• Bulletin of the Korean Chemical Society
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• 제32권2호
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• pp.439-443
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• 2011

Using the projection operator technique, a reduced density matrix theory for linear absorption spectrum of energy transfer systems is developed for the theoretical absorption line shape of the systems with non-Condon transitions. As an application, we considered a model system of OH vibrations of water. In the present model calculation, the OH vibration modes are coupled to each other via intra-molecular coupling mechanism while their intermolecular couplings are turned off. The time-correlation functions appearing in the formulation are calculated from a mixed quantum/classical mechanics method. The present theory is successful in reproducing the exact absorption line shape. Also the present theory was improved from an existing approximate theory, time-averaged approximation approach.

• Journal of Mechanical Science and Technology
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• 제20권3호
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• pp.319-328
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• 2006

A simple approximation method for the stress intensity factor at the tip of the axial semielliptical cracks on the cylindrical vessel is developed. The approximation methods, incorporated in VINTIN (Vessel INTegrity analysis-INner flaws), utilizes the influence coefficients to calculate the stress intensity factor at the crack tip. This method has been compared with other solution methods including 3-D finite element analysis for internal pressure, cooldown, and pressurized thermal shock loading conditions. For these, 3-D finite-element analyses are performed to obtain the stress intensity factors for various surface cracks with t/R=0.1. The approximation solutions are within $\pm2.5%$ of the those of finite element analysis using symmetric model of one-forth of a vessel under pressure loading, and 1-3% higher under pressurized thermal shock condition. The analysis results confirm that the approximation method provides sufficiently accurate stress intensity factor values for the axial semi-elliptical flaws on the surface of the reactor pressure vessel.

• Progress in Superconductivity
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• 제4권1호
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• pp.37-41
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• 2002

In this work. we have designed two different kinds of Rapid Single Flux Quantum (RSFQ) OR-gates. One was based on the already developed RSFQ cells and the other was aimed to develop a more compact version. In the first circuit, we used a combination of two D Flip-Flops and a merger and in the other circuit we used a combination of RS Flip-Flops and Confluence Buffer. We tested the circuit performance by using the simulation tools, Xic and Wrspice. We obtained the operation margins of the circuit elements by a margin calculation program, and we obtained the minimum operation margins of $\pm$30%. The circuits were laid out, aimed to fabricate by using the existing KRISS Nb process. KRISS Nb process includes the $Nb／Al_2$$O_3$／Nb trilayer fabricated by DC magnetron sputtering and the reactive ion etching technique for the definition of the features. The major tools used in the layouts were Xic and L-meter.

• EDISON SW 활용 경진대회 논문집
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• 제3회(2014년)
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• pp.385-397
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• 2014

신약을 개발하거나 단백질 구조를 예측하는데 Molecular Mechanics (MM)의 방법을 사용한다. 하지만, MM 만으로는 자연현상에서 일어나는 결과를 정확하게 기술하기 어렵다. 본 연구는 기존의 MM 방법으로는 정확히 예측이 불가능한 비 공유결합 중 하나인 ${\pi}-{\pi}$ interaction을 양자역학 계산을 통해 정확한 예측이 가능한지 보았다. ${\pi}-{\pi}$ interaction 이란 생체 내, 의약 화합물에서 발견되는 결합이기 때문에, 단백질과 결합하는 구조의 예측이 중요하다고 할 수 있다. 본 실험은 ${\pi}-{\pi}$ interaction을 갖는 Sandwich, T shape, 그리고 Parallel displaced 세 가지 모형을 가지고 양자역학 계산을 수행하였다. 양자역학 계산은 DFT의 세가지 함수 M06_2X, M05_2X, B3LYP를 이용하였다. 실험결과에서 세 가지 함수가 각기 다른 결과를 보였는데, M06_2X의 결과에서 ${\pi}-{\pi}$ interaction을 더 정확하게 계산하였다. 이러한 결과를 바탕으로, 양자역학의 방법을 통해 MM에서는 예측이 불가능한 ${\pi}-{\pi}$ interaction을 계산 할 수 있고 이 부분을 고려하여 화합물 간의 결합구조를 예측을 향상시킬 수 있다.

