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最近登録された論文

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2017/06/26

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


2017/06/19

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


2017/06/12

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)アブジット・チャタジー
Selecting strong Brønsted acid zeolites through screening from a database of hypothetical frameworks



2017/02/27

東北大学 工学研究科 応用化学専攻 中川善直
Regioselectivity and Reaction Mechanism of Ru-Catalyzed Hydrogenolysis of Squalane and Model Alkanes


2017/02/27

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マテリアルサイエンス研究論文

(五十音順・敬称略)

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


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

(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


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, ∞)


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


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


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

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


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


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
ダッソー・システムズ・バイオビア(株)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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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・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


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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