• Proceedings of the Korean Institute of Information and Commucation Sciences Conference
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• 2001.05a
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• pp.341-344
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• 2001

We investigate the electronic structure of perovskite PbTiO$_3$ and the microscopic origin of the ferroelectric lattice instability through first-principles pseudopotential calculations. We examine pseudo Jahn-Teller effect to discuss the lattice instability. The JT effect is caused by the hybridization of the p-orbitals of O atoms and d-orbital of Ti atom. We find the JT effect is most significant at Brillouin zone renter.

• Journal of the Institute of Electronics Engineers of Korea SD
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• v.44 no.11
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• pp.56-64
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• 2007

We developed the first automatic design system targeting a promising hybrid CMOS-Nanoelectronics Architecture called CMOL. The CMOL architecture uses NOR gates to implement combinational logic. In this hybrid CMOS-nanoelectronics architecture, logical functions and the interconnections share the nanoelectronics hardware resource. Towards automating the CMOL physical design process, we developed a model for the CMOL architecture, formulated the placement and routing problems for the CMOL architecture subject to the unique CMOL specific constraints, and solved it by combining a placement algorithm with a gate assignment algorithm in a loop. We validated the proposed approach by implementing several industrial strength designs.

• Journal of the Korean Chemical Society
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• v.55 no.1
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• pp.7-13
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• 2011

As an aid towards improving the treatment of exchange and correlation effects in electronic structure calculations, it is desirable to have a clear picture of concepts of exchange-correlation functionals in computational calculations. For achieving this aim, it is necessary to perform different theoretical methods for many groups of materials. We have performed hybrid density functional theory (DFT) methods to investigate the density charges of atoms in rings and cages of carbon nanotube. DFT methods are engaged and compared their results. We have also been inclined to see the impression of exchange and correlation on nuclearnuclear energy and electron-nuclear energy and kinetic energy. With due attention to existence methods, B3P86, B3PW91, B1B96, BLYP and B3LYP have used in this work.

• Computational Structural Engineering
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• v.4 no.1
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• pp.109-120
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• 1991

This paper introduces a geometric modelling system adopted in a newly developed preprocessor for finite element analysis of three dimensional structures. The formulation is characterized by hierachical construction of structural model which consists of control points, curves, surfaces and solids. Various surface and solid modelling schemes based on blending functions and boundary representation are systematized for finite element mesh generation. The modelling system is integrated with model synthesis and operations which facilitate modelling of complex structures.

• Journal of Ocean Engineering and Technology
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• v.14 no.2
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• pp.1-6
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• 2000

Wave energy absorption by a flap equipped with a harbor in a water of finite depth is studied. The wave potential is calculated by a hybrid integral equation consisting of Green integral equations associated with Rankine and Kelvin Green functions. The absorbed wave energy is calculated by both the near-field and far-field methods. The present methods can be used for the design of a flap-harbor wave energy absorber since the numerical results by the two methods are in good agreement.

• Journal of Korean Society of Coastal and Ocean Engineers
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• v.23 no.3
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• pp.258-264
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• 2011

A MCS technique is represented to stochastically analyze the uncertainties of wave forces exerted on the upright sections of composite breakwaters. A stochastical models for horizontal and uplift wave forces can be straightforwardly formulated as a function of the probabilistic characteristics of maximum wave height. Under the assumption of wave forces followed by extreme distribution, the behaviors of relative wave forces to Goda's wave forces are studied by the MCS technique. Double-truncated normal distribution is applied to take the effects of uncertainties of scale and shape parameters of extreme distribution into account properly. Averages and variances of relative wave forces are quantitatively calculated with respect to the exceedance probabilities of maximum design wave height. It is found that the averages of relative wave forces may be decreased consistently with the increases of the exceedance probabilities. In particular, the averages on uplift wave force are evaluated slightly larger than those on horizontal wave force, but the variations of coefficient of the former are adversely smaller than those of the latter. It means that the uncertainties of uplift wave forces are smaller than those of horizontal wave forces in the same condition of the exceedance probabilities. Therefore, the present results could be useful to the reliability based-design method that require the statistical properties about the uncertainties of wave forces.

• Journal of the Korean Chemical Society
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• v.54 no.4
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• pp.363-373
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• 2010

Computational studies were carried out on the opiates morphine, heroin, codeine, pentazocine, and buprenorphine, under the density functional theory. The geometric parameters of the pharmacophore and substituents were evaluated at the B3LYP/6-31+G(d) level of theory. The electronic structure calculations were performed using the same hybrid functional at the B3LYP/6-311++G (d,p) level of theory. The atomic charges were obtained by Mulliken population analysis. Given the reported biological activity, calculated partition coefficients, and electronic and geometric analysis, pentazocine and buprenorphine were chosen as models for proposed analogues. These analogues were then studied and compared with the model molecules. The study reveals that the geometry and electronic structure of the pharmacophore remains consistent in the presence of different substituents. Because the proposed analogues preserve the studied properties of the model molecules, it is likely that these analogues display biological activity.

• The Journal of Korean Institute of Communications and Information Sciences
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• v.19 no.12
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• pp.2353-2363
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• 1994

This paper is concerned with the design of a robust digital controller using reduced-order observer on a robotic manipulator under the disturbance. In most cases of robotic manipulator since all state vectors are not measurable, the unmeasurable state vectors must be estimated or reconstructed. Other problems are caused by the nonlinear element like as nondifferentiable Coulomb friction, disturbance due to the gravitational pull, and the torsional spring effect of a link between the drive motor and the manipulator arm. The controller is based on feeding back the observable variables and the estimated state variables which are generated by the observer, and augmenting the system by additional discrete integrators. The feedback gain parameters are obtained by first applying the optimal control theory and then readjusting the feedback parameters to eliminate the limit cycle by using describing Function for nonlinear hybrid system.

• Journal of the Korean Chemical Society
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• v.26 no.5
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• pp.265-273
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• 1982

The effect of ${\pi}$ bonds on the calculated dipole moments for square planar and tetrahedral [M(II)$O_2S_2$]] type complexes has been investigated by two different approaches. One is the approximate molecular orbital method based on the assumption that the mixing coefficient CM of the valence basis sets for the central metal ion and the appropriate ligand orbitals is equal for all ${\sigma}$ and ${\pi}$ bonding molecular orbitals. The other is the more refined calculation based on the semiempirical LCAO-MO method. If ${\sigma}$ bonds only are assumed to be formed, the calculated dipole moments for square planar and tetrahedral complexes are lower than those of the experimental values. If the contribution of ${\pi}$ bonds to the calculated dipole moments are fully considered, the calculated dipole moments for both square planar and tetrahedral [M(II)$O_2S_2$]] type complexes are higher than the experimental values. However if ${\pi}$ bonds are assumed to be delocalzed, the calculated dipole moments for tetrahedral [M(II$O_2S_2$]] type complexes fall in the range of the experimental values, but those for square planar complexes deviate from the experimental values. These results suggest that [M(II)$O_2S_2$]] type complexes may have the tetrahedral structure in inert solvent solution. This structure is in agreement with the experimental one. The calculated dipole moments for tetrahedral [M(II)$O_2S_2$]] type complexes indicate that the contribution of ${\pi}$ bonds to the calculated dipole moments may not be neglected.

• Journal of the Korean Chemical Society
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• v.34 no.1
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• pp.37-43
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• 1990

An effect of the spin-orbit coupling interaction of ligand orbitals and the intermixing │3d 〉and│4p > transition metal atomic orbitals on the ground state for a 3$d^9$ system in a strong crystal field of tetragonally distorted tetrahedral symmetry that belongs to the $D_{2d}$ point group has been investigated in this work, applying the degenerate perturbation theory. An LCAO-MO analysis in terms of the known energies of the d-d transitions for the tetragonally distorted $CuCl_4^{2-}$ ion in a single crystal of$Cs_2CuCl_4$shows that the covalent mixing of Cu 3d and ligand Cl 3p orbitals decreases dramatically with increasing Cu 4p contribution. The extent of effect on the energy level splitting for the ground state by the spin-orbit coupling interaction of ligand orbitals decreases significantly in orderTEX>$\Gamma_7(E)\;\to\;\Gamma_6(E)\; >\;\Gamma_7(B_2)\;\to\;\Gamma_6(E)\; >\;\Gamma_7(B_2)\;\to\;\Gamma_7(E)$.