• Advances in nano research
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• 제1권3호
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• pp.125-131
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• 2013

This study is aimed to calculate the radiative lifetime of Wannier-Mott excitons in nanoclusters of a narrow-bandgap semiconductor embedded in a wide-bandgap one. The nanocluster linear dimensions are assumed to be much larger than the radius of the exciton so that the latter is not destructed by the confinement potential as it takes place in small quantum dots. The calculations were carried out for an example of InAs nanoclusters put into the GaAs matrix. It is shown that the radiative lifetime of Wannier-Mott excitons in such clusters increases with the decrease of the cluster dimensions, this tendency being more pronounced at low temperatures. So, the creation of excitons in nanoclusters of a narrow-bandgap material embedded in a wide-bandgap one can be used to significantly prolong their radiative lifetime in comparison with that of excitons in a bulk semiconductor.

• 대한전기학회논문지:전기물성ㆍ응용부문C
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• 제49권10호
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• pp.564-569
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• 2000

This paper analyzed single AlGaAs/GaAa heterojunction energy band structures by solving Schr dinger's equation and Poisson's equation self-consistently. Four different concentrations, positively ionized donors, holes in the valence band, free electrons in the conduction band and 2DEG are taken into account for the whole system. 2DEG from both of the structures are obtained and compared with the date available in the literatures. Differential capacitances are also calculated from the concentration profiles obtained to prove the validity of the single AlGaAs/GaAs system. Finally, theoretical predictions for both of 2DEGs and the capacitances show good agreement with the experimental data referred in this study. It has only an error of les than 10 percent.

• EDISON SW 활용 경진대회 논문집
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• 제2회(2013년)
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• pp.125-137
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• 2013

2012년 G 단백질 연결 수용체(G-Protein Coupled Receptors ; GPCR) 연구가 노벨 화학상을 받았다. 상당히 많은 병과 관련되어 있어 잠재력이 크고, 많은 연구가 진행 중이다. 현재 리간드와 단백질간의 정전기적 포텐셜 연구를 통한 예측 연구가 진행되고 있지만, GPCR과 리간드 간의 연구에서 아직 리간드의 전하를 통한 단백질과 리간드간의 상호작용 예측 연구가 되어 있지 않다. 그렇기 때문에 이번 연구에서는 8가지 방법으로 전하(charge)를 띠게 하여서 단백질과 리간드의 상호작용을 계산을 통하여 예측하여 보았다.

• Journal of Electrical Engineering and Technology
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• 제9권5호
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• pp.1670-1676
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• 2014

This paper presents the modeling of Single Electron Transistor (SET) based on Physical model of a device and its equivalent circuit. The physical model is derived from Schrodinger equation. The wave function of the electrode is calculated using Hartree-Fock method and the quantum dot calculation is obtained from WKB approximation. The resulting wave functions are used to compute tunneling rates. From the tunneling rate the current is calculated. The equivalent circuit model discuss about the effect of capacitance on tunneling probability and free energy change. The parameters of equivalent circuit are extracted and optimized using genetic algorithm. The effect of tunneling probability, temperature variation effect on tunneling rate, coulomb blockade effect and current voltage characteristics are discussed.

• Applied Science and Convergence Technology
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• 제26권4호
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• pp.91-94
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• 2017

AThe effect of localized surface plasmon on silicon substrates was studied using silver nanoparticles. The nanoparticles were formed by self-arrangement through the surface energy using rapid thermal annealing (RTA) technique after the thin nanolayer of silver was deposited by thermal evaporation. By the theoretical calculation based on Mie scattering and dielectric function of air, indium tin oxide (ITO), and silver, the strong peak of scattering cross section of silver nanoparticles was found at 358 nm for air, and 460 nm for ITO, respectively. Accordingly, the strong suppression of reflectance under the condition of induced light of $30^{\circ}$ occurred at the specific wavelength which is almost in accordance with peak of scattering cross section. When the external quantum efficiency was measured using silicon solar cells with silver nanoparticles, there was small enhancement peak near the 460 nm wavelength in which the light was resonated between silver nanoparticles and ITO.

