• Bulletin of the Korean Chemical Society
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• v.20 no.2
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• pp.147-149
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• 1999

The electronic structures of α- and β-gold selenides are studied. α- and β-AuSe are known as mixed valence compounds having linear (AuSe2, Au+) and square-planar (AuSe4, Au3+) units in their structure simultaneously. Our EHTB calculations, however, show that the oxidation states of Au in α- and β-AuSe are both close to +1. This is because the frontier orbitals are largely made up of Se p-orbitals and Au d-orbitals that lie well below the Fermi level. Our results are consistent with the recent X-ray absorption spectroscopy study on AuSe which show that all Au in the compound exhibit a monovalent state independent of their chemical environments.

• Proceedings of the Korean Magnestics Society Conference
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• 2004.06a
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• pp.28-29
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• 2004

• Proceedings of the Korean Vacuum Society Conference
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• 2012.02a
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• pp.346-346
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• 2012

We investigated electrical and optical properties and chemical states of amorphous In-Ga-Zn-O (a-IGZO) thin films deposited at different substrate temperatures (from room temperature to $300^{\circ}C$). a-IGZO thin films were fabricated by radio frequency magnetron sputtering using $In_2O_3$ : $Ga_2O_3$ : ZnO = 1 : 1 : 1 target, and their electrical and optical properties and chemical states were investigated by Hall-measurement, UV-visible spectroscopy and x-ray photoelectron spectroscopy (XPS), respectively. The data showed that as substrate temperature increased, carrier concentration increased, but mobility, conductivity, transmittance in the shorter wavelength region (>350 nm), and the Tauc-plot-estimated optical bandgap decreased. XPS data indicated that the intensity of In 3d peak compared to Ga 3d peak increased but the intensity of Zn 3d peak compared to Ga 3d decreased, and that, from the deconvoluted O 1s peak, defects or oxygen vacancies and non-quaternary contents increased as the temperature increased. The relative intensity changes of the In, Zn, and O 1s sub-component are suggested to explain the changes in electrical and optical properties.

• Bulletin of the Korean Chemical Society
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• v.35 no.5
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• pp.1422-1432
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• 2014

Convergent all-electron multi-reference configuration-interaction (MRCI) calculations are performed for a lithium dimer with Kaufmann's Rydberg basis functions. A comparison of the results of these calculations with those of the effective core potential/core polarization potential (ECP/CPP) method and experimental data reveals the deficiency of the all-electron ab initio method. The deficiency is related to the mere 51.9% attainment of electron correlation for the ground state. The percent attainment of electron correlation for the first excited state is slightly better than that for the ground state, preventing us from obtaining better agreements with experimental data by means of increasing the size of basis sets. The Kaufmann basis functions are then used with the ECP/CPP method to obtain the accurate convergent potential energy curves for the $^1\prod_u$ states correlated to Li(2p) + Li(2p) and Li(2s) + Li(n = 2, 3, 4). Quantum defect curves (QDCs) calculated for both the $X^2\sum_g$ and 1 $^2\prod_u$ states of the $Li{_2}^+$ ion and the Lu-Fano plot reveal a strong series-series interaction between the two $2snp{\pi}$ and $2pnp{\pi}$ Rydberg series. The QDCs are then used to resolve assignment problems in the literature. The reassignments, performed by Jedrzejewski-Szemek et al., of the dissociation product of the D $^1\prod$ state from (2s+3d) to (2s+3p) and that of the 6 $^1\prod_u$ from (2s+4d) to (2s+4p) are found to be incorrect. It may be more natural to assign their $2snp{\pi}$ Rydberg series as a $2snd{\pi}$ series. The state, assigned as 5p $^1\prod_u$ by Ross et al. and 4d $^1\prod$ by Jedrzejewski-Szemek et al., is assigned as the 7 $^1\prod_u$ state, correlated to the Li(2s) + Li(4f) limit.

• Journal of the Korean Chemical Society
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• v.47 no.4
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• pp.309-314
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• 2003

In order to find out the microscopic environmental information on the nonionic reverse micelle of Triton X-100/n-hexanol/water in cyclohexane, an absorption and fluorescence spectroscopic study has been conducted using a methylene blue(MB). The information on the microscopic states of water in the polar core of the reverse micelle has been found by investigating complex formation and solvatochromic behavior between MB and Triton X-100. As a result, it was found that there exist three states in the polar core of the reverse micelle. The measured values of $W(=[H_2O]/[Surf])$ for the three states of water are 0.71, 4.98, and 7.26, and the corresponding lifetimes of MB are $15.45 ns{\pm}0.56$, $12.27 ns{\pm}0.79$, and $8.28 ns{\pm}0.82$, respectively.

