• 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.

• Bulletin of the Korean Chemical Society
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• v.34 no.6
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• pp.1771-1778
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• 2013

For the excited states of a hydrogen molecule up to n = 3 active spaces, potential energy curves (PECs) are obtained for values of the internuclear distance R in the interval [0.5, 10] a.u. within an accuracy of $1{\times}10^{-4}$ a.u. (Hartree) compared to the accurate PECs of Kolos, Wolniewicz, and their collaborators by using the multi-reference configuration-interaction method and Kaufmann's Rydberg basis functions. It is found that the accuracy of the PECs can be further improved beyond $1{\times}10^{-4}$ a.u. for that R interval by including the Rydberg basis functions with angular momentum quantum numbers higher than l = 4.

• Bulletin of the Korean Chemical Society
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• v.24 no.6
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• pp.717-722
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• 2003

The structure, force field and vibrational spectra of triphenylene are studied by $B3LYP/6-31G^*$(5d) level of theory. The results are compared to those of the related system, phenanthrene. The scale factors in nonredundant local coordinates obtained after fitting the DFT frequencies to the experimental numbers of phenanthrene-$d_0 and -d_{10}$ are transferred to predict the spectra and assignment of triphenylene for in-plane modes. The frequencies based on scaling methodology due to Lee et al. are also obtained. These frequencies are compared with the predicted numbers based on scale factors from phenanthrene. Probable assignment for out-of-plane modes is proposed based on simple scaling of Scott and Radom (scale factor 0.9614) as well as by scaling methodology by Lee et al.

• Proceedings of the KSME Conference
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• 2004.11a
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• pp.1236-1240
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• 2004

Thermal vacuum test for satellites should be performed before launch to verify the feasibility of satellites' operation in a harsh space environment which is represented as an extremely cold temperature and vacuum condition. A large space simulator(${\Phi}8m{\times}L10m$) has been demanded to accomplish the thermal vacuum test for the huge satellites designed in compliance with the national space program of Korea. In this paper, the design and calculation of thermal shroud which is the core part of large space simulator were discussed. The characteristics of the large space simulator being constructed at Korea Aerospace Research Institute(KARI) were depicted.

• Textile Coloration and Finishing
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• v.24 no.3
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• pp.158-164
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• 2012

Rhodamine dyes belong to xanthene family has excellent photostability and photophysical properties. In rhodamine dyes, Rhodamine 6G and its precursors also have xanthene chromophore and it shows high fluorescent quantum yield. Rhodamine 6G derivates are simple to synthesis and its high sensitivity and water solubility are suitable as good chemosensor. In this regard, Rhodamine 6G derivates which have selectivity to specific metal cation can used to detect various heavy metal ions. In this study, rhodamine 6G derivatives were synthesized by reaction of rhodamine 6G hydrazide and glyoxal and 4-phenyl thiosemicarbazide and it showed colorimetric and fluorescence sensing toward $Hg^{2+}$ ion. This novel chemosensor was analyzed and measured on UV-Vis and fluorescence spectrophotometer. HOMO/LUMO values were also calculated by computational calculation.

• Journal of Mechanical Science and Technology
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• v.18 no.11
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• pp.1996-2008
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• 2004

A seamless analysis of material behavior incorporating complex geometry and crack- tip modeling is one of greatly interesting topics in engineering and computational fracture mechanics fields. However, there are still large gaps between the industrial applications and fundamental academic studies due to a time consuming detailed modeling. In order to resolve this problem, a numerical method to calculate an energy release rate by virtual crack closure technique was proposed in this paper. Both free mesh method and finite element method have been utilized and, thereafter, robust local and global elements for various geometries and boundary conditions were generated. A validity of the proposed method has been demonstrated through a series of fracture mechanics analyses without tedious crack-tip meshing.

• Journal of the Korean Magnetic Resonance Society
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• v.7 no.1
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• pp.16-24
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• 2003

Nuclei with the spin quantum number not smaller than unity have not only the nuclear magnetic moment but also the electric quadrupole moment. The quadrupole moment couples with the electric field gradient (EFG) to produce the nuclear quadrupole interaction. It is well known that two independent parameters, i.e. the quadrupole coupling constant (QCC) and the asymmetry parameter ($\eta$) together with the principal axis directions can fully describe the interaction and are very sensitive to the local symmetry and structure of the solid. In order to obtain quantitative estimates of the EFG tensor for various simple ionic configurations surrounding the nucleus under consideration, we employ the simple point charge approximation and apply the calculated results to some real crystals. General agreement is rather satisfactory.

• ETRI Journal
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• v.17 no.1
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• pp.1-10
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• 1995

We have achieved very low threshold current densities with high light output powers for InGaAs/ GaAs surface-emitting lasers using a periodic gain active structure in which three quantum wells are inserted in two-wavelength-thick (2${\lambda}$ ) cavity. Air-post type devices with a diameter of 20~40${\mu}m$ exhibit a threshold current density of 380~410$A/cm^2$. Output power for a 40${\mu}m$ diameter device reaches over 11 mW. A simple theoretical calculation of the threshold and power performances indicates that the periodic gain structure has an advantage in achieving low threshold current density mainly due to the high coupling efficiency between gain medium and optical field. The deterioration of power, expected from the long cavity length of $2{\lambda}$, is negligible.

• Bulletin of the Korean Chemical Society
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• v.26 no.4
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• pp.585-588
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• 2005

Bipyridine and its derivatives have been widely used as the ligands in transition metal complexes. The proton affinities of pyridine derivatives were calculated using an ab initio quantum mechanical method (B3LYP with various double zeta and triple zeta basis sets) in combination with the Poisson-Boltzmann continuum solvation model. Van der Waals radii of the atoms in the heterocyclic rings for the solvation energy calculation were set to values determined to reproduce the $pK_a$ values of guanine and oxoguanine derivatives and that of chlorine was optimized to reproduce the experimental values of relating compounds. The $pK_a$ values for the heterocyclic ring compounds were in agreement with the experimental values with a mean unsigned error of 0.45 $pK_a$ units.

• Journal of the Korean Institute of Telematics and Electronics
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• v.25 no.10
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• pp.1202-1208
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• 1988

The electron density and electronic states in n- AlGaAs/GaAs heterointerface are calculated by using classical- and quantum-mechanics, respectively. We examine the effects of spacer layer thickness and doping concentration in AlGaAs layer on 2DEG density. Also, the dependences of electronic states of 2DEG upon temperature and acceptor concentration in GaAs layer are investigated.