Calculations

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First-principles studies on lattice constants and local lattice distortions in solid solution aluminum alloys

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First-principles calculation of grain boundary energy and grain boundary excess free volume in aluminum: role of grain boundary elastic energy

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岡山県立大学　情報工学部　情報通信工学科　応用物理学研究室　教授 末岡浩治

Review—Properties of Intrinsic Point Defects in Si and Ge Assessed by Density Functional Theory

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Electronic structure of C₂N₂X (X=O, NH, CH₂): Wide band gap semiconductors

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Simulation of STM Images on a Flat Si (110)-(8×2) Surface Using Density Functional Theory

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Impact of the Formation of Dimer Structures at the Surface on the Internal Atoms of Si Thin Film

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Molecular simulation on interfacial structure and gettering efficiency of direct silicon bonded (110)/(100) substrates

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ニッケル/鉄(100)界面と銅/鉄(100)界面の最安定構造と密着性に関する第一原理計算

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Systematic Investigation of Gettering Effects on 4th Row Element Impurities in Si by Dopant Atoms

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岡山県立大学　情報工学部　情報通信工学科　応用物理学研究室　教授 末岡浩治 / 研究員 神山栄治

Impact of Plane Thermal Stress near the Melt/Solid Interface on the v/G Criterion for Defect-Free Large Diameter Single Crystal Si Growth

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Basic study on energy band structures of group IV compound semiconductors for solar cells

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First principles analysis of atomic configurations of group IV elements in Ge crystal for solar cells

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An atomistic picture of the diffusion of two vacancies forming a di-vacancy in Si

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Estimation of the temperature dependent interaction between uncharged point defects in Si

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Stress and doping impact on intrinsic point defect behavior in growing single crystal silicon

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A study on density functional theory of the effect of pressure on the formation and migration enthalpies of intrinsic point defects in growing single crystal Si

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Long-Range Interaction between H and (B or P) Dopant Atoms in Silicon Crystals Investigated by First Principles Calculation

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Effect of dangling bonds of ultra-thin silicon film surface on electronic states of internal atoms

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First principles analysis on interaction between vacancy near surface and dimer structure of silicon crystal

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DFT study of the effect of hydrostatic pressure on formation and migration enthalpies of intrinsic point defects in single crystal Si

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Ab initio analysis of a vacancy and a self-interstitial near single crystal silicon surfaces: Implications for intrinsic point defect incorporation during crystal growth from a melt

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Ab initio study of vacancy and self-interstitial properties near single crystal silicon surfaces

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岡山理科大学　理学部　化学科　准教授 高原周一

The Structure of Water Monolayers on a Hydroxylated Chromium Oxide Surface

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High physisorption affinity of water molecules to the hydroxylated aluminum oxide (0 0 1) surface

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神奈川大学　教授 上田渉、広島大学　准教授 定金正洋、首都大学東京　特任教授 村山徹

Selective carbon dioxide adsorption of ε-Keggin-type zincomolybdate-based purely inorganic 3D frameworks

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九州大学　稲盛フロンティア研究センター　次世代エネルギー研究部門　教授 古山通久

Electronic origin of hydrogen storage in MOF-covered palladium nanocubes investigated by synchrotron X-rays

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Theoretical Study of the Hydrogen Absorption Mechanism into a Palladium Nanocube Coated with a Metal–Organic Framework

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Theoretical study on temperature-effect of electronic structure and spin state in LaCoO3 by using density functional theory

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First-Principles Calculation of OH-/OH Adsorption on Gold Nanoparticles

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Theoretical study on oxidation reaction mechanism on Au catalyst in direct alkaline fuel cell

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Applications of Computational Chemistry to Designing Materials and Microstructure in Fuel Cell Technologies

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A Key Mechanism of Ethanol Electrooxidation Reaction in a Noble-Metal-Free Metal-Organic Framework

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Density Functional Theory Study of Sulfur Poisoning on Nickel Anode in Solid Oxide Fuel Cells: Effects of Surface and Subsurface Sulfur Atoms

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A Review of Molecular-Level Mechanism of Membrane Degradation in the Polymer Electrolyte Fuel Cell

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Theoretical Study on Solubility from Pt Electrocatalyst and Reactivity in Electrolyte Environment of Pt Complex in PEFC

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A DFT Study of Bond Dissociation Trends of Perfluorosulfonic Acid Membrane

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Theoretical Study on Dissolution and Reprecipitation Mechanism of Pt Complex in Pt Electrocatalyst

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Chemical Degradation Mechanism of Model Compound, CF₃(CF₂)₃O(CF₂)₂OCF₂SO₃H, of PFSA Polymer by Attack of Hydroxyl Radical in PEMFCs

