• Journal of the Korean Chemical Society
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• v.56 no.2
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• pp.195-200
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• 2012

In this study we present a new approach for computing the partial atomic charge derived from the wavefunctions of molecules. This charge, which we call the "y_charge", was calculated by taking into account the energy level and orbital populations in each molecular orbital (MO). The charge calculations were performed in the software, which was developed by us, developed using the C# programming language. Partial atomic charges cannot be calculated directly from quantum mechanics. According to a partitioning function, the electron density of constituent molecular atoms depends on the electrostatic attraction field of the nucleus. Taking into account the Boltzmann population of each MO as a function of its energy and temperature we obtain a formula of partial charges.

• Archives of Plastic Surgery
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• v.35 no.6
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• pp.675-679
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• 2008

Purpose: In the orbital floor fracture, sensory impairment due to the damage of the infraorbital nerve is one of the most common symptom and complication. In this report, we have the assumption that tailoring of $medpor^{(R)}$ for decompression may have correlations to the damage and regeneration of the nerve. Methods: Among patients who had open reduction for pure orbital floor fracture in our hospital from March 2005 to March 2008, we selected 80 cases. In 40 cases, we inserted tailored $medpor^{(R)}$, and in other 40 cases, non-tailored $medpor^{(R)}$ was inserted. Patient's reports were obtained and analyzed, and the pin-prick test and the 2-point discrimination test on the infraorbital nerve regions were done for testing the sensory impairments. Results: The results show that the patients who adopted sculpture of $medpor^{(R)}$ showed higher tendency of recovery of sensory impairments in the patient's subjective report, static touch sensation, static two point discrimination using. And in postoperative 3 months, there are statistically significant recovery of sensory symptoms, signs and the result of sensory tests. Conclusion: From these results, tailored $medpor^{(R)}$ in reconstruction of orbital wall fracture may improve recovery of sensory impairments for decreasing of compression of infraorbital nerve.

• The Bulletin of The Korean Astronomical Society
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• v.35 no.1
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• pp.52.1-52.1
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• 2010

The relationship between orbital periods of cataclysmic variables (CV) and mass-loss rates of their donor stars is an important subject of theoretical researches. The observed donor's radii are oversized in comparison with those of isolated unperturbed stars of the same mass, which is thought to be a consequence of the mass-loss. Using the empirical mass-radius relation of CVs and the Hayashi theory for changes in effective temperature, orbital period, and luminosity of the donor with the stellar radius, we find the mass-loss rate of CVs as a function of the orbital period P. The derived mass-loss rate is more or less constant at 10-9.6-10-10M$\odot$ yr-1 with P above 90 minutes and declines very rapidly with P below 90 minutes, reaching 10-10.3-10-11.7M$\odot$ yr-1 when P is close to the minimum period. The turnaround behavior of the mass-loss rate shape with P near the minimal period is much less pronounced than suggested by earlier numerical models, making observational detection of the turnaround highly unlikely. When applied to our new results, SDSS 1035, 1507, 1501 and 1433 systems, previously known as post-bounce CVs, are more likely to be systems that have yet to reach the minimal period.

• Journal of the Korean Mathematical Society
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• v.37 no.5
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• pp.657-664
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• 2000

A new concept of stability that includes Lyapunov and orbital stabilities and leads to concepts in between them is discussed in terms of a given topology of the function space. The criteria for such new concepts to hold are investigted employing suitably Lyapunov-like functions and the comparison principle.

• Progress in Superconductivity
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• v.11 no.2
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• pp.135-140
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• 2010

We propose a variational wave function for the ground state of the magnetic heavy fermion (HF) systems, in which both the Kondo and the RKKY interactions are variationally incorporated and the local f-orbital state exists as a linear combination of a full local moment state and a fully compensated state (mixed wave state). We describe the mechanism for the mixed wave ground state based on the large-N treatment of the Kondo lattice Hamiltonian added with RKKY interaction. With the mixed wave ground state we can explain several puzzling experiments in magnetic HF compounds such as a small value of local moment, coexistence of the antiferromagnetic (AFM) and the paramagnetic (PM) phases, local quantum criticality, etc.

• Textile Coloration and Finishing
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• v.21 no.5
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• pp.35-40
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• 2009

Computational calculations of molecular orbital and electrochemical redox/oxidation potentials are of very importance to determine the compound properties. The energy levels of molecular orbital were calculated by the density function theory (DFT) with exchange correction functional of local density approximation (LSA) based on the Perdew-Wang (PWC) setting and cyclic voltammetry.