• Bulletin of the Korean Chemical Society
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• 제29권3호
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• pp.679-681
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• 2008

• Bulletin of the Korean Chemical Society
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• 제30권7호
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• pp.1539-1542
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• 2009

Using one-range addition theorems for Slater type orbitals (STOs) and Coulomb-Yukawa like correlated interaction potentials (CIPs) introduced by the author, the series expansion formulae are derived for the multicenter multielectron integrals. The expansion coefficients occurring in these relations are presented through the overlap integrals of two STOs. The convergence of series expansion relations is tested by calculating concrete cases. The accuracy of the results is quite high for quantum number, screening constants and location of orbitals. The final results are especially useful in the calculation of multielectron properties for atoms and molecules when Hartree-Fock-Roothaan (HFR) and explicitly correlated methods are employed.

• Journal of the Optical Society of Korea
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• 제3권1호
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• pp.1-9
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• 1999

We have studied the sensitivity of four different phase shift measurement schemes with a Mach-Zehnder interferometer. The input light is considered to be in a coherent state and the detectors are assumed to be ideal with the quantum efficiency of unity. It is shown by direct calculation of the operators corresponding to the measurement schemes that the uncertainty of the phase-shift measurement is limited to the classical one $\frac{1}{\sqrt{m}}$(m is the average number of the photons in the input state) regardless of the phase-shift measurement schemes.

• Bulletin of the Korean Chemical Society
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• 제34권1호
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• pp.179-187
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• 2013

We describe newly developed software named KPACK for relativistic electronic structure computation of molecules containing heavy elements that enables the two-component ab initio calculations in Kramers restricted and unrestricted formalisms in the framework of the relativistic effective core potential (RECP). The spin-orbit coupling as relativistic effect enters into the calculation at the Hartree-Fock (HF) stage and hence, is treated in a variational manner to generate two-component molecular spinors as one-electron wavefunctions for use in the correlated methods. As correlated methods, KPACK currently provides the two-component second-order M${\o}$ller-Plesset perturbation theory (MP2), configuration interaction (CI) and complete-active-space self-consistent field (CASSCF) methods. Test calculations were performed for the ground states of group-14 elements, for which the spin-orbit coupling greatly influences the determination of term symbols. A categorization of three procedures is suggested for the two-component methods on the basis of spin-orbit coupling manifested in the HF level.

• Bulletin of the Korean Chemical Society
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• 제34권2호
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• pp.415-420
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• 2013

Effect of chemical substitution at the para-position of the thiophenoxyl radical has been theoretically investigated in terms of energetics, structures, charge densities and orbital shapes for the ground and first electronically excited states. It is found that the adiabatic energy gap increases when $CH_3$ or F is substituted at the para-position. This change is attributed to the stabilization of the ground state of thiophenoxyl radical through the electron-donating effect of F or $CH_3$ group as the charge or spin of the singly-occupied molecular orbital is delocalized over the entire molecule especially in the ground state whereas in the excited state it is rather localized on sulfur and little affected by chemical substitutions. Quantitative comparison of predictions based on four different quantum-mechanical calculation methods is presented.

• 한국전기전자재료학회:학술대회논문집
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• 한국전기전자재료학회 1999년도 추계학술대회 논문집
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• pp.441-444
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• 1999

This paper analyzed arbitrary Energy band profile heterostructures by solving Schrodinger\`s equation the 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 to account for the whole system. 2DEG from both of the structures are obtained and compared with the data available in the literatures. Differential capacitances are also calculated from the concentration profiles obtained. Finally theoretical predictions for both of 2DEGs and the capacitances show good agreement with the experimental data referred in this study.