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A Metal-Organic Framework as an Electrocatalyst for Ethanol Oxidation

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九州大学　応用力学研究所 教授 柿本浩一　准教授 寒川義裕　屋山巴

Role of the Surface N–H Molecular Layer in High Quality In-RICH InGaN Growth by MOVPE

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九州大学　応用力学研究所　准教授 寒川義裕

（解説）GaAsN気相エピタキシーにおける混晶組成の理論的検討

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九州大学　次世代接着技術研究センター　教授 山本智

Molecular Events for an Epoxy−Amine System at a Copper Interface

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九州大学　先導物質化学研究所　物質基盤化学部門　教授 吉澤一成 / 助教 蒲池高志

Surface Oxygen Atom as a Cooperative Ligand in Pd Nanoparticle Catalysis for Selective Hydration of Nitriles to Amides in Water:Experimental and Theoretical Studies

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九州大学　先導物質化学研究所　物質基盤化学部門　教授 吉澤一成

Mechanistic aspects in the direct synthesis of hydrogen peroxide on PdAu catalyst from first principles

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Theoretical Study of the Direct Synthesis of H₂O₂ on Pd and Pd/Au Surfaces

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金属/エポキシ樹脂界面の接着に関する分子論的研究

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What is the identity of the metal ions in the active sites of coenzyme B12-dependent diol dehydratase? A computational mutation analysis.

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Generation of adenosyl radical from S-adenosylmethionine (SAM) in biotin synthase.

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九州大学　大学院　工学研究院　応用化学部門　教授 石原達己

Effects of rock-salt layer on electronic and oxide ionic mixed conductivity in strontium titanate, SrO(SrTiO₃)n (n = 1, 2, ∞)

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京都工芸繊維大学　小林久芳

Prediction of the Main Route in the TiO₂-Photocatalyzed Degradation of Organic Compounds in Water by Density Functional Calculations

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Protonated Titanate Nanotubes with Lewis and Brønsted Acidity: Relationship between Nanotube Structure and Catalytic Activity

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A titanium-based oxysulfide photocatalyst: La₅Ti₂MS₅O₇ (M = Ag, Cu) for water reduction and oxidation

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京都大学　植村卓史、北尾岳史

Nanostructuration of PEDOT in Porous Coordination Polymers for Tunable Porosity and Conductivity

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Unraveling Inter- and Intra-chain Electronics in Polythiophene Assemblies Mediated by CoordinationNanospaces

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Confinement of Single Polysilane Chains in Coordination Nanospaces

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京都大学（iCeMS）ダニエル・パックウッド

Rapid prediction of molecule arrangements on metal surfaces via Bayesian optimization

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京都大学　化学研究所　分子材料化学研究領域　教授 梶弘典

Clarification of isomeric structures and the effect of intermolecular interactions in blue-emitting aluminum complex Alq₃ using first-principles ²⁷Al NMR calculations

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Refined Structure Determination of Blue-Emitting Tris(8-hydroxyquinoline) Aluminum(III) (Alq₃) by the Combined Use of Cross-Polarization/Magic-Angle Spinning ¹³C Solid-State NMR and First-Principles Calculation

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Multiscale simulation of charge transport in a host material, N,N′-dicarbazole-3,5-benzene (mCP), for organic light-emitting diodes

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京都大学　工学研究科　合成・生物化学専攻　有機設計学講座有機設計学分野　杉野目研究室　助教 長田裕也

Elucidating the Solvent Effect on the Switch of the Helicity of Poly(quinoxaline-2,3-diyl)s: A Conformational Analysis by Small-Angle Neutron Scattering

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京都大学　高等研究院・物質細胞統合ｼｽﾃﾑ拠点(iCeMS)　准教授 Daniel Packwood

Molecular Design for Cardiac Cell Differentiation Using a Small Data Set and Decorated Shape Features

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An Intelligent, User-Inclusive Pipeline for Organic Semiconductor Design

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京都大学　産官学連携本部　湊丈俊

Atomic-Scale Three-Dimensional Local Solvation Structures of Ionic Liquids

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Electrochemical performance of a lead fluoride electrode mixed with carbon in an electrolyte containing triphenylboroxine as an anion acceptor for fluoride shuttle batteries

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Atomic-Level Viscosity Distribution in the Hydration Layer

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Effects of LiBOB on salt solubility and BiF₃ electrode electrochemical properties in fluoride shuttle batteries

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Atomic-Scale 3D Local Hydration Structures Influenced by Water-Restricting Dimensions

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Electrochemical Performance of a Bismuth Fluoride Electrode in a Reserve-Type Fluoride Shuttle Battery

