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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


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



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


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
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


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


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




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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

A DFT Study of Bond Dissociation Trends of Perfluorosulfonic Acid Membrane

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

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

A Metal-Organic Framework as an Electrocatalyst for Ethanol Oxidation

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

九州大学 応用力学研究所 准教授 寒川義裕


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

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, ∞)


Rapid prediction of molecule arrangements on metal surfaces via Bayesian optimization

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

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

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

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

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

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

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

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

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

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

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

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

Fluorous Nanodroplets Structurally Confined in an Organopalladium Spher

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

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

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

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

Protein encapsulation within synthetic molecular hosts

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

Self-Assembly of M24L48 Polyhedra Based on Empirical Prediction

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

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

Self-assembled Inverse Dendrimer

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

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

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

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

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

Coronene Nanophase within Coordination Spheres: Increased Solubility of C60

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

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

Minimal Nucleotide Duplex Formation in Water through Enclathration in Self-Assembled Hosts

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

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

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

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

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

鳥取大学 教授 片田直伸

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


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

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

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


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

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

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

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

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

龍谷大学 理工学部 物質化学科 教授 和田隆博

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

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

First-principles calculations on the Zn1-xMgxO window layer material for CIS thin film solar cells

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

Electronic structure of stannite-type Cu2ZnSnSe4 by first principles calculations

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

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

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

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

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

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

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

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

First-principles study on Cd doping in Cu2ZnSnS4 and Cu2ZnSnSe4

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

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

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

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

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

First-principles calculations of diffusion of constituent atoms in CuGaSe2

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

Crystallographic and optical properties of Cu2Zn(Sn1-xGex)Se4 solid solution

Crystallographic and optical properties of narrow band gap Cu2GeSe3 and Cu2(Sn1-xGex)Se3 solid solution

Crystallographic and optical properties of CuInSe2-ZnSe system

Crystallographic and optical properties of CuSbS2 and CuSb(S1-xSex)2 solid solution

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

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

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

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

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

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

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

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

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




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