• Journal of the Korean Chemical Society
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• v.59 no.1
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• pp.9-17
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• 2015

The density functional theory (DFT) calculations on $(H_2O)_n@C_{60}$, (n=1-10) complexes have been performed to elucidate hydrogen interaction between fullerene and water clusters. The optimized geometries, harmonic vibrational frequencies, and binding energies are predicted at various levels of theory. The harmonic vibrational frequencies for the molecules considered in this study show all real numbers implying true minima. We also compare the H-bond interaction between $(H_2O)_n$ and $(H_2O)_n@C_{60}$, (n=1-10) clusters.

• Journal of Korean Society for Atmospheric Environment
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• v.10 no.E
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• pp.332-342
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• 1994

Hierarchical cluster and factor analyses were used to identify various influences on free tropospheric air samples at Mauna Loa Observatory in Hawaii during MLOPEX. The cluster analysis separated thirteen chemical and meteorological variables into three characteristic groups (1)clean air, (2)anthropogenically influenced air, (3)marine and volcanic influenced air. The cluster analysis results compared well with those of factor analysis. Six independent components were identified in factor analysis. We have related these components to (1)volcano influenced air, (2)stratosphere-like air, (3)boundary-layer air with recent anthropogenic influence, (4)photochemical haze, (5)marine boundary- layer air, and (6)modified marine tropospheric air. Excluding local influence, we could calculate the nighttime free tropospheric values for $O_3$(41$\pm$10 ppbv), HN $O_3$(94$\pm$45 pptv), N $O_3$$^{[-10]}$ (16$\pm$10 ppbv), S $O_4$$^{[-10]}$ (60$\pm$0 pptv), N $H_4$$^{＋}$(71$\pm$6 pptv), N $a^{＋}$(5$\pm$1 pptv), PAN(13$\pm$9 pptv), MeN $O_3$(3.5$\pm$1.5 pptv), 2-butyl N $O_3$(0.6$\pm$0.1 pptv), $H_2O$$_2$(1015$\pm$44 pptv), $C_2$C $l_4$(3.3$\pm$0.1 pptv), condensation nuclei(249$\pm$13c $m^{-3}$), and dew point(-8.5$\pm$5.3$^{\circ}C$) during this experiment..

• Bulletin of the Korean Chemical Society
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• v.20 no.12
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• pp.1399-1408
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• 1999

Geometrical structures for the dimerization of (NO)₂ from (NO + NO) have been calculated using ab initio Har-tree-Fock (SCF), second-order Møller-Plesset perturbation (MP2), and coupled cluster with the single, double, and triple substitution [CCSD(T)] methods with a triple zeta plus polarization (TZP) basis set including diffuse Rydberg basis functions. The structure of (NO)₂ can be described by two interactions (N…N, N…O). One is the ONNO structure with an (N…N) interaction. In this structure, acyclic cis-ONNO with $C_{2v}$-symmetry, acyclic trans-ONNO with $C_{2h}$, and cyclic ONNO with trapezoidal structure ($C_{2v}$) are optimized at the MP2 level. The other structure is the ONON structure with an (N…O) interaction. In the structure, acyclic cis-ONON with Cs$^{-symmetry}$ and cyclic ONON of the rectangular ($C_{2h}$), square $(D_{2h})$, rhombic $(D_{2h})$, and parallelogramic $(D_{2h})$ geometries are also optimized. It is found that acyclic cis-ONNO (¹A₁) is the most stable structure and cyclic ONNO (³A₁) is the least stable. Acyclic trans-ONNO (³A₁) with an (N…N) interaction, acyclic trans-ONON and bicyclic ONON $(C_{2v})$ with (N…O) interaction, and acyclic cis- and trans-NOON with an (O…O) interaction can not be optimized at the MP2 level. Particularly, acyclic trans-ONNO with $C_{2h}$-symmetry can not be optimized at the CCSD(T) level. Meanwhile, acyclic NNOO (¹A₁, $C_s)$ and trianglic NNOO (¹A₁,$C_{2v})$ formed by the (O…N) interaction between O₂ and N₂ are optimized at the MP2 level. The binding energies and the relative energy gaps among the isomers are found to be relatively small./sec. Spiral CT scans during the arterial phase were obtained 35 seconds after the injection of contrast medium. CT findings of 78 lesions less than 4cm in diameter were correlated with angiographic findings. Results : The attenuation of lesions was high(n = 69), iso(n = 5), and low(n = 4) compared with liver parenchyma during the arterial phase of spiral CT. In lesions with high-, iso-, and low-attenuation during the arterial phase of spiral CT, hypervascularity on angiograms was found in 63 of 69(91.3%), three of five(60%), and three of four lesions(75%), respectively. Six lesions with high-attenuation on the arterial phase of spiral CT were not seen on angiography. Two iso-attenuated and one low-attenuated lesion were hypovascular on angiograms. Conclusion : The results of this study suggest that with some exceptions there was good correlation between the arterial phase of spiral CT and angiography.

• Proceedings of the Korean Vacuum Society Conference
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• 1998.02a
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• pp.87-89
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• 1998

The Y2O3 films on Si(111) was grown by ionized cluster beam depposition (ICBD) in ultrahigh-vacuum (UHV). The acceleration voltage and oxygen ppartial ppressure were fixed at 5 kV and 2$\times$10-5 Torr resppectively. The substrate tempperature was varied from 10$0^{\circ}C$ to $600^{\circ}C$ in order to find the deppendence of crystallinity of Y2O3 films on the substrate tempperature. The crystallinity of the films with the substrate tempperature studied using x-ray diffraction (XRD) and Rutherford backscattering sppectroscoppy (RES). Surface crystallinity and surface morpphology of the films were also investigated using the reflection high-energy electron diffraction (RHEED) and atomic force microscoppe (AFM) resppectively. The films grown at the substrate tempperature below 50$0^{\circ}C$showed the ppoly-crystalline structure of oxygen deficiency. On the contrary the single-crystalline structure was obtained at the substrate tempperature over 50$0^{\circ}C$ and the stochimetry was gradually matched as increasing the substrate tempperature. The surface morpphology showed the increase of the surface roughness as the substrate tempperature was increased upp to 50$0^{\circ}C$ The crystallinity of the film was not good and the minimum channeling yield $\chi$min was measured at 0.91 The stochiometric and high crystallinine film (surface $\chi$min=0.25) was obtained as the substrate tempperature increased upp to 60 $0^{\circ}C$ which indicate the tempperature was sufficient to migrate the depposited atom.