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We report a high-pressure orthorhombic KHg 2-type polymorph ͑space group Imma, 4 f.u./cell͒ of MgB 2 stable above 190 GPa predicted through ab-initio evolutionary simulations. The formation of this new phase results from the strong out-of-plane distortions of the two-dimensional honeycomb boron sublattice of the low-pressure AlB 2-type structure creating a(More)
In this paper, we propose an architecture that extends the Object-Oriented Database (OODB) system architecture by adding domain specific additional layers to manage protein structure data. The two layers introduced above OODB are Protein-QL, domain-specific query language and Protein-OODB, a domain-specific data layer. This architecture is designed(More)
Structure of fucoidan from sea cucumber Acaudina molpadioides (Am-FUC) was investigated in this study. Low molecular weight polysaccharide of Am-FUC (Am-LMW) was prepared by enzymatic degradation and assayed by nuclear magnetic resonance. According to the structure of Am-LMW, and referring to previously reported information of Am-FUC oligosaccharides, the(More)
Antarctic krill (Euphausia superba) has been widely studied and extensively recognized as a target for commercial fishing. In this study, Antarctic krill chitin was extracted from defatted Antarctic krill shell, and its crystalline structure and thermal properties were characterized by employing Fourier transform infrared spectroscopy, X-ray diffractometry,(More)
We have developed a method for crystal structure prediction from " scratch " through particle-swarm optimization ͑PSO͒ algorithm within the evolutionary scheme. PSO technique is different with the genetic algorithm and has apparently avoided the use of evolution operators ͑e.g., crossover and mutation͒. The approach is based on an efficient global(More)
Water ice dissociates into a superionic solid at high temperature (>2,000 K) and pressure, where oxygen forms the lattice, but hydrogen diffuses completely. At low temperature, however, the dissociation into an ionic ice of hydronium (H(3)O)(+) hydroxide (OH)(-) is not expected because of the extremely high energy cost (~1.5 eV) of proton transfer between(More)
We have developed an efficient method for cluster structure prediction based on the generalization of particle swarm optimization (PSO). A local version of PSO algorithm was implemented to utilize a fine exploration of potential energy surface for a given non-periodic system. We have specifically devised a technique of so-called bond characterization matrix(More)
We adopt a global optimization method to predict two-dimensional (2D) nanostructures through the particle-swarm optimization (PSO) algorithm. By performing PSO simulations, we predict new stable structures of 2D boron-carbon (B-C) compounds for a wide range of boron concentrations. Our calculations show that: (1) All 2D B-C compounds are metallic except for(More)