• Journal of the Korean Institute of Telematics and Electronics D
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• v.35D no.11
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• pp.38-45
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• 1998

A new set of MQW LD rate equations is proposed that include the interwell carrier transport effect assuming it is dominated by holes. Solving the rate equations, the DC transient response of MQW was obtained and it was shown that uneven carrier concentrations exist due to the interwell carrier transport effect. In addition, it was found that the large number of quantum wells can limit the LD modulation speed and InGaAlAs barriers with smaller valence band offsets can have larger modulation speeds. It is expected that the proposed rate equations can find useful applications in designing the optimal MQW LD structures for high speed applications.

• JSTS:Journal of Semiconductor Technology and Science
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• v.15 no.4
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• pp.454-461
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• 2015

Light enhancement of GaN based light emitting diodes (LEDs) have been investigated by texturing the top p-GaN surface. Nano-textured LEDs have been fabricated using self-assembled Ni nano mask during dry etching process. Experimental results were further compared with simulation data. Three types of LEDs were fabricated: Conventional (planar LED), Surface nano-porous (porous LED) and Surface nano-cluster (cluster LED). Compared to planar LED there were about 100% and 54% enhancement of light output power for porous and cluster LED respectively at an injection current of 20 mA. Moreover, simulation result showed consistency with experimental result. The increased probability of light scattering at the nano-textured GaN-air interface is the major reason for increasing the light extraction efficiency.

• 한국정보디스플레이학회:학술대회논문집
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• 2006.08a
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• pp.121-124
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• 2006

A novel quantum chemical molecular dynamics program, 'Colors' was developed to simulate the electronic structure of rare earth-doped phosphor materials as well as the destruction processes of MgO protecting layer in plasma display panel (PDP). We have also developed a quantitative prediction method based on Monte Carlo simulation technique to evaluate the electrical conductivity of insulators, semiconductors, and metals as well as the spatial distribution of electron density by Colors code. All these original simulators enable us to study theoretically a variety of materials related to PDP.

• Bulletin of the Korean Chemical Society
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• v.32 no.12
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• pp.4210-4214
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• 2011

Quasiclassical trajectory (QCT) calculations of Ne + ${H_2}^+$ reaction have been carried out on the adiabatic potential energy surface of the ground state $1^2$ A'. The reaction probability of the title reaction for J = 0 has been calculated, and the QCT result is consistent with the previous quantum mechanical wave packet result. Quasiclassical trajectory calculations of the four polarization-dependent differential cross sections have been carried out in the center of mass (CM) frame. The P(${\theta}_r$), P(${\phi}_r$) and P(${\theta}_r$, ${\phi}_r$) distributions, the k-k'-j' correlation and the angular distribution of product rotational vectors are presented in the form of polar plots. Due to the well in $1^2$ A' PES, the reagent vibrational excitation has greater influence on the polarization of the product rotational angular momentum vectors j' than the collision energy.

• Advances in nano research
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• v.1 no.3
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• pp.133-151
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• 2013

The availability of advanced nanotechnological methodologies (experimental and theoretical) has widened the investigation of biological/organic matter in interaction with substrates. Minerals are good candidates as substrates because they may present a wide variety of physico-chemical properties and surface nanostructures that can be used to actively condense and manipulate the biomolecules. Scanning Probe Microscopy (SPM) is one of the best suited techniques used to investigate at a single molecule level the surface interactions. In addition, the recent availability of high performance computing has increased the possibility to study quantum mechanically the interaction phenomena extending the number of atoms involved in the simulation. In the present paper, firstly we will briefly introduce new SPM technological developments and applications to investigate mineral surfaces and mineral-biomolecule interaction, then we will present results on the specific RNA-mineral interaction and recent basics and applicative achievements in the field of the interactions between other fundamental biological molecules and mineral surfaces from both an experimental and theoretical point of view.

• Proceedings of the Korea Information Processing Society Conference
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• 2014.11a
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• pp.118-121
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• 2014

격자 양자 색역학(Lattice Quantum ChromoDynamics; Lattice QCD)은 자연계에 존재하는 중력, 전자 기력, 약한 핵력, 그리고 강한 핵력 등의 기본적인 상호작용 중 강한 핵력의 상호작용을 이해하기 위한 핵물리 분야의 이론이다. 이 물리 역학은 몬테 카를로(Monte Carlo) 기법을 이용하여 대규모 수치 연산을 필요로 하고, 수행시간 단축을 위하여 병렬처리가 필요하다. 본 논문에서는 격자 양자 색역학에서 요구되는 대규모 수치 연산에 대하여 마이크로프로세서와 성능가속기에 최적의 작업부하 분배를 통한 이기종 병렬처리 방법을 제안하고 성능가속기반을 사용한 방법과 제안 방법의 성능을 비교한다.

• Bulletin of the Korean Chemical Society
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• v.14 no.4
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• pp.491-496
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• 1993

A class A ${\beta}$-lactamase from Staphylococcus aureus PC1 complexed with 3R,5R-clavulanate is studied. The starting geometry for the computation is the crystal structure of the ${\beta}$-lactamase. Docking of the clavulanate to the enzyme is done exploiting the requirements of electrostatic and shape complementarity between the enzyme and clavulanate. This structure is then hydrated by water molecules and refined by energy minimization and short molecular dynamics simulation. In the energy refined structure of this complex, the carboxyl group of the clavulanate is hydrogen bonded to Lys-234, and the the carbonyl carbon atom of the clavulanate is adjacent to the $O_{\gamma}$ of Ser-70. It is found that a crystallographic water molecule initially located at the oxyanion hole, which is formed by the two -NH group of Ser-70 and Gln-237, is replaced by the carbonyl oxygen atom of the 3R,5R-clavulanate after docking and energy reginement. The crystallographic water molecules are proved to be important in ligand binding. Glu-166 residue is found to be repulsive to the binding of clavulanate, which is in agreement with experimental observation. Arg-244 residue is found to be important to the binding of clavulanate as well as to interaction with C2 side chain of the clavulanate. The electron density redistribution of the clavulanate on binding to the ${\beta}$-lactamase in studied by an ab initio quantum-mechanical calculation. A significant redistribution of electron density of the clavulanate is induced by the enzyme, toward the enzyme, toward the transition state of the enzymatic reaction.

• Journal of Photoscience
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• v.9 no.2
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• pp.51-54
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• 2002

We propose a novel mechanism (Twist Sharing Mechanism) for the cis-trans photoisomerization of rhodopsin, based on the molecular dynamics (MD) simulation study. New things devised in our simulations are (1) the adoption of Mt. Fuji potentials in the excited state for twisting of the three bonds C9=C10, C11=C12 and C13=14 which are modeled using the detailed ab initio quantum chemical calculations and (2) to use the rhodopsin structure which was resolved recently by the X-ray crystallographic study. As a result, we found the followings: Due to the intramolecular steric hindrance between 20-methyl and 10-H in the retinal chromophore, the C12-C13 and C10-C11 bonds are considerably twisted counterclockwise in rhodopsin, allowing only counterclockwise rotation of the C11 =C12 in the excited state. The movement of 19-methyl in rhodopsin is blocked by the surrounding three amino acids, Thr 118, Met 207 and Tyr 268, prohibiting the rotation of C9=C10. As a result only all-trans form of the chromophore is obtainable as a photoproduct. At the 90$^{\circ}$ twisting of C11=C12 in the course of photoisomerization, twisting energies of the other bonds amount to about 20 kcal/mol. If the transition state for the thermal isomerization is assumed to be similar to this structure, the activation energy for the thermal isomerization around C11=C12'in rhodopsin is elevated by about 20 kcal/mol and the thermal isomerization rate is decelerated by 10$\^$-14/ times than that of the retinal chromophore in solution, protecting photosignal from the thermal noise.

• Journal of the Korean Chemical Society
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• v.60 no.2
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• pp.131-136
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• 2016

Copper ion induced photoluminescence (PL) quenching dynamics and recovery of the PL by zinc ions were investigated for CdSe based nanocrystals. When copper ions were added, CdSe quantum dots showed fast and dramatically PL quenching whereas PL of CdSe nanorod gradually decreased. In the presence of zinc ions, the PL of CdSe/CdS (core/shell) nanocrystals that have quenched by copper ions was efficiently recovered. It showed that the PL intensity of nanocrystals increased by 50% in a solution containing 1 μM zinc ions. The PL intensity was increasing with increasing zinc ions, and could be described by Langmuir binding isotherm model. We showcase that the CdSe based nanocrystals can be used as fluorescