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Research Institute For Computational Sciences National Institute Of Advanced Industrial Science And | 論文
- Geometrical and Kinetic Isotope Effects on R-H(D)…R Type Intramolecular Hydrogen Bonds (R = CH_2, NH, and O) Using a Multi-Component Molecular Orbital Method
- 大規模分子の分子軌道計算 : Lysozyme とモデルDNA分子の分子軌道
- FMO-MO Method as an Initial Guess Generation for SCF Calculation : Case of (-)-Epicatechin Gallate
- 大規模固有値問題のmaster-worker型並列解法(数値計算)
- FMO-MO法による大規模分子軌道計算(数値シミュレーション)
- FMO-MO 法による大規模分子軌道計算(計算科学の基盤技術とその発展)
- FMO-MO法における大規模分子軌道計算 : 解くべき固有値問題の特徴(行列・固有値問題における線形計算アルゴリズムとその応用)
- 大規模分子軌道計算における解くべき固有値問題の特徴
- 高次元アルゴリズム (HA : Hamiltonian Algorithm) を用いた Enkephalin の立体構造の分子動力学的研究 : HAに現れる mixing 係数の効果
- 2P080 Reaction Mechanism of Nitric Oxide Reductase Cytochrome P450nor from Fusarium oxysporum
- 水溶液中でのHCN重合経路に対する量子化学研究
- 9033 大規模固有値問題のグリッド環境向き並列解法(GS-D 一般セッション(行列計算))
- S1d1-7 DNA and Estrogen Receptor Interaction Revealed by the Fragment Molecular Orbital Method(S1-d1: "Structure and Function of Weak Interactions in Protein Molecules",Symposia,Abstract,Meeting Program of EABS & BSJ 2006)
- Computational Study of Excited-State Intramolecular-Proton-Transfer of o-Hydroxybenzaldehyde and Its Derivatives
- Dependence of Chemical Shift Difference on Core-Level
- Single-Component Molecular Metals as Multiband π-d Systems(Condensed matter: electronic structure and electrical, magnetic, and optical properties)
- Electronic Structures of Single Component Molecular Metals Based on Ab initio Calculation(Condensed matter: electronic structure and electric, magnetic, and optical properties)
- Ab Initio MO-MD Simulation Based on the Fragment MO Method : A Case of (-)-Epicatechin Gallate with STO-3G Basis Set
- Difference in the Potential Energy Surfaces from the Fragment MO Method and Conventional Ab Initio SCF-MO Method : A Case of a Surface for Ring Rotation of (-)-Epicatechin Gallate Using the STO-3G Basis Set
- P-65 BIOMIMETIC OXIDATIVE DIMERIZATION FORMING EPOXYTWINOL A AND ITS COMPUTATIONAL ANALYSIS