NAGASHIMA Umpei | Department of Chemistry, University of Tsukuba

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著作論文

FMO-MO Method as an Initial Guess Generation for SCF Calculation : Case of (-)-Epicatechin Gallate
Spherical Charge Analysis with Ab Initio Wave Functions : Modefied Oxidation Number of Open Shell Molecule, Ch_2
Fragmentation Position Dependency of the Total Energy and Atomic Charge Difference between the Fragment MO Method and Conventional Ab Initio SCF-MO Method. A Case of (-)-Epicatechin Gallate with STO-3G Basis Set
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)
Tables of Topological Characteristics of Polyhedral Graphs with Eight Vertices
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
Molecular Geometry of the Photooxygenation Product of Diphenanthro[5,4,3-abcd:5',4',3'-jklm]perylene

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