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日本コンピュータ化学会 | 論文
- A chemical kinetics program for the analysis of reaction mechanism in combustion.
- Dynamics of the DNA open state based on ab initio method
- A Display of Biopolymer Using Virtual Reality Modeling Language.
- Development of a Molecular Graphics Program on Sun Workstation. (2).
- Evaluation of Two Center Electron Repulsion Integral New-.GAMMA. for the PPP Molecular Orbital Calculation of p-Band of cata-Condensed Polycyclic Aromatic Hydrocarbons.
- Development of NEural network simulator for structure-activity COrrelation of molecules: Neco(2). The structure-activity relationship between 13C-NMR chemical shifts and the carcinogenicity of polycyclic aromatic hydrocarbons(PAH).:The structure-activity
- 解説 ダイオキシン分解反応に対する計算化学の展開
- Surface Energy Calculation of Face Centered Cubic Lattice Metals.
- Catalytic behavior of inorganic acid in Beckmann rearrangement
- Solvent structure effect on the formation of oxidation active species over TS-1
- Development of NEural network simulator for structure-activity COrrelation of molecules: Neco.
- Exhaustive Parallel Conformational Search of Pyrethroids and Structure Similarity Study.
- Development of NEural network simulator for structure-activity COrrelation of molecules:Neco. (3). Performance Evaluation of Self-organized Network and Perceptron.:Performance Evaluation of Self-organized Network and Perceptron
- Neural Network Reproduction of Time Series Data with Varying Amplitudes and Frequencies.
- Computing Methods for the Auxiliary s-type Integrals [0](m) by a Molecular Orbital Special-Purpose Machine MOEngine
- Materials Design of Lithium Ion Rechargeable Battery by Quantum-Chemical Calculation.
- The Effect of Temperature on Promotion of the Oxidation of Nitric Oxide and Propene by the Thermal Decomposition of Peroxyacetyl Nitrate (PAN) under Dark Conditions:An Approach by Computer Simulation
- Study of the Interaction of Ethanol with the Bronsted and Lewis Acid Sites on Metal Oxide Surfaces Using the DV-X.ALPHA. Method.
- A Program for Numerical Integration of Reaction Rate Laws on the Basis of the Runge-Kutta Method.
- A Computational Chemical Investigation of the Dehydration and Dehydrogenation of Ethanol on Oxide Catalysts.