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Difference of rate performance between discharge and charge reactions for bismuth fluoride electrode in lithium-ion battery

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Interface structure between tetraglyme and graphite

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Oxidation behaviour of lattice oxygen in Li-rich manganese-based layered oxide studied by hard X-ray photoelectron spectroscopy

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Substituent Effect on the Intermolecular Arrangements of One-Dimensional Molecular Assembly on the Si(100)-(2×1)-H Surface

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京都大学　産官学連携本部　革新型蓄電池先端科学基礎研究事業(RISING事業)　高度解析技術開発グループ　特定助教 下田景士

First-Principles Calculations of Potassium Amidoborane KNH₂BH₃:Structure and ³⁹K NMR Spectroscopy

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京都大学　大学院　工学研究科物質エネルギー化学専攻　触媒機能化学分野　阿部研究室　教授 阿部竜　助教 東正信

Tungstic acids H₂WO₄ and H₄WO₅ as stable photocatalysts for water oxidation under visible light

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Strong hybridization between Bi-6s and O-2p orbitals in Sillén–Aurivillius perovskite Bi₄MO₈X (M = Nb, Ta; X = Cl, Br), visible light photocatalysts enabling stable water oxidation

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The first example of an oxide semiconductor photocatalyst consisting of a heptavalent cation: visible-light-induced water oxidation on M₃ReO₈

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Layered Perovskite Oxychloride Bi₄NbO₈Cl: A Stable Visible Light Responsive Photocatalyst for Water Splitting

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京都大学　大学院　理学研究科　化学専攻　助教 山田鉄平

Hydroxyl Group Recognition by Hydrogen-Bonding Donor and Acceptor Sites Embedded in a Layered Metal-Organic Framework

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Structures and Proton Conductivity of One-Dimensional M(dhbq)・nH_2O (M=Mg, Mn, Co, Ni, and Zn, H_2(dhbq)=2,5-Dihydroxy-1,4-benzoquinone) Promoted by Connected Hydrogen-Bond Networks with Absorbed Water

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岐阜大学　生命科学総合研究支援センター　機器分析分野　分野長／准教授 近江靖則

Synthesis and crystal structures of a novel layered silicate SSA-1 and its microporous derivatives by topotactic transformation

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高エネルギー加速器研究機構　物質構造科学研究所　准教授 小野寛太

Synthesis of Mn-Substituted Titania Nanosheets and Ferromagnetic Thin Films with Controlled Doping

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Robust High-κ Response in Molecularly Thin Perovskite Nanosheets

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神戸女子大学　家政学部　教授 山根千弘

Folded-chain structure of cellulose II suggested by molecular dynamics simulation

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Structural changes in the molecular sheets along (hk0) planes derived from cellulose Iβ by molecular dynamics simulations

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Supermolecular structure of cellulose/amylose blends prepared from aqueous NaOH solutions and effects of amylose on structural formation of cellulose from its solution

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Structural reorganization of molecular sheets derived from cellulose II by molecular dynamics simulations.

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Structural reorganization of molecular sheets derived from cellulose II by molecular dynamics simulations

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神戸大学　教授 吉岡朋久

Preparation of Amphotericin B-Ergosterol structures and molecular simulation of water adsorption and diffusion

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Water transport and ion rejection investigation for application of cyclic peptide nanotubes to forward osmosis process: A simulation study

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Preparation of cyclic peptide nanotube structures and molecular simulation of water adsorption anq diffusion

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国立研究開発法人　物質・材料研究機構（NIMS）国際ナノアーキテクトニクス研究拠点（MANA）超分子グループ　中西和嘉

Conformation Manipulation and Motion of a Double Paddle Molecule on an Au(111) Surface

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国立研究開発法人産業技術総合研究所　デバイス技術研究部門　内田紀行

Amorphous Si-rich tungsten silicide with a low work function near the conduction band edge of Si

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産業技術総合研究所　計測フロンティア研究部門　ナノ移動解析グループ　藤久裕司

Distinct Responses to Mechanical Grinding and Hydrostatic Pressure in Luminescent Chromism of Tetrathiazolylthiophene

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BiS₂-based layered superconductor Bi₄O₄S₃

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Crystal Structures of Calcium IV and Vunder High Pressure

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Changes in structure and proton conductivity at II-III phase transition of Rb₃H(SO₄)₂

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Ca-VI: A high-pressure phase of calcium above 158 Gpa

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Crystal structure of anhydrous 5-aminotetrazole and its high-pressure behavior

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Structural and Valence Changes of Europium Hydride Induced by Application of High-Pressure H₂

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Na-Au intermetallic compounds formed under high pressure at room temperature

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Formation of LiBH₄ hydrate with dihydrogen bonding

