• Bulletin of the Korean Chemical Society
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• v.34 no.12
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• pp.3895-3898
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• 2013

• Bulletin of the Korean Chemical Society
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• v.35 no.7
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• pp.1929-1930
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• 2014

• Proceeding of EDISON Challenge
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• 2013.04a
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• pp.243-245
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• 2013

Topological insulator (TI) has non-trivial metallic surface states and has provoked many studies of property of this metarial. One of TI, $Bi_2Se_3$ is the promising metarial due to application of quantum devices. We investigate the effect of Ag adatom in the $Bi_2Se_3$ (111) surface. The silver atom prefers to locate within the vdW gap between the QLs rather than on the top surface. The effect of Ag adsorption is the rise of the Fermi level implying that the adsorbed Ag atoms behave like electron donors.

• Bulletin of the Korean Chemical Society
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• v.14 no.4
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• pp.476-480
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• 1993

The ab initio calculations were performed on ClO and $ClO^+$ using the configuration interaction and M${\phi}$ller-Plesset methods of several different levels of approximation. Three different basis sets, 66 contracted Gaussian-type orbitals,6-31$G^*$ and 6-311$G^*$, were employed in this calculation. The results of calculation were compared with the experimental values of ClO. The values from the calculation with 66cGTO basis set gave excellent agreement with the experimental values. The spectroscopic constants of $ClO^+$ were also predicted.

• Applied Chemistry for Engineering
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• v.7 no.2
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• pp.321-325
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• 1996

Quantum chemical calculations are used to characterize the decomposition of nitrogenmonoxide over $Cu^{n+}$-Y zeolite. The method of theoretical calculations, such as CNDO/2, have been applied to cluster models representing cation sites in zeolite to obtain total energies, LUMO energies, and Wiberg bond orders. The calculated total energies and bond orders of cluster models showed the reaction mechanism of NO decomposition over $Cu^{n+}$ site in zeolite framework. The suggested cluster models of varying Si/Al ratios studied with exchange cations in the $Cu^+$ and in the $Cu^{2+}$ states. And the calculated LUMO energies can predict L acidifies of cluster models. The results from these experiments showed the possibility of the mechanism of NO decomposition, progressing adsorption of NO, conversion to $N_2$ and $O_2$, desorption of $N_2$ and $O_2$ in sequence. The L acidity of $Cu^{2+}$ ion in cation site is more strong than $Cu^+$.

• Bulletin of the Korean Chemical Society
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• v.31 no.4
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• pp.881-886
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• 2010

A novel Schiff base N-(2,4-dinitro-phenyl)-N'-(1-phenyl-ethylidene)-hydrazine has been synthesized and structurally characterized by X-ray single crystal diffraction, elemental analysis, IR spectra and UV-vis spectrum. The crystal belongs to monoclinic with space group P21/n. The molecules are connected via intermolecular O-$H{\cdots}O$ hydrogen bonds into 1D infinite chains. The crystal structure is consolidated by the intramolecular N-$H{\cdots}O$ hydrogen bonds. weak intermolecular C-$H{\cdots}O$ hydrogen bonds link the molecules into intriguing 3D framework. Furthermore, Density functional theory (DFT) calculations of the structure, stabilities, orbital energies, composition characteristics of some frontier molecular orbitals and Mulliken charge distributions of the title compound were performed by means of Gaussian 03W package and taking B3LYP/6-31G(d) basis set. The time-dependent DFT calculations have been employed to calculate the electronic spectrum of the title compound, and the UV-vis spectra has been discussed on this basis. The results show that DFT method at B3LYP/6-31G(d) level can well reproduce the structure of the title compound.