• Bulletin of the Korean Chemical Society
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• v.24 no.6
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• pp.817-823
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• 2003

We have performed ab initio calculation on the active site of HIV-1 protease. The FEP method was used to determine the binding free energy of four different of protonated states of HIV-1 protease with inhibitor. The structure of the active site and hole structure was taken from the X-ray crystallographic coordinates of the C₂ symmetric inhibitor A74704 protease bound. The active site was modeled with the fragment molecules of binding pocket, acetic acid/ acetate anion (Asp25, Asp125), formamide (amide bond of Thr26/Gly27, Thr126/ Gly127), and methanol as inhibitor fragment. All possibly protonated states of the active site were considered, which were diprotonated state (0, 0), monoprotonated (-1, 0),(0, -1) and diunprotonated state (-1, -1). Once the binding energy Debind, of each model was calculated, more probabilistic protonated states can be proposed from binding energy. From ab-initio results, the FEP simulations were performed for the three following mutations: Ⅰ) Asp25 … Asp125 → AspH25 … Asp125, ⅱ) Asp25 … Asp125 → Asp25 … AspH125, ⅲ) AspH25 … Asp125 → AspH25 … AspH125. The free energy difference between the four states gives the information of the more realistic protonated state of active site aspartic acid. These results provide a theoretical prediction of the protonation state of the catalytic aspartic residues for A74707 complex, and may be useful for the evaluation of potential therapeutic targets.

• Journal of the Korean Chemical Society
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• v.47 no.3
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• pp.265-272
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• 2003

This study investigated the types of analogies that 7th graders generated to explain three states of matter, the difference of analogies by achievement level, and the misconceptions that might be induced from the analogies. The results revealed that many students made the enriched and storytelling analogies with concrete materials or events from their everyday experiences. However, they made analogies without considering causal relationship such as the change of particular arrangement based on latent heat or molecular movement. The students of high achievement level considered the arrangement and the movement of molecules and made the enriched and storytelling analogies more than the students of low achievement level. The students made the analogies that might induce misconceptions such that the molecules don't move in solid state or the particles could be changed according to the states.

• Journal of the Korean Chemical Society
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• v.36 no.4
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• pp.485-495
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• 1992

The viscosities of organic compounds (alcohols, acetates, alkanes, acids, substituted $NH_2$) in liquid states, gas states and the binary mixtures of n-alkane / 1-chloroalkane were calculated by molecular modeling techniques. The molecular descriptors of molecular modeling technique are Molecular connectivity indices, Wiener indices and ad hoc descriptors, which can encode the information of compound properties about the effect of size, branching, cyclization, unsaturation, heteroatom content, polarizability, and so on. The successful results among method have been Molecular connectivity indices, binary mixtures of n-alkane / 1-chloroalkane, Wiener indices for gas state and ad hoc descriptor for liquid states. Also we obtained the regression equations for viscosities using molecular modeling indices for gas, liquid states and binary mixtures of n-alkane / 1-chloroalkane. The calculated viscosity values for organic compounds are in good agreement with experimental results.

• Journal of the Korean Society for Precision Engineering
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• v.21 no.1
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• pp.87-93
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• 2004

Recently, with the development of bio-technology the interests in the micro-fluidic devices for analysis in the fields of biology and medical science have been steadily increasing. Although polymer is considered as one of the best materials for micro-fluidic devices. glass or silicon molds fabricated by photo-lithographic technique have been commonly used. However, it is generally perceived that the conventional photolithographic technique has the limitation for fabricating micro-channels for micro-fluidic devices. In this work, the possibility of fabrication of micro-fluidic channels on PDMS by using the mechano-chemical process and the effect of surface states on the fluid flow were investigated. Experimental results revealed that PDMS mold fabricated by the mechano-chemical process could be used effectively to replicate micro-fluidic channels with high reproducibility and dimensional accuracy. It was also found that the fluid flow generation and flow speed were largely affected by the hydrophilicity and the surface roughness of the micro-channel surfaces.

• Bulletin of the Korean Chemical Society
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• v.32 no.9
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• pp.3395-3399
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• 2011

Copper oxide thin films were synthesized by reactive radio frequency magnetron sputtering at different oxygen gas ratios. The chemical and physical properties of the thin films were investigated by X-ray photoelectron spectroscopy (XPS), scanning electron microscopy (SEM), atomic force microscopy (AFM), and X-ray diffraction (XRD). XPS results revealed that the dominant oxidation states of Cu were $Cu^0$ and $Cu^+$ at 0% oxygen ratio. When the oxygen ratios increased above 5%, Cu was oxidized as CuO as detected by X-ray induced Auger electron spectroscopy and the $Cu(OH)_2$ phase was confirmed independent of the oxygen ratio. The valence band maxima were $1.19{\pm}0.09$ eV and an increase in the density of states was confirmed after formation of CuO. The thickness and roughness of copper oxide thin films decreased with increasing oxygen ratio. The crystallinity of the copper oxide films changed from cubic Cu through cubic $Cu_2O$ to monoclinic CuO with mean crystallite sizes of 8.8 nm (Cu) and 16.9 nm (CuO) at the 10% oxygen ratio level.