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産業技術総合研究所　サステナブルマテリアル研究部門　金属系構造材料設計研究グループ　湯浅元仁

Mechanical and chemical effects of solute elements on generalized stacking fault energy of Mg

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Effects of group II elements on the cold stretch formability of Mg-Zn alloys

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First-principles study in Fe grain boundary with Al segregation: variation in electronic structures with straining

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Grain boundary sliding in pure and segregated bicrystals: a molecular dynamics and first principles study

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Atomic simulations of (10-12), (10-11) twinning and (10-12) detwinning in magnesium

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Improved plastic anisotropy of Mg-Zn-Ca alloys exhibiting high-stretch formability: A first-principles study

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自然科学研究機構分子科学研究所　湊丈俊

Molecular-Scale Solvation Structures of Ionic Liquids on a Heterogeneously Charged Surface

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首都大学東京　都市教養学部理工学系　物理学コースナノ物性I研究室　教授 真庭豊

Chirality fingerprinting and geometrical determination of single-walled carbon nanotubes:Analysis of fine structure of X-ray diffraction pattern

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信州大学　先鋭材料研究所　教授 古山通久

Cation-Doped Nanocarbons for Enhanced Perfluoroalkyl Substance Removal: Exotic Bottom-Up Solution Plasma Synthesis and Characterization

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Liquid exfoliation of five-coordinate layered titanate K2Ti2O5 single crystals in water

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スズキ株式会社　三浦和也

DFT Study for Supported Pt Catalysts Focusing on the Chemical Potential

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A Theoretical Study of Interaction between Platinum and Oxide Support for Exhaust-Gas Purification Catalyst

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ダッソー・システムズ・バイオビア株式会社　アブジット・チャタジー

Production of lactic acid mediated by compressed carbon dioxide on heterogeneous Ni(_ii) catalysts: a facile approach

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（2022 Green Chemistry Hot Articles）Production of lactic acid mediated by compressed carbon dioxide on heterogeneous Ni(_ii) catalysts: a facile approach

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Interfacial Modeling of Fibrinogen Adsorption onto LiNbO₃ Single Crystal–Single Domain Surfaces

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地球環境産業技術研究機構　化学研究グループ　渡部毅

Efficient CO₂ Adsorption on Amine-impregnated Mesoporous Silica Sorbents: Interpretation of Moderate Amine Loading

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Synthesis and CO₂ Adsorption Properties of Hydrophobic Porous Coordination polymer Featuring [Zn₉(MeBTZ)₁₂)]⁶⁺ Building Units

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東京工業大学　大学院総合理工研究科　化学環境学専攻　教授 馬場俊秀

Shape-Selective Catalysis Determined by the Volume of a Zeolite Cavity and the Reaction Mechanism for Propylene Production by the Conversion of Butene Using a Proton-Exchanged Zeolite

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東京大学　工学系研究科　応用化学専攻　水野研究室　准教授 内田さやか

Zeotype Organic-Inorganic Ionic Crystals: Facile Cation Exchange and Controllable Sorption Properties

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東京大学　生産技術研究所　溝口照康

Copper accumulation in the sequestrum of medication-related osteonecrosis of the jaw　
（バイオマテリアル“EELS”）

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COMBO: An efficient Bayesian optimization library for materials science　
（バイオマテリアル“EELS”）

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Measurement of vibrational spectrum of liquid using monochromated scanning transmission electron microscopy-electron energy loss spectroscopy.

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First principles pseudopotential calculation of electron energy loss near edge structures of lattice imperfections

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東京大学　大学院　工学系研究科応用化学専攻　教授 藤田誠 / 東北大学　大学院　理学研究科化学専攻　准教授 佐藤宗太

Self-assembled Inverse Dendrimer

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Saccharide-Coated M₁₂L₂₄ Molecular Spheres that Form Aggregates by Multi-Interaction with Proteins

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Endohedral Peptide Lining of a Self-Assembled Molecular Sphere to Generate Chirality-Confined Hollows

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Switching the Interior Hydrophobicity of a Self-Assembled Spherical Complex through the Photoisomerization of Confined Azobenzene Chromophores

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Polymerisation of an Anionic Monomer in a Self-Assembled M₁₂L₂₄ Coordination Sphere with Cationic Interior

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Discrete and Well-Defined Hydrophobic Phases Confined in Self-Assembled Spherical Complexes

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Minimal nucleotide duplex formation in water through enclathration in self-assembled hosts

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Remarkable Stabilization of M₁₂L₂₄ Spherical Frameworks through the Cooperation of 48 Pd(II)-Pyridine Interactions

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Template synthesis of precisely monodisperse silica nanoparticles within self-assembled organometallic spheres

