• Proceedings of the Korean Vacuum Society Conference
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• 2013.08a
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• pp.127.1-127.1
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• 2013

Recent experimental evidence that fluorinated graphene creates local magnetic moments around F adatoms has not been supported by semilocal density-functional theory (DFT) calculations where the adsorption of an F adatom induces no magnetic moment in graphene. Here, we show that such an incorrect prediction of the nonmagnetic ground state is due to the self-interaction error inherent in semilocal exchange-correlation functionals. The present hybrid DFT calculation for an F adatom on graphene predicts not only a spin-polarized ground state with a spin moment of ${\sim}1{\mu}_B$, but also a long-range spin polarization caused by the bipartite nature of the graphene lattice as well as the induced spin polarization of the graphene states. The results provide support for the experimental observations of local magnetic moments in fluorinated graphene.

• The Research Journal of the Costume Culture
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• v.17 no.5
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• pp.819-833
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• 2009

The current research focused on exploration of a well known Korean fashion and clothing industry cluster, Dongdaemun Fashion Town(DFT). Many clothing and fashion wholesalers in DFT with various business formats are trying to obtain competitive advantages. For the empirical study, a questionnaire was developed. Items measuring descriptive statistics for each business and contractor selection criteria were included in the survey. 161 data from Employees of various wholesalers of DFT were used for statistical analysis. Majority of DFT customers were buyers of Internet shopping malls and street retail shops. 64% of them used domestic contractors for sourcing products. Most of them managed less than three contractors. Contractor selection criteria were factorized as flexibility, production ability, stability, fame and location. Wholesalers were segmented into three groups: product oriented, flexibility oriented and stability oriented groups. Group differences in terms of business practices were assessed and strategic implications were included.

• Journal of The Korean Association of Information Education
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• v.15 no.3
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• pp.517-524
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• 2011

This paper presents a fast blind deconvolution method that produces a deblurring result from a single image in only a few seconds. The high speed of our method is enabled by considering the Discrete Fourier Transform (DFT), and its relation to filtering and convolution, and fast computation of Moore-Penrose inverse matrix. How can we predict the behavior of an arbitrary filter, or even more to the point design a filter to achieve certain specifications. The idea is to study the frequency response of the filter. This concept leads to an useful convolution formula. A Matlab implementation of our method usually takes less than one minute to deblur an image of moderate size, while the deblurring quality is comparable.

• Proceedings of the Korean Vacuum Society Conference
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• 2013.02a
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• pp.193-193
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• 2013

Perfluorocarbons (PFCs) have been suggested as possible replacements for $SF_6$ and the fluorocarbons used in and emitted during technological plasma treatments because PFCs have significantly low greenhouse warming potentials. Of many PFCs, c-$C_4F_8$ and 2-$C_4F_8$ attract special attention because of their high CF2 radicallevels in commercial plasma treatments. Accordingly, several experimental and theoretical studies of these $C_4F_8$ species have been conducted, although only the geometries at their stationary states and their adiabatic electron affinities (EAs) have been determined. However, this information is not sufficient for a deep understanding of all the possible fates and roles of $C_4F_8$ species and their fragments in plasma phases. Although the performance and reliability ofeach DFT functional have been examined carefully by the development team of each functional form with respect to the training and test data sets of well-known molecular systems, no PFC was included in the data sets. So a careful additional assessment of the reliability of DFT functionals for the study of PFC systems is highly required. In order to find a DFT method appropriate to PFCs, the geometry, energy, and chemical reaction properties of $C_4F_8$ were calculated and compared with reference data.

• Journal of the Korean Chemical Society
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• v.55 no.1
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• pp.7-13
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• 2011

As an aid towards improving the treatment of exchange and correlation effects in electronic structure calculations, it is desirable to have a clear picture of concepts of exchange-correlation functionals in computational calculations. For achieving this aim, it is necessary to perform different theoretical methods for many groups of materials. We have performed hybrid density functional theory (DFT) methods to investigate the density charges of atoms in rings and cages of carbon nanotube. DFT methods are engaged and compared their results. We have also been inclined to see the impression of exchange and correlation on nuclearnuclear energy and electron-nuclear energy and kinetic energy. With due attention to existence methods, B3P86, B3PW91, B1B96, BLYP and B3LYP have used in this work.

• 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 Power Electronics
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• v.14 no.3
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• pp.564-571
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• 2014

Rotor initial position is an important factor affecting the control performance of electrically excited synchronous motors. This study presents a novel method for estimating rotor initial position based on sliding discrete Fourier transform (sDFT). By injecting an ac excitation into the rotor winding, an induced voltage is generated in stator windings. Through this voltage, the stator flux can be obtained using a pure integral voltage model. Considering the influence from a dc bias and an integral initial value, we adopt the sDFT to extract the fundamental flux component. A quadrant identification model is designed to realize the accurate estimation of the rotor initial position. The sDFT and high-pass filter, DFT, are compared in detail, and the contrast between dc excitation and ac injection is determined. Simulation and experimental results verify that this type of novel method can eliminate the influence of dc bias and other adverse factors, as well as provide a basis for the control of motor drives.

• Korean Journal of Materials Research
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• v.33 no.6
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• pp.236-241
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• 2023

Solar cells based on p-conjugated donor-acceptor (D-A) organic molecular systems are a promising alternative to conventional electrical energy generation. D-A molecular systems, which have a triphenylamine (TPA) moiety linked with a benzothiadiazole (BTD) moiety, open the potential development of new small molecule donors for bulk heterojunction (BHJ) solar cells. Here, a series of donor-acceptor-π-acceptor (D-A-π-A) small molecule donors (SMD) derived from triphenylamine (TPA) donor and benzothiadiazole (BTD) acceptor building blocks, were designed for BHJ organic solar cells. The small molecule donors SMD1-4 were studied using density functional theory (DFT) and time dependent-DFT (TDDFT) methods, to understand the effect of cyano and fluorine group functionalization on their properties. The effect of structure alteration by cyano and fluorine group functionalization on the optoelectronic properties, the calculated highest occupied molecular orbitals (HOMOs) and lowest unoccupied molecular orbitals (LUMOs) and the HOMO-LUMO gaps were theoretically explored. The V_oc (open-circuit photovoltage) and fill factor (FF) for SMD1-4 were obtained with a PC₇₁BM acceptor, which showed that these organic small molecules are potential small molecule donors for organic bulk heterojunction solar cells.

• Journal of the Korean Chemical Society
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• v.65 no.2
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• pp.113-120
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• 2021

New phenylthiophenechalcones,1-(biphenyl-4-yl)-3-(5-phenylthiophen-2-yl)prop-2-en-1-one (3a) and 3-(5-phenylthiophen-2-yl)-1-(4-(piperidin-1-yl) phenyl) prop-2-en-1-one (3b) were synthesized, next, their treatment with thiosemicarbazide in ethanol afforded their pyrazoline derivatives (4a) and (4b), respectively. The molecular structures of the synthesized compounds were confirmed via elemental analysis, FT-IR, 1H, 13C NMR and mass spectroscopy. The geometrical elucidation of four suggested conformers has been studied for these compounds. DFT calculations have been performed to study the stability and the structural parameters of the predicted conformers and revealed that orientation of the biphenyl and the phenylthiophene moieties affect the stability of the estimated conformers of the synthesized chalcones and pyrazoline. Moreover, two reaction mechanisms have been proposed to illustrate the reaction products and the DFT calculations have been used to confirm the reaction mechanism of the pyrazoline compounds.

• Journal of the Korean Chemical Society
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• v.52 no.2
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• pp.207-211
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• 2008