• Bulletin of the Korean Chemical Society
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• 제16권10호
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• pp.915-923
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• 1995

The parameters for an empirical net atomic charge calculation method, Modified Partial Equalization of Orbital Electronegativity (MPEOE), were determined for the atoms in organosilicon compounds and zeolites. For the organosilicon family, the empirical parameters were determined by introducing both experimental and ab initio observables as constraints, these are the experimental and ab initio dipole moments, and the ab initio electrostatic potential of the organosilicon molecules. The Mulliken population was also introduced though it is not a quantum mechanical observable. For the parameter optimization of the atoms in the aluminosilicates, the dipole moments and the electrostatic potentials which calculated from the 6-31G** ab initio wave function were used as constraints. The empirically calculated atomic charges of the organosilicons could reproduce both the experimental and the ab inito dipole moments well. The empirical atomic charges of the aluminosilicates could reproduce the ab initio electrostatic potentials well also.

• Bulletin of the Korean Chemical Society
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• 제22권9호
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• pp.1005-1008
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• 2001

The lanthanide complexes have been anticipated to exhibit high efficiency along with a narrow emission spectrum. Photoluminescence for the lanthanide complex is characterized by a high efficiency since both singlet and triplet excitons are involve d in the luminescence process. However, the maximum external electroluminescence quantum efficiencies have exhibited values around 1% due to triplet-triplet annihilation at high current. Here, we proposed a new energy transfer mechanism to overcome triplet-triplet annihilation by the Eu complex doped into phosphorescent materials with triplet levels that were higher than singlet levels of the Eu complex. In order to show the feasibility of the proposed energy transfer mechanism and to obtain the optimal ligands and host material, we have calculated the effect depending on ligands as a factor that controls emission intensity in lanthanide complexes. The calculation shows that triplet state as well as singlet state of anion ligand affects on absorption efficiency indirectly.

• Bulletin of the Korean Chemical Society
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• 제12권4호
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• pp.387-392
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• 1991

We present a theoretical investigation of the inelastic atom-surface phonon scattering for a model He-Si(100) system by the classical trajectory-quantum forced oscillator(DECENT) method. Single and multi-phonon transition probabilities of normal modes are calculated for several initial beam orientations and several initial kinetic energies. In order to understand surface structure effects, the calculation has been done on both reconstructed and unreconstructed surfaces of the He/Si(100) system. The origin of mode specificity for energy transfer is discussed. The contribution of one, two, and multi-phonon events to the total energy transfer between 0 and 600 K is also given.

• Bulletin of the Korean Chemical Society
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• 제15권6호
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• pp.453-455
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• 1994

Semiempirical MO calculations are applied to estimate the substituent effects on acylations of the nonfused N-vinyl-2-amino $\beta-lactams$ having frameworks analogous to 3-cephems. The stabilization energy for the reaction intermediate of the nucleophilic attack by the hydroxide ion is selected as the reactivity index and calculated by AM1 and PM3 methods for the model $\beta-lactams$ with substituents at the C1 and N-vinyl terminal positions. The reactivities are larger for -SH connected to the C1 and strong $\pi-acceptors$ at the N-vinyl terminal implying the large reactivity for known active cephalosporins. Quantum chemical calculation of stabilization energy could be useful in correlating antibiotic activities of many compounds obtained as derivatives of a lead compound.

• Bulletin of the Korean Chemical Society
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• 제21권5호
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• pp.465-470
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• 2000

The conformations and energies of p-tert-butylcalix[4] crown-6-ether (1) and its alkyl ammonium complexes have been simulated by AM1 semi-empirical quantum mechanics and molecular mechanics calculations using a variety of forcefields (MM2, MM+, CVFF). We performed molecular dynamics calculations to simulate the behavior of these coplexes primartily focusing on the three representative conformations (cone, partial cone, 1,3-alternate) of host molecule 1. When we performed AM1 semi-empirical and molecular mechanics calculations, the one conformation was generally found to be most stable for all the employed calculation methods. The primary binding site of host 1 for the recognition of alkyl ammonium guests was confirmed to be the central part of the crown moiety. The complexation enthalpy calculations revealed that the alkyl amonium cations having smaller and linear alkyl group showed the better complexation efficiencies when combined with p-tert-butylcalix[4]crown-6-ether, that is in satisfactory agreement with the experimental results.