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Coronene Nanophase within Coordination Spheres: Increased Solubility of C60

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Parallel-Stacked Aromatic Hosts for Orienting Small Molecules in a Magnetic Field: Induced Residual Dipolar Coupling by Encapsulation

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Self-Assembled M₂₄L₄₈ Polyhedra and Their Sharp Structural Switch upon Subtle Ligand Variation

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Peptide-coated, Self-assembled M₁₂L₂₄ Coordination Spheres and Their Immobilization onto an Inorganic Surface

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Well-Defined DNA Nanoparticles Templated by Self-Assembled M₁₂L₂₄ Molecular Spheres and Binding of Complementary Oligonucleotides

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The Precise Synthesis and Growth of Core-Shell Nanoparticles within a Self-Assembled Spherical Template

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Fluorous Nanodroplets Structurally Confined in an Organopalladium Spher

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Self-assembly of Pt(II) Spherical Complexes via Temporary Labilization of the Metal-Ligand Association in 2,2,2-Trifluoroethanol

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A Sphere-in-Sphere Complex by Orthogonal Self-Assembly

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Self-Assembly of M₂₄L₄₈ Polyhedra Based on Empirical Prediction

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An M₁₈L₂₄ stellated cuboctahedron through post-stellation of an M₁₂L₂₄ core

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Incarceration of (PdO)n and Pdn Clusters by Cage-Templated Synthesis of Hollow Silica Nanoparticles

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Protein encapsulation within synthetic molecular hosts

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Noncovalent Tailoring of the Binding Pocket of Self-Assembled Cages by Remote Bulky Ancillary Groups

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Size-, Mass-, and Density-Controlled Preparation of TiO₂ Nanoparticles in a Spherical Coordination Template

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Stepwise DNA Condensation by a Histone-mimic Peptide-coated M₁₂L₂₄ Spherical Complex

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Emergent Ion-Gated Binding of Cationic Host-Guest Complexes within Cationic M₁₂L₂₄ Molecular Flasks

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Simulation of Metal-Ligand Self-Assembly into Spherical Complex M₆L₈

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Coordination-Directed Self-Assembly of M₁₂L₂₄ Nanocage: Effects of Kinetic Trapping on the Assembly Process

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M₁₂L₂₄ Spheres with Endo and Exo Coordination Sites: Scaffolds for Non-Covalent Functionalization

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M₁₂(L¹)₁₂(L²)₁₂ Cantellated Tetrahedron: A Case Study for Mixed-Ligand Self-Assembly

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東京大学先端科学技術研究センター　特任教授・内田聡

The effect of chloride atoms to induce organohalide perovskite intermediate crystal phase: a simulation rationale

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東京農工大学　工学部　応用分子化学科　前田和之

Formation of zeolite-like zinc 1,3,5-benzenetriphosphonate open-frameworks by topotactic pillaring of anionic layers

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東邦大学　薬学部　教授 寺田勝英

Drug–Drug Multicomponent Crystals as an Effective Technique to Overcome Weaknesses in Parent Drugs

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東北大学　工学研究科　応用化学専攻　中川善直

Performance, Structure, and Mechanism of ReO_x-Pd/CeO₂ Catalyst for Simultaneous Removal of Vicinal OH Groups with H₂

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Performance, Structure, and Mechanism of ReO_x–Pd/CeO₂ Catalyst for Simultaneous Removal of Vicinal OH Groups with H₂

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Regioselectivity and Reaction Mechanism of Ru-Catalyzed Hydrogenolysis of Squalane and Model Alkanes

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鳥取大学　教授 片田直伸
ダッソー・システムズ・バイオビア株式会社　アブジット・チャタジー

Selecting strong Brønsted acid zeolites through screening from a database of hypothetical frameworks

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豊田工業大学　極限材料専攻　教授 田代孝二

Density functional molecular dynamics simulations investigation of proton transfer and inter-molecular reorientation under external electrostatic field perturbation: Case studies for water and imidazole systems

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独立行政法人　産業技術総合研究所　エネルギー技術研究部門　太陽光エネルギー変換グループ　グループ長 佐山和弘

Photoelectrochemical Decomposition of Water into H₂ and O₂ on Porous BiVO₄ Thin-Film Electrodes under Visible Light and Significant Effect of Ag Ion Treatment

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長岡技術科学大学　分析計測センター　特任教授 井上泰宣 / 助教 西山洋

Effects of Distortion of Metal-Oxygen Octahedra on Photocatalytic Water-Splitting Performance of RuO₂-Loaded Niobium and Tantalum Phosphate Bronzes

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名古屋大学　教授 八島栄次、講師 逢坂直樹、川端賢

Allosteric Regulation of Metal-Binding Sites inside an Optically-Active Helical Foldamer and Its Tubular Assemblies

