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日本コンピュータ化学会 | 論文
- Development of Software SEIZAN for Evaluation of the Reaction Rate Experiment.
- Charge density distribution representation program using Mesa
- Preparation of 3D-Coordinate from Chemical Structural Formula
- Estimation of Boron Isotope Separation Factors by ab initio Molecular Orbital Calculations
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- Generation of Target-Selective Drug Candidate Structures Using Molecular Evolutionary Algorithm with SVM Classifiers
- Application of Reaction Time Accelerating Molecular Dynamic to Modeling of Metallocene-Catalyzed Ethylene/1-butene Copolymerization (宮本明先生退職記念特集号)
- 化学の「難しさ」はコンピュータで乗り越えられるか
- Theoretical Study of Isotope Enrichment Caused by Nuclear Volume Effect
- Stress Tensor of Electron as Energy Density with Spin Vorticity
- Conformational Analysis of Hexakis-DMF Nickel(Ⅱ) Complex on the Basis of Density Functional Theory Computations
- Virtual Device Simulator of Bipolar Photogalvanic Cell
- Visualization of Electrochemical Measurements under Finite Conditions using JAVA and Its Application for Assisted Learning (2)
- アントラ[1,9-b,c : 4,1-b',c']ジクロメンの電子状態とそのエンドペルオキシド体の構造化学
- A Three-Dimensional Representation of Born's Probability Densities of Hydrogen Atomic Orbitals in Glass Blocks
- Electronic Spectral Simulation for Dinuclear Zinc (Ⅱ) Complexes Bridged by a 2,3,5,6-Tetrahydroxy-1,4-benzoquinonate Ion and by a Rhodizonate Ion
- 原油増進回収におけるCO₂/油系溶解現象の分子動力学解析
- Ptクラスター上での水素分子解離 : 反応ポテンシャル面のクラスターサイズ依存性
- 計算されたH₂⁻の基底状態²Σu⁺の構造 : 基底関数依存性
- 1s電子が作る半結合と単結合 : H₂⁺,H₂,HeH⁺,He₂⁺,He₂²⁺の化学結合
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