• Proceedings of the Korean Vacuum Society Conference
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• 2012.02a
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• pp.158-158
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• 2012

A new kind of organic-inorganic hybrid polymer, poly(tetraphenyl)silole siloxane (PSS), was invented and synthesized for realization of its unique charge trap properties. The organic portions consisting of (tetraphenyl)silole rings are responsible for electron trapping owing to their low-lying LUMO, while the Si-O-Si inorganic linkages of high HOMO-LUMO gap provide the intrachain energy barrier for controlling electron transport. Such an alternation of the organic and inorganic moieties in a polymer may give an interesting quantum well electronic structure in a molecule. The PSS thin film was fabricated by spin-coating of the PSS solution in THF organic solvent onto Si-wafer substrates and curing. The electron trapping of the PSS thin films was confirmed by the capacitance-voltage (C-V) measurements performed within the metal-insulator-semiconductor (MIS) device structure. And the quantum well electronic structure of the PSS thin film, which was thought to be the origin of the electron trapping, was investigated by a combination of theoretical and experimental methods: density functional theory (DFT) calculations in Gaussian03 package and spectroscopic techniques such as near edge X-ray absorption fine structure spectroscopy (NEXAFS) and photoemission spectroscopy (PES). The electron trapping properties of the PSS thin film of quantum well structure are closely related to intra- and inter-polymer chain electron transports. Among them, the intra-chain electron transport was theoretically studied using the Atomistix Toolkit (ATK) software based on the non-equilibrium Green's function (NEGF) method in conjunction with the DFT.

• Nuclear Engineering and Technology
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• v.48 no.3
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• pp.642-649
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• 2016

Important safety parameters such as the fuel temperature coefficient (FTC) and the power coefficient of reactivity (PCR) of the CANada Deuterium Uranium (CANDU-6) reactor have been evaluated using the Monte Carlo method. For accurate analysis of the parameters, the Doppler broadening rejection correction scheme was implemented in the MCNPX code to account for the thermal motion of the heavy uranium-238 nucleus in the neutron-U scattering reactions. In this work, a standard fuel lattice has been modeled and the fuel is depleted using MCNPX. The FTC value is evaluated for several burnup points including the mid-burnup representing a near-equilibrium core. The Doppler effect has been evaluated using several cross-section libraries such as ENDF/B-VI.8, ENDF/B-VII.0, JEFF-3.1.1, and JENDL-4.0. The PCR value is also evaluated at mid-burnup conditions to characterize the safety features of an equilibrium CANDU-6 reactor. To improve the reliability of the Monte Carlo calculations, we considered a huge number of neutron histories in this work and the standard deviation of the k-infinity values is only 0.5-1 pcm.

• Bulletin of the Korean Chemical Society
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• v.30 no.1
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• pp.67-76
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• 2009

The development of a variety of methods like AM1, PM3, PM5 and DFT now allows the calculation of atomic and molecular properties with high precision as well as the treatment of large molecules with predictive power. In this paper, these methods have been used to calculate a number of quantum chemical descriptors (like Klopman atomic softness in terms of $E_n^{\ddag}\;and\;E_m^{\ddag}$, chemical hardness, global softness, electronegativity, chemical potential, electrophilicity index, heat of formation, total energy etc.) for 75 alkanes to predict their boiling point values. The 3D modeling, geometry optimization and semiempirical & DFT calculations of all the alkanes have been made with the help of CAChe software. The calculated quantum chemical descriptors have been correlated with observed boiling point by using multiple linear regression (MLR) analysis. The predicted values of boiling point are very close to the observed values. The values of correlation coefficient ($r^2$) and cross validation coefficient ($r_{cv}^2$) also indicates the generated QSPR models are valuable and the comparison of all the methods indicate that the DFT method is most reliable while the addition of Klopman atomic softness $E_n^{\ddag}$ in DFT method improves the result and provides best correlation.

• Journal of the Korean Institute of Electrical and Electronic Material Engineers
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• v.27 no.12
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• pp.767-775
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• 2014

New material design has obtained tremendous attention in material science community as the performance of new materials, especially in nano length scale, could be greatly improved to applied in modern industry. In certain conditions limiting experimental synthesis of these new materials, new approach by computer simulation has been proposed to be applied, being able to save time and cost. Recent development of computer systems with high speed, large memory, and parallel algorithms enables to analyze individual atoms using first principle calculation to predict quantum phenomena. Beyond the quantum level calculations, mesoscopic scale and continuum limit can be addressed either individually or together as a multi-scale approach. In this article, we introduced current endeavors on material design using analytical theory and computer simulations in multi-length scales and on multi-physical properties. Some of the physical phenomena was shown to be interconnected via a cross-link rule called 'cross-property relation'. It is suggested that the computer simulation approach by multi-physics analysis can be efficiently applied to design new materials for multi-functional characteristics.