We varied recombination method of fenetic algorithm (GA), i.e., crossover step, to compare efficiency of these methods, and to find more optimum GA method. In one method (A), we select two conformations(parents) to be recombined by systematic combination of lowest energy conformations, and in the other (B), we select them in a ratio proportional to the energy of the conformation. Second variation lies in how to select crossover point. First, we select it randomly(1). Second, we select range of residues where internal energy of the molecule does not vary for more than two residues, select randomly among such regions, and we select either thr first (2a) or the second residue (2b) from the N-terminal side, or the first (2c) or the second residue (2d) from the C-terminal side in the selected region for crossover point. Third, we select longest such hregion, and select such residue(as cases 2) (3a, 3b, 3c or 3d) of the region. These methods were tested in a 2-dimensionl lattice system for 8 different sequences (the same ones used by Unger and Moult., 1993). Results show that compared to Unger and Moult's result(UM) which corresponds to B-1 case, our B-1 case performed similarly in overall. There are many cases where our new methods performed better than UM for some different sequences. When cooling factor affecting higher energy conformation to be accepted in Monte Carlo step was reduced, our B-1 and other cases performed better than UM; we found lower energy conformers, and found same energy conformers in a smaller steps. We discuss importance of cooling factor variation in Monte Carlo simulations of protein folding for different proteins. (A) method tends to find the minimum conformer faster than (B) method, and (3) method is superior or at least equal to (1) method.

The bulk photopolymerization of methyl methacrylate(MMA) with bis(silane)s such as 1,4-$C_6H_4(SiH_3)_2$ (1) and 1,4-$C_6H_4(SiH_2Me)_2$ (2) was performed to produce poly(MMA)s possessing the corresponding bis(silyl) moiety as an end group. For the bis(silane)s, while the polymerizaiton yields and the polymer molecular weights decreased, the TGA residue yields and the relative intensities of Si-H IR stretching bands increased as the relative bis(silane) concentration over MMA increased. The polymerizaion yield, polymer molecular weight, and TGA residue yield of MMA with 1 were found to be higher than those with 2. The bis(silane)s appears to influence significantly upon the photopolymerization of MMA as both chain initiation and chain transfer agents.

The photoluminescence and cathodoluminescence of $SrGa_2S_4:EU$ phosphor were optimized with the process and chemical variables (activators, fluxes and reaction temperature) used in solid state reaction. Firing the powder with flux at $800^{\circ}C$ for 2hr gave the highest photoluminescence efficiency under near-UV excitation and the highest cathodoluminescence efficiency of 20.1 lm/W at 2 kV and 33.3 lm/W at 10 kV. The suitability of $SrGa_2S_4:EU$ for application as a phosphor in LCDs and FEDs is discussed.

The B3LYP method based on the density functional theory(DFT) is shown to be much better than the ab initio MP2 method for structural determination of diphosphadithiatetrazocine systems having transannular S--S bonding. The presence of bonding between the two sulfur atoms across the cyclic ring is theoretically confirmed in the case of the neutral diphosphadithiatetrazocine. The S--S dobding disappears in the ionized species. The planarity of the dicationic heterocyclic ring system turns out to be closely associated with the $\pi-electron$ delocalization over the entire ring as well as the N-S-N bonds, which become stiffened upon ionizaiton. In the case of dianionic species, the chair-boat and chair conformers are nearly degenerate and far more stable than the crown conformer.

The cerium ion intercalated aluminosilicate was prepared by ion exchange reaction between $Na^+$ in montmorillonite and $Ce^{+4}$ in aqueous solution. The X-ray absorption near edge structrure(XANES) analyses indicate that the $Ce^{+4}$ ions are partially reduced to the $Ce^{+3}$ ones during the intercalation into layered aluminosilicate due to a charge transfer between host and intercalant. From the EXAFS analysis, two different (Ce-O) bonding pairs could be characterized with the distances and coordination numbers of 2.31 $({\pm}0.02){\AA}$ ${\times}$ 8.2 $({\pm}1.5)$ and 2.66 $({\pm}0.02){\AA}$ ${\times}$ 2.7 $({\pm}1.0)$, respectively, with the oxygen atoms as the first nearest neighbor, and two (Ce-Ce) pairs at 3.78 ${\AA}$ as the second neighbor. It is therefore concluded that the most probable Ce-species stabilized in the interlayer space of aluminosilicate after the intercalation is the tetrameric Ce-polyoxy/hydorxy cations with the mixed valent state of 0.75 $Ce^{+4}$.0.25 $Ce^{+3}$.

Molecular dynamics simulation studies for thermotropic liquid crystalline systems conposed of rodlike molecules with 6 Lennard-Jones interaction sites wre performed in NPT ensemble. Within the range of temperature studied, the system exhibited isotropic and smectic phase. For the characterization of the smectic phase, we examined the structure of the liquid crystalline phase via the radial distribution function, its longitudinal and transverse components to the director, and other orientational correlation function, its longitudinal and transverse components to the director, and other orientational correlation functions. In the smectic A phase, our results showed a large anisotropy in translational motion (i.e.,$D_⊥ >> D_∥$), and the decay of the collective orientational correlation function of rank two became slower than that of the single particle orientational correlation function of rank one. Comments on the spontaneous growth of orientational order directly from the isotropic phase are given.

Layered $K_2NiF_4$type ($C_nH_{2n+1}NH_3)_2PbCl_4$(n=6, 8 and 10) system, or alkylammonium tetrachloroplumbate compound, has been synthesized from $PbCl_2$ and $C_nH_{2n+1}NH_3Cl$ solutions under argon ambient pressure for 12hrs at $90^{\circ}C$. The crystal structure of the compound has been analyzed using X-ray powder diffaction in the range of $5^{\circ}{\leq}2{\theta}{\leq}55^{\circ}$, and all samples assigned to an orthorhombic system. Local distances of the Pb-Cl bond have been determined by Pb $L_{III}$-edge extended X-ray absorption fine structure (EXAFS) spectroscopy. The vibration modes of alkylammonium chains and the absorpton peaks of an excition have been examined by FT-IR and UV-Vis. reflectance spectra, respectively. The phase transition temperatures of the compounds have been studied by using DSC. According to the thermal analysis, two phase transition temperatures have been observed in the compositons of n=8 and 10.

Polynucleotide analogues containing pyrimidine (uracil and thynime) bases, $poly[(1'{\beta}-uracil-1-yl-2'.5'-dideoxy-D-glycero-pent-4'-enofuranose)-alt-(maleic$ acid)] (12) and $poly[(1'-{\beta}-thymin-1-yl-2'5'-dideoxy-D-glycero-pent-4'-enofuranose)-alt-(maleic$, acid)] (15), were synthesized by the altermating copolymerization of relevant nucleosied derivatives and maleic anhydride, and the subsequent hydrolysis. The polymers had quite similar structures to the natural polymes and were soluble in water, They showed high hypochromicities up to 49% and excimer fluorescence due to the base stacking, and polyelectrolyte behavior. Since the polymers had compact structrures, depyrimidinations, the release of pyrimidine bases from the polymer backbone, occurred in aqueous solutions with higher rates compared with those of the natural polymers.