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名古屋大学　大学院　理学研究科　物質理学専攻　田中研究室　教授 田中健太郎　講師 河野慎一郎

Specific and Oriented Encapsulation of Fullerene C₇₀ into a Supramolecular Double-Decker Cage Composed of Shape-Persistent Macrocycles

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名古屋大学　大学院　情報科学研究科　複雑系科学専攻　物質情報論講座　張賀東

Ultraviolet bonding of perfluoropolyethers to carbon surfaces investigated using quantum chemical methods

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Structure-based coarse-graining for inhomogeneous liquid polymer systems

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Adhesion Properties of Nanometer-Thick Perfluoropolyether Films Confined Between Solid Surfaces: A Coarse-Grained Molecular Dynamics Study

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名古屋大学　大学院　情報科学研究科　物質情報論講座　教授 長岡正隆

Theoretical characterization of coordination space: Adsorption state and behavior of small molecules in nanochanneled metal-organic frameworks via electronic state theory, molecular mechanical and Monte Carlo simulation

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名古屋大学・未来材料・システム研究所（IMaSS）武藤俊介、巽一厳

Effects of nitrogen-related defects on visible light photocatalytic response in N⁺ implanted TiO₂: A first-principles study

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名古屋大学　理学研究科　物質理学専攻化学系　伊藤英人

Construction of Covalent Organic Nanotubes by Light-Induced Cross-Linking of Diacetylene-Based Helical Polymers

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日本大学　文理学部　化学科　教授 小林昭子

Single-Component Molecular Conductor [Cu(dmdt)₂] with Three-Dimensionally Arranged Magnetic Moments Exhibiting a Coupled Electric and Magnetic Transition

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兵庫県立大学　大学院　工学研究科　応用化学専攻　物質制御計測学研究グループ　教授 村松康司

Correction for the calculated XANES spectra of 1,4,7,10-alkyltetracenes considering the total electron yield (TEY) efficiency of sp²- and sp³-carbon atoms

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Soft X-ray absorption and emission spectra of 2,5,8-triamino-heptazine (melem) with the Theoretical Analysis

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XANESスペクトルデータ（１）; 芳香族化合物のCK端XANES

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イミダゾリウム系イオン液体のCK端XANES測定とDFT計算；[C_xC_y Im]FSAと[C_xC_y Im]TFSA

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シリコンドープナノダイヤモンドのCK端XANES測定とDFT計算による局所構造解析

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C K-XANES of graphitic carbons with oxygenated functional groups

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XANES in the C K, N K, O K, and F K regions of ionic liquids composed of imidazolium-based cations with bis(trifluoromethylsulfonyl)amine anion or bromide anion

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凝集した直鎖アルカンのC K端XANES測定とDFT/MD計算による構造解析

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DFT Calculations of Hydrogen Bonds in Sucrose Molecules for XANES Analysis of Sugars

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Total electron yield (TEY) efficiency of sp² and sp³ carbon atoms in the TEY-X-ray absorption near-edge structure (XANES) of 1,4,7,10-alkyltetracenes

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Relationship between Width and Height of π^* Peak in C K-XANES of Graphitic Carbons

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軟X線吸収分光と第一原理計算によるベンズイミダゾベンゾフェナントロリン（BBL）ポリマー膜の化学状態分析と配向性評価（2）；BBLポリマーのバンド計算

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Contribution of edge-carbon atoms and non-benzenoid rings in graphitic carbons to π^* peak profiles in CK-XANES spectra

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第一原理計算による縮合多環芳香族のCK端XANES解析と縮合パターンのモデル化

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軟X線吸収分光と第一原理計算によるベンズイミダゾベンゾフェナントロリン（BBL）ポリマー膜の化学状態分析と配向性評価

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兵庫県立大学　大学院　工学研究科　物質系工学専攻　物質・エネルギー部門　物質制御計測学研究グループ　教授 村松康司　

Chemical-State Analysis of Organic Semiconductors Using Soft X-ray Absorption Spectroscopy Combined with First-Principles Calculation

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広島大学　山中昭司、犬丸啓　名古屋大学　澤博

High-Pressure Synthesis and Structural Characterization of the Type II Clathrate Compound Na_30.5Si₁₃₆ Encapsulating Two Sodium Atoms in the Same Silicon Polyhedral Cages.