• Bulletin of the Korean Chemical Society
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• v.16 no.10
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• pp.915-923
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• 1995

The parameters for an empirical net atomic charge calculation method, Modified Partial Equalization of Orbital Electronegativity (MPEOE), were determined for the atoms in organosilicon compounds and zeolites. For the organosilicon family, the empirical parameters were determined by introducing both experimental and ab initio observables as constraints, these are the experimental and ab initio dipole moments, and the ab initio electrostatic potential of the organosilicon molecules. The Mulliken population was also introduced though it is not a quantum mechanical observable. For the parameter optimization of the atoms in the aluminosilicates, the dipole moments and the electrostatic potentials which calculated from the 6-31G** ab initio wave function were used as constraints. The empirically calculated atomic charges of the organosilicons could reproduce both the experimental and the ab inito dipole moments well. The empirical atomic charges of the aluminosilicates could reproduce the ab initio electrostatic potentials well also.

• Journal of Astronomy and Space Sciences
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• v.22 no.4
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• pp.353-362
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• 2005

We performed a new high-resolution spectroscopy of AG Vir for 4 nights from 25 March 2004 using the BOES (Bohyunsan Optical Echelle Spectrograph) attached to the 1.8-m reflector at Bohyunsan Optical Astronomy Observatory, and obtained a total of 59 spectra where all orbital phases are covered. To get the radial velocities of the binary system, both method of the CCF (Cross-Co..elation Function)and the BF (Broadening Function) were applied to the analysis of all the observed spectra. From these, the CCF could calculate the radial velocities of the primary star alone, while the BF could determine those of the primary and the secondary components. New absolute dimensions were deduced with the combination of our spectroscopic orbital elements ($K_1=90.5km/s$와 $K_2=258.8$) and the photometric solutions of Bell, Rainger, & Hilditch (1990): $A_1,=1.99M_\bigodot,\;M_2=0.62M_\bigodot,\;R_1=2.21R_\bigodot,\;R_2=1.36R_\bigodot,\;L_1=13.17L_\bigodot,\;and\;L_2=3.47L_\bigodot$. Our absolute parameters are larger and brighter than those derived from Bell, Rainger, & Hilditch (1990). We re-analyzed all the previous radial-velocity curves of AG Vir and, as a result, can see that its system velocity scatters largely up to ${\pm}8km/s$. However, we, at present, cannot determine this as the light-time effect due to the third body, which was suggested as a cause of the orbital period changes by Qian (2001).

• Fisheries and Aquatic Sciences
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• v.22 no.6
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• pp.12.1-12.8
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• 2019

Background: Wild fish populations stock is continuously diminishing in the Indo-Ganges river basin, and the population status of most fishes is unidentified. The identification of the population status and the conservation of commercially important and endemic wild fish populations in this region are crucial for the management. The aim of this paper was to identify the population status of Cirrhinus reba, a promising aquaculture but vulnerable species in the Indo-Ganges river basin in Bangladesh. Methods: C. reba samples were collected from four isolated populations of the Brahmaputra (n = 30), the Padma (33), the Karatoya (31), and the Jamuna Rivers (30) in Bangladesh, and the population status was evaluated using morphometric and landmark comparisons. Data were analyzed with the Kruskal-Wallis test, univariate analysis, discriminant function analysis, and the formation of a dendrogram. Results: Three meristic characters (Pectoral fin rays, caudal fin rays, scale in lateral lines), four morphometric characters (head length, pre-orbital length, post-orbital length, maximum body depth), and truss measurement (4-7) were significantly different among the stocks. The step-wise discriminant function analysis retained 15 variables from morphometric and landmark measurements that significantly differentiated the populations based on the constructed DFI and DFII. Discriminate function analysis also showed that 91.2% of the original groups were classified into their correct samples. The cluster analysis of Euclidean distances placed the Jamuna population in one cluster and the Brahmaputra, the Padma, and the Karatoya populations in the second one. Conclusion : Morphological differences among the stock were probably due to different ancestral origin. This is the first report about population status of C. reba in their natural habitat of the Indian subcontinent. Further genetic studies and the evaluation of environmental impact on C. reba populations in Bangladesh are suggested to support our findings.

• Journal of the Korean Society for Aeronautical & Space Sciences
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• v.45 no.10
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• pp.881-891
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• 2017

In this paper, we described the new TLE(Two Line Elements) generation method based on the compansation technique by using past TLEs(Two Line Elements) released by JSpOC(Joint Space Operation Center) in USA to reduce the orbit prediction error for long duration of SGP4(Simplified General Perturbations 4) which is a simplifed and analytical orbit propagator. The orbital residuals the orbital difference between two ephemeris for the first TLE only and for the all TLEs updated by JSpOC for the past some period was applied for this algorithm instead of general orbit determination software. Actually, in these orbital residuals, the trend of orbit prediction error from SGP4 is included. Thus, it is possible to make a simple residual function from these orbital residulas by using the fitting process. By using these residual functions with SGP4 prediction data for the currnet TLE data, the compansated orbit prediction can be reconstructed and the orbit prediction error for long duration of SGP4 is also reduced. And it is possible to generate new TLE data from it. In this paper, we demonstraed this algorithm in simple simulation, and the orbital error is decreased dramatically from 4km for the SGP4 propagation to 2km for it during 7 days as a result.