Mu Shik Jhon

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Semiempirical quantum mechanical treatments are applied to the ethylenediamine di-cation, mono-action, and neutral molecule by the use of the extended Huckel theory.The minimum energies of conformations of molecules for rotation about the CH(2)-CH(2) axis is found. The theoretical predictions for the conformation with minimum values. The importance of the(More)
The parameters for an empirical point charge calculation method, Mulliken Population Constrained Potential Derived-Modified Partial Equalization of Orbital Electronegativity (MPCPD-MPEOE) method, for hypervalent sulfur, phosphorus, and the atoms bonded to these atoms, were determined. A new empirical method, MPCPD, which has inherent advantages over both(More)
Water structure around hydrophilic adsorbents is expected to differ from normal water structure. In some cases, a change of water structure seems to significantly affect phenomena involved in water-adsorbent systems. To investigate this, we have performed molecular dynamic simulations of three systems, water between (111) surfaces of Pt, water between (100)(More)