• Journal of Electrical Engineering and information Science
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• v.3 no.3
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• pp.385-390
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• 1998

In this paper, the oscillator strengths of both the heavy-hole and the light-hole excitons in GaAs-A\ulcornerGa\ulcornerAs and In\ulcornerGa\ulcornerAs-InP quantum wells with the effect of a magnetic field applied along the growth axis are studied. The calculation is carried out usig a variational approach, based on a simple trial exction wave function. The exciton oscillator strengths are found to decrease with increasing well width and to increase with the applied magnetic fields which lead to additional quantum confinement for moderately wide well sizes. Also, the oscillator strengths for the heavy-hole exciton are found to be large than those of the light-hole exciton in these quantum well structures.

• The Transactions of the Korean Institute of Electrical Engineers C
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• v.51 no.9
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• pp.397-407
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• 2002

A new simulator which predicts the quantum effect in NMOSFET structure is developed. Using the self-consistent method by numerical method, this simulator accurately predicts the carrier distribution due to improved calculation precision of potential in the inversion layer. However, previous simulator uses analytical potential distribution or analytic function based fitting parameter Using the developed simulator, threshold voltage increment and gate capacitance reduction due to the quantum effect are analyzed in NMOS. Especially, as oxide thickness and channel doping dependence of quantum effect is analyzed, and the property analysis for the next generation device is carried out.

• Journal of IKEEE
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• v.21 no.3
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• pp.309-319
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• 2017

The research investigates the inhibition of fatty acid biosynthesis of the human Acetyl-CoA Carboxylase enzyme by the aromatic-structure inhibitors (also known as ligands) containing variables of substituents, contributing an important role in the treatment of fatty-acid metabolic syndrome expressed by the group of cardiovascular risk factors increasing the incidence of coronary heart disease and type-2 diabetes. The effective interoperability between ligand and enzyme is characterized by a 50% concentration of enzyme inhibitor ($IC_{50}$) which was determined by experiment, and the factor of geometry structure of the ligands which are modeled by quantum mechanical methods using HyperChem 8.0.10 and Gaussian 09W softwares, combining with the calculation of quantum chemical and chemico-physical structural parameters using HyperChem 8.0.10 and Padel Descriptor 2.21 softwares. The result data are processed with the combination of classical statistical methods and modern bioinformatics methods using the statistical softwares of Department of Pharmaceutical Technology - Jadavpur University - India and R v3.3.1 software in order to accomplish a model of the quantitative structure - activity relationship between aromatic-structure ligands inhibiting fatty acid biosynthesis of the human Acetyl-CoA Carboxylase.

• Journal of the Korean Institute of Electrical and Electronic Material Engineers
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• v.18 no.9
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• pp.781-786
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• 2005

The binding energy in the n-type $GaAs/Al_xGa_{1-x}As$ quantum well is calculated. The shooting method, modified from the finite difference method, is used for the calculation of the subband energy level and its wave function. In order to account tot the change of the potential energy due to the charged particles, impurities and electrons, the self consistent method is employed. The wave function used for the calculation of the binding energy is assumed to be composed of the envelope function and hydrogenic 1s function. Then, the binding energies calculated by taking into account lot two different types of the hydrogenic 1s function are compared.

• Bulletin of the Korean Chemical Society
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• v.22 no.7
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• pp.721-726
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• 2001

The vibrational transition probability expressions for the forced Morse oscillator have been derived using the commutation relations of the anharmonic Boson operators. The formulation is based on the collinear collision model with the exponential repulsive potential in the framework of semiclassical collision dynamics. The sample calculation results for H2+ He collision system, where the anharmonicity is large, are in excellent agreement with those from an exact, numerical quantum mechanical study by Clark and Dickinson, using the reactance matrix. Our results, however, are markedly different from those of Ree, Kim and Shin's in which they approximate the commutation operator I。 as unity, the harmonic oscillator limit. We have concluded that the quantum number dependence in I。 must be retained to get accurate vibrational transition probabilities for the Morse oscillator.

• Progress in Superconductivity and Cryogenics
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• v.24 no.4
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• pp.11-15
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• 2022

We conducted numerical calculations to obtain the critical current as a function of the magnetic flux through the topologically trivial and non-trivial superconducting quantum interference devices (SQUIDs), with varying the capacitive and inductive couplings of Josephson junctions (JJs). Our calculation results indicate that a nontrivial SQUID is almost indistinguishable from trivial SQUID, considering the effective capacitance coupling. When the SQUID contains 2π- and 4π-periodic supercurrents, the periodicity of the current-flux relation can be distinguished from the purely trivial or nontrivial SQUID cases, and its difference is sensitive to the relative ratio between the topologically trivial and nontrivial supercurrents. We believe that our calculation results would provide a practical guide to quantitatively measure the portion of the topologically nontrivial supercurrents in experiments.

• International Journal of Advanced Culture Technology
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• v.11 no.2
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• pp.323-329
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• 2023

In this study, Proline pentamer model was used to investigate change in the dihedral angle, intramolecular hydrogen bonding and formation energies during structural optimization. L-Proline (LP, as an imino acid residue) pentamers having four conformation types [β: φ/ψ=t−/t+, α: φ/ψ=g−/g−, PP_II: φ/ψ=g−/t+ and Plike: φ/ψ= g−/g+] were carried out by QCC [B3LYP/6-31G(d,p)]. The optimized structure and formation energy were examined for designated structure. In LP, P-like and PP_II types did not change by optimization, and β types were transformed into PP_II having no H-bond independently of the designated ψ values. PP_II was more stable than P-like by about 2.2 kcal/mol/mu. The hydrogen bond distances of d2(4-6) type H-bonds were 1.94 - 2.00Å. In order to understand the processes of the transformations, the changes of φ/ψ, distances of NH-OC (d_NH/CO) and formation energies (ΔE, kcal/mol/mu) were examined.

• Bulletin of the Korean Chemical Society
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• v.31 no.1
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• pp.242-245
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• 2010

• Advances in environmental research
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• v.4 no.2
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• pp.135-142
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• 2015

In this study, we evaluated the adsorption/desorption of uranium (U) in pure soil environment using continuous column reactor. We additionally investigated the adsorption/desorption mechanism of U on vivianite surface in molecular scale using quantum calculation. We observed that below $0.1{\mu}M$ of U was detected after 20 d from U injection ($1{\mu}M$) in adsorption test. However, all of absorbed U was detached from vivianite surface in 24 h by injection of CARB solution ($1.44{\times}10^{-2}M\;NaHCO_3$ and $2.8{\times}10^{-3}M\;Na_2CO_3$). Based on exchange energy calculation, we found that $UO_2(CO_3)_2{^{2-}}$ and $UO_2(CO_3)_3{^{4-}}$ species have higher repulsive energy than $UO_2(OH)_2$ species. The results obtained from this study could be applied to predict the behavior of uranium in contaminated and remediation sites.

• Journal of the Korean Institute of Electrical and Electronic Material Engineers
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• v.17 no.9
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• pp.988-993
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• 2004

Luminescence characteristics of Ag-doped ZnO as the quantum dot materials to increasing the efficiency on dye-sensitized solar cells (DSC) have been studied. Ag doped ZnO powder was produced by the self-sustaining combustion process using ultrasonic spraying heating method. Luminescence wavelength region of the ZnO by Ag doping was shifted to longer wavelength. Tn the case of the Ag doped ZnO powder, broad luminescence spectrum centered on 600nm was observed. On the other hand, we compared PL data of RTA treated ZnO:Ag film at various temperatures because the front electrode of solar cell was in need of the sintering process. In XRD and PL data for RTA treated film at the 500$^{\circ}C$ showed good property. And, it was found that the grain size wasn't growing but only optical property was changed. According to the result of XRD, PL, absorption, emission spectrum and DV-X${\alpha}$ used in theoretical calculation, it is considered to be possible to use Ag doped ZnO as quantum dot material for improving DSC efficiency.