• Proceeding of EDISON Challenge
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• 2014.03a
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• pp.141-155
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• 2014

Peptide bond hydrolysis는 세포 내외의 생화학반응에 있어서 핵심이다. 하지만 amide Hydrolysis Mechanism은 아직 명확하게 규명되지 않았다. pH가 중성인 물에서의 비 촉매 가수분해가 발생하는 몇몇 실험적 증거가 있지만, 해당 반응 매커니즘은 4 가지(non-assisted concerted, non-assisted step-wise, assisted concerted, assisted step-wise)로 여전히 논란이 있다. 이번 연구에서는, Formamide의 가능한 Hydrolysis Mechanism을 자세히 연구해보고자 한다. 먼저, Ab-initio 계산을 통해 4가지 반응 메커니즘의 다시 한번 확인하고, quantum chemical calculations과 quantum mechanical molecular dynamic이 결합된 (QMMD) simulation을 통하여 water solvent에서의 반응 메커니즘의 에너지관계를 규명하였다. 결론적으로 아직 계산이 끝나지 않은 supported concerted mechanism을 제외한 모든 계산에서 non-supported, supported 두 system 모두에서 step-wise가 일어나기 쉬웠고, non-supported 보다 supported mechanism이 선호됨을 보였다. Intermediate인 amino-gem-diol의 수용액 상에서 안정화 또한 나타났다. 이는 Ab-initio 계산만 통해서는 정확하게 산출할 수 없는 엔트로피의 영향을 잘 보여준다.

• ETRI Journal
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• v.32 no.1
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• pp.68-72
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• 2010

The coupling between the transverse and longitudinal components of the channel electron motion in NMOS devices leads to a reduction in the barrier height. Therefore, this study theoretically investigates the effects of the in-plane velocity of channel electrons on the capacitance-voltage characteristics of nano NMOS devices under inversion bias. Numerical calculation via a self-consistent solution to the coupled Schrodinger equation and Poisson equation is used in the investigation. The results demonstrate that such a coupling largely affects capacitance-voltage characteristic when the in-plane velocity of channel electrons is high. The ballistic transport ensures a high in-plane momentum. It suggests that such a coupling should be considered in the quantum capacitance-voltage modeling in ballistic transport devices.

• Mass Spectrometry Letters
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• v.12 no.4
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• pp.146-151
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• 2021

In this study, the hydrogen/deuterium (HDX) exchange mechanism of active hydrogen, nitrogen, and sulfur-containing polycyclic aromatic hydrocarbon (PAH) dissolved in toluene and deuterated methanol by atmospheric pressure photoionization (APPI) is investigated. The comparison of the data obtained using APPI suggests that aniline and benzene-1,2-dithiol contain two exchanging hydrogens. The APPI HDX that best explains the experimental findings was investigated with the use of quantum mechanical calculations. The HDX mechanism is composed of a two-step reaction: in the first step, analyte radical ion gets deuterated, and in the second step, the hydrogen transfer occurs from deuterated analyte to de-deuterated methanol to complete the exchange reaction. The suggested mechanism provides fundamentals for the HDX technique that is important for structural identification with mass spectrometry. This paper is dedicated to Professor Seung Koo Shin for his outstanding contributions in chemistry and mass spectrometry.

• Progress in Superconductivity and Cryogenics
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• v.23 no.4
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• pp.6-9
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• 2021

Superconducting coplanar waveguide (SCPW) resonators with high quality (Q) factor are widely used for developing quantum sensors and quantum information processors. Here we conducted numerical simulations of SCPW resonators to investigate the relationship between the Q factor and the coupling capacitance of the resonator. Varying the geometrical shape of both ends and coupling parameters of the SCPW resonator resulted in a change of the coupling capacitances and the Q factor as well. Our calculation results indicate that the performance of the SCPW resonator is highly sensitive to the capacitive coupling and searching for an optimal coupling condition would be crucial for developing high-performance SCPW resonator.

• Proceedings of the Korean Institute of Building Construction Conference
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• 2023.11a
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• pp.121-122
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• 2023

This study investigates the anti-corrosion properties of two eco-friendly pyridinium ionic liquids; 4DMN and 4DMP, in a 3.5% NaCl solution. Utilizing weight loss tests, EIS, PDP, quantum chemical calculations, and molecular dynamics simulations, the study demonstrates concentration-dependent inhibition efficiencies of 94% and 92% for 4DMN and 4DMP, respectively. The compounds modulate both anodic and cathodic reactions without altering the corrosion mechanism. EIS data suggest that a protective layer forms, supported by FE-SEM and AFM surface analyses, which reveal improved morphology and reduced roughness. Computational validations corroborate these empirical findings, highlighting the feasibility of these ionic liquids for effective, sustainable corrosion mitigation.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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• 2000.05b
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• pp.222-232
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• 2000

The relationship between carrier electron concentration(n) and atmosphere oxygen partial pressure($P_{O_2}$ for pure ZnO calculated by the mass-action law, well-known as n ${\propto}P^{-1/m}_{O_2}$ where m = 4 or 6 for the single or the double ionization of the native donor defects due to its nonstoichiometry, respectively, is found in competition with the calculation result on the basis that the total defect concentration is the sum of those of unionized and ionized defects. Definitively, it is found inconsistent with the calculation result by employing the Fermi-Dirac(FD) statistics for their ionization processes. By application of the FD statistics law to the ionization while assuming the defect formation is still ruled by the mass-action law, the calculation results shows the concentration is proportional to $P^{-1/2}_{O_2}$ whenever they ionize singly and/or doubly. Conclusively we would like to propose the new theoretical relation n ${\propto}P^{-1/m}_{O_2}$ because the ionization processes of donors in ZnO should be treated with the electronoccupation probability at localized quantum states in its forbidden band created by the donor defects, i.e. the FD statistics

• Korean Journal of Optics and Photonics
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• v.9 no.2
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• pp.111-116
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• 1998

Thirteen InGaAs/InGaAsP separate-confinement heterostructure multiple quantum well lasers were designed such that the strain in the active layer from 0.9% compressive strain to 1.4% tensile, and their threshold current density was caluculated to see the effects of strain on the threshold current density. The well width was adjusted such that the bandgap of the quantum well is 1.55 ${\mu}{\textrm}{m}$, For the calculation of the band structure and transition matrix element needed for the gain calculation, a block diagonalized 8$\times$8 second-order $\to{k}.\to{p}$ Hamiltonian was used to incorporate the conduction band nonparabolicity and the valence band mixing. The threshold current density shows discontinuity at 0.4% tensile strain where the first heavy-hole subband and the first light-hole subband cross and at 0.5% tensile strain where the second conduction subband begins to exist. The threshold current density at room temperature has a maximum around these 0.4-0.5% tensile strains, and as strain varies in either direction it decreases first and then increases a little after a local minimum. This calculated trend is consistent with the other reported experimental results. We discussed the results of this calculation in comparison with other theoretical or experimental papers on the effect of strain.

• Bulletin of the Korean Chemical Society
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• v.35 no.10
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• pp.3111-3114
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• 2014

• Journal of Magnetics
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• v.4 no.4
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• pp.111-114
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• 1999

Numerical calculation for temperature dependence of galvanomagnetic properties of thin bismuth films is pursued. The quasi-two dimensional system is treated in the perturbation formalism of previous study, where realistic screened potential due to impurity is assumed to be the only scattering channel. The potential is separated into pure two dimensional part and the remaining presumed perturbation part. Relaxation time and mobilities for both electron and hole are evaluated, then temperature dependence of the Hall coefficient and magnetoresistance is obtained. The broad minimum of magnetoresistnace is manifested, and the interpretation under the kinetic theory is made. Thickness dependence of the quantities are also shown, which are in good agreement with the expected quantum size effect.

• Bulletin of the Korean Chemical Society
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• v.7 no.2
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• pp.97-99
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• 1986

Calculated ionization potential, electron affinity, electron density and bond order of some thiophene derivatives have been obtained and correlated with the inhibition of corrosion produced by these substances as evaluated by polarization curves. It is apparent that such quantities as the electron density or ionization potential play an important role. The calculation was carried out by the Extended Huckel method for the series of substituted thiophene derivatives.