Ishimoto Takayoshi | Research Institute For Computational Science National Institute Of Advanced Industrial Science And T
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Research Institute For Computational Science National Institute Of Advanced Industrial Science And T | 論文
- Molecular Structure Optimization and Molecular Dynamics Using Hamiltonian Algorithm : Structure of Benzodiazepine Minor Tranquilizers : Towards Non-Empirical Drug Design
- 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
- FMO-MO Method as an Initial Guess Generation for SCF Calculation : Case of (-)-Epicatechin Gallate
- 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