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広島大学　山中昭司、犬丸啓

High-pressure synthesis and superconductivity of the Laves phase compound Ca(Al,Si)₂ composed of truncated tetrahedral cages Ca@(Al,Si))₁₂

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広島大学　松田海斗、教授 犬丸啓

Comprehensive Analysis of the Chemical and Structural Transformations of Mg–Al–CO₃ Layered Double Hydroxides with Different Mg/Al Ratios at Elevated Temperatures

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Molecular-Level Pictures of Chemical and Structural Transformations of Mg–Al Layered Double Hydroxide Crystals (Mg/Al = 2) at Elevated Temperatures

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広島大学　教授 犬丸啓

Layered Double Hydroxide Nanoparticles/Microparticles (Mg/Al = 2) as Adsorbents for Temperature Swing Adsorption: Effect of Particle Size on CO₂ Gas Evolution Behavior

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広島大学　田中祐樹、犬丸啓、山中昭司

High pressure synthesis and crystal structure of a ternary superconductor Ca₂Al₃Si₄ containing layer structured calcium sub-network isomorphous with black phosphorus

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広島大学　大学院　工学研究院　物質化学工学部門　教授 都留稔了 / 准教授 吉岡朋久

Molecular dynamics simulation study on characterization of bis(triethoxysilyl)-ethane and bis(triethoxysilyl)ethylene derived silica-based membranes

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Molecular simulation of micro-structures and gas diffusion behaviour of organic-inorganic hybrid amorphous silica membranes

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A molecular dynamics simulation of a homogeneous organic-inorganic hybrid silica membrane

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広島大学　大学院　工学研究科　物質化学システム専攻　山中昭司

Silicon clathrates and carbon analogs: high pressure synthesis, structure, and superconductivity

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High pressure synthesis and properties of ternary titanium (III) fluorides in the system KF-TiF₃ containing regular pentagonal bipyramids [TiF₇]

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Controlled thermal decomposition of NaSi to derive silicon clathrate compounds

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Structure and superconductivity of the intercalation compounds of TiNCl with pyridine and alkali metals as intercalants

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Intercalation and superconductivity in ternary layer structured metal nitride halides (MNX: M = Ti, Zr, Hf; X = Cl, Br, I)

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広島大学　大学院　先進理工系科学研究科　先進理工系科学専攻　松田海斗、准教授 樽谷直紀、教授　犬丸啓

Chemical and Structural Transformations of M–Al–CO₃ Layered Double Hydroxides (M = Mg, Zn, or Co, M/Al = 2) at Elevated Temperatures: Quantitative Descriptions and Effect of Divalent Cations

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分子科学研究所　江原正博

Structures of Bimetallic Copper Ruthenium Nanoparticles: Incoherent Interface and Surface Active Sites for Catalytic Nitric Oxide Dissociation

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北陸先端科学技術大学院大学　教授 寺野稔、准教授 谷池俊明

Structure-Performance Relationship for Dialkyldimethoxysilane as an External Donor in Stopped-Flow Propylene Polymerization Using a Ziegler-Natta Catalyst

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北陸先端科学技術大学院大学　マテリアルサイエンス研究科　准教授 谷池俊明

Truxillic and truxinic acid-based, bio-derived diesters as potent internal donor in Ziegler-Natta catalyst for propylene polymerization

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High-precision molecular modelling for Ziegler-Natta catalysts

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Machine Learning-Aided Structure Determination for TiCl₄-Capped MgCl₂ Nanoplate of Heterogeneous Ziegler-Natta Catalyst

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北陸先端科学技術大学院大学　マテリアルサイエンス研究科　准教授 長尾祐樹

Highly Oriented Sulfonic Acid Groups in a Nafion Thin Film on Si Substrate

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Hydrophobized Plant Polyphenol: Self-Assembly and Promising Antibacterial, Adhesive, and Anticorrosion Coatings

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Proton conductivity enhancement in oriented, sulfonated polyimide thin films

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北陸先端科学技術大学院大学　マテリアルサイエンス研究科　准教授 篠原健一
金沢大学 理工学域 物質化学類 応用化学コース 教授 加納重義　准教授 前田勝浩　准教授 井改知幸

Synthesis of polyisocyanides bearing oligothiophene pendants: higher-order structural control through pendant framework design

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明治大学理工学部応用化学科 永井一清

Helical structures and water vapor sorption properties of carrageenan membranes derived from red algae

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Gas-separation and physical properties of ABA triblock copolymers synthesized from polyimide and hydrophilic adamantane derivatives

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Temperature dependence of methanol and ethanol vapor sorption in polyhedral oligomeric silsesquioxane (POSS) containing methacrylate membranes

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Effects of counter cations on the water vapor sorption properties of alginic acid and alginates

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山梨大学　教授 ドナルド A. トリック

A novel Pt–Co alloy hydrogen anode catalyst with superlative activity, CO-tolerance and robustness

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山梨大学　燃料電池ナノ材料研究センター　センター長・教授 渡辺政廣 / クリーンエネルギー研究センター　センター長・教授 内田裕之 / 教授 犬飼潤治 / 教授 ドナルド A. トリック / 准教授 脇坂暢

Direct STM Elucidation of the Effects of Atomic-Level Structure on Pt(111) Electrodes for Dissolved CO Oxidation

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横浜国立大学大学院工学研究院　機能の創生部門　准教授 稲垣怜史

Control of framework Al distribution in ZSM-5 zeolite via post-synthetic TiCl₄ treatment

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龍谷大学　理工学部　物質化学科　教授 和田隆博

Crystallographic and optical properties of (Cu,Ag)₂ZnSnS₄ and (Cu, Ag)₂ZnSnSe₄ solid solutions

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Crystal structures and band-gap energies of Cu₂Sn(S,Se)₃ (0≤ x ≤1.0) solid solution

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First-principles calculations of diffusion of constituent atoms in CuGaSe₂

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First-principles studies on Cd doping in CuInSe₂ and related compounds during chemical bath deposition of CdS buffer layer

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Crystallographic and optical properties of Cu₂Zn(Sn_1-xGe_x)Se₄ solid solution

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Crystallographic and optical properties of narrow band gap Cu₂GeSe₃ and Cu₂(Sn_1-xGe_x)Se₃ solid solution

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Crystallographic and optical properties of CuInSe₂-ZnSe system

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Crystallographic and optical properties of CuSbS₂ and CuSb(S_1-xSe_x)₂ solid solution

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First-principles study of electronic structure of CuSbS₂ and CuSbSe₂ photovoltaic semiconductors

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Preparation of narrow band-gap Cu₂Sn(S,Se)₃ and fabrication of film by non-vacuum process

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First-principles study on alkali-metal effect of Li, Na, and K in Cu₂ZnSnS₄ and Cu₂ZnSnSe₄

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First-principles study on alkali-metal effect of Li, Na, and K in CuInSe₂ and CuGaSe₂

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Enthalpy of Formation of Various Phases and Formation Energy of Point Defects in Perovskite-Type NaNbO₃ by First-Principles Calculation

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Evaluations of Phases and Vacancy Formation Energies in KNbO₃ by First-Principles Calculation

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First-Principles Studies of Various Crystallographic Phases and Neutral Atomic Vacancies in KNbO₃ and KTaO₃

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Crystallographic Phase Stabilities and Electronic Structures in AgNbO₃ by First-Principles Calculation

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Surface stabilities of various crystal faces of CuInSe₂ and related compounds by first-principles calculation

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First Principles Calculations of Defect Formation in In-Free Photovoltaic Semiconductors Cu₂ZnSnS₄ and Cu₂ZnSnSe₄

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Systematic studies on electronic structures of CuInSe₂ and the related chalcopyrite compounds by first principles calculations

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First-principles calculations on the Zn_1-xMg_xO window layer material for CIS thin film solar cells

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Characteristics of chemical bond and vacancy formation in chalcopyrite-type CuInSe₂ and the related compounds

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Electronic structure of stannite-type Cu₂ZnSnSe₄ by first principles calculations

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Phase stability and electronic structure of In-free photovoltaic semiconductors, Cu₂ZnSnSe₄ and Cu₂ZnSnS₄, by first-principles calculation

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Electronic Structure and Characteristics of Chemical Bonds in CuInSe₂, CuGaSe₂ and CuAlSe₂

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Phase stability and electronic structure of In-free photovoltaic materials, Cu₂ZnSiSe₄, Cu₂ZnGeSe₄ and Cu₂ZnSnSe₄

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First-principles calculations of vacancy formation in In-free photovoltaic semiconductor Cu₂ZnSnSe₄

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First-principles calculation of defect formation energy in chalcopyrite-type CuInSe₂, CuGaSe₂ and CuAlSe₂

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Characteristics of Chemical Bonds in CuInSe2 and its Thin Film Deposition Processes Used to Fabricate Solar Cells

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Phase Stability and Electronic Structure of In-Free Photovoltaic Materials Cu₂IISnSe₄ [II: Zn, Cd, Hg]

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Ternary and multinary Cu-chalcogenide photovoltaic materials from CuInSe₂ to Cu₂ZnSnS₄ and other compounds

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First-principles study on Cd doping in Cu₂ZnSnS₄ and Cu₂ZnSnSe₄

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Structural study of Cu deficient Cu₂(1-x)ZnSnSe₄ solar cell materials by XRD and XAFS

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Structural and optical properties of In-free Cu₂ZnSn(S,Se)₄ solar cell materials

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First-principles study of diffusion of Cu and In atoms in CuInSe₂

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