• Bulletin of the Korean Chemical Society
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• 제24권6호
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• pp.824-828
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• 2003

Our previous quantum mechanical calculations using polyalanine model systems showed that the monodipolemacrodipoleinteractions selectively stabilize α-helices and make it possible for α-helices to be formed inhydrophobic environment where the solvent effect is not available. The monodipole-macrodipole interactionsin α-helices were studied molecular mechanically using various point-charge systems available. The resultsshow that all the point-charge systems used in the calculations produce the monodipole-macrodipoleinteractions up to about 60% compared to the results of the quantum mechanical calculations. The results ofmolecular mechanical calculations are explained and discussed compared to the results of the quantummechanical calculations.

• 한국원자력학회:학술대회논문집
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• 한국원자력학회 2004년도 추계학술발표회 발표논문집
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• pp.81-82
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• 2004

• 한국원자력학회:학술대회논문집
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• 한국원자력학회 2003년도 추계학술발표대회 요약집
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• pp.54.1-54.1
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• 2003

• 공업화학
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• 제9권3호
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• pp.361-363
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• 1998

Faujasite 표면 수산기를 나타내는 cluster 모델의 전체에너지, 쌍극자모멘트, Wiberg결합차수 및 형식전하를 CNDO/2법을 이용하여 계산하였다. 이에 관한 양자화학적 고찰은 faujasite 표면 수산기의 산세기가 그 기하학적 구조와 Si/Al비에 의존되어 있음을 보여준다. B산성의 세기는 가교형 수산기가 독립형 수산기에 비해 컸었다. 모델분자들의 구조적 안정성은 Si/Al비가 클수록 증가하였다.

• Bulletin of the Korean Chemical Society
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• 제35권1호
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• pp.151-157
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• 2014

We have reported the reaction probability, integral reaction cross section, and rate constant for the title system calculated with the aid of a time-dependent wave packet approach. The ab initio potential energy surface (PES) of Prudente et al. (Chem. Phys. Lett. 2009, 474, 18) is employed for the purpose. The calculations are carried out over the collision energy range of 0.05-1.4 eV for the two reaction channels of H + LiH ${\rightarrow}$ Li + $H_2$ and $H_b$ + $LiH_a$ ${\rightarrow}$ $LiH_b$ + $H_a$. The Coriolis coupling (CC) effect are taken into account. The importance of including the Coriolis coupling quantum scattering calculations are revealed by the comparison between the Coriolis coupling and the centrifugal sudden (CS) approximation calculations.

• 한국초전도저온공학회:학술대회논문집
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• 한국초전도저온공학회 2002년도 학술대회 논문집
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• pp.131-134
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• 2002

In this work, we have developed a systematic way of utilizing the basic design tools for superconductive electronics. This include WRSPICE, XIC, margin program, and L-meter. Since the high performance analog-to- digital converter can be built with Rapid Single Flux Quantum (RSFQ) logic circuits the development of superconductive analog-to-digital converter has attracted a lot of interests as one of the most prospective area of the application of Josephson Junction technology. One of the main advantages in using Rapid Single Flux Quantum logic in the analog-to-digital converter is the low voltage output from the Josephson junction switching, and hence the high resolution. To design an 1-bit analog-digital converter, first we have used XIC tool to compose a circuit schematic, and then studied the operational principle of the circuit with WRSPICE tool. Through this process, we obtained the proper circuit diagram of an 1-bit analog-digital converter circuit. Based on this circuit we performed margin calculations of the designed circuits and optimized circuit parameters. The optimized circuit was laid out as a mask drawing. Inductance values of the circuit layout were calculated with L-meter. Circuit inductors were adjusted according to these calculations and the final layout was obtained.

• Nuclear Engineering and Technology
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• 제53권7호
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• pp.2277-2288
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• 2021

To regulate the safety protocols in nuclear facilities, radioactive aerosols have been extensively researched to understand their health impacts. However, most measured particle-size distributions remain at low resolutions, with the particle sizes ranging from nanometer to micrometer. This study combines the high-resolution detection of 500 size classes, ranging from 6 nm to 10 ㎛, for aerodynamic diameter distributions, with a regional lung deposition calculation. We applied the new approach to characterize particle-size distributions of aerosols generated during the plasma arc cutting of simulated non-radioactive steel alloy wastes. The high-resolution measured data were used to calculate the deposition ratios of the aerosols in different lung regions. The deposition ratios in the alveolar sacs contained the dominant particle sizes ranging from 0.01 to 0.1 ㎛. We determined the distribution of various metals using different vapor pressures of the alloying components and analyzed the uncertainties of lung deposition calculations using the low-resolution aerodynamic diameter data simultaneously. In high-resolution data, the changes in aerosols that can penetrate the blood system were better captured, correcting their potential risks by a maximum of 42%. The combined calculations can aid the enhancement of high-resolution measuring equipment to effectively manage radiation safety in nuclear facilities.

• Journal of the Optical Society of Korea
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• 제1권2호
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• pp.94-99
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• 1997

In this paper, we calculate the four coefficients for the quantum theory of multiwave mixing including a local-field correction resulting from dipole-dipole interactions. We make contact with the semiclassical calculations of probe absorption and four-wave-mixing coupling coefficients, and illustrate the effects of local field corrections on resonance-fluorescence and coupled-mode-fluorescence spectra. The method uses the hybrid quantum-Langevin-equation master-equation approach of An and Sargent.

• Rapid Communication in Photoscience
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• 제5권1호
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• pp.8-10
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• 2016

The potential curves of OH bonds of liquid water are inhomogeneous because of a variety of interactions with other molecules and this leads to a wide distribution of vibrational frequency which hampers our understanding of the structure and dynamics of water molecules. Mixed quantum/classical (QM/CM) calculation methods are powerful theoretical techniques to help us analyze experimental data of various vibrational spectroscopies to study such inhomogeneous systems. In a type of those approaches, the interaction energy between OH bonds and other molecules is approximately represented by the interaction between the charges located at the appropriate interaction sites of water molecules. For this purpose, we re-calculated the values of charges by comparing the approximate interaction energies with quantum chemical interaction energies. We determined a set of charges at the TIP4P charge sites which better represents the quantum mechanical potential curve of OH bonds of liquid water.

• 한국초전도ㆍ저온공학회논문지
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• 제21권3호
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• pp.22-26
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• 2019

With an increasing potential to realize quantum computer, it has recently been an important issue to extend the capabilities of RF cavities to maintain longer coherent quantum system. Using superconductors instead of normal metals allows the quantum system to have a substantially enhanced quality factor. In this paper, surface impedances of superconducting cavities are calculated by the Mattis-Bardeen theory with Python & MATLAB programs. With a simulation of electromagnetic field distribution, the sensitivity to dielectric and surface losses of the superconducting cavities are determined. Then calculations of the resonance frequency and quality factor of three-dimensional superconducting resonators made of Al or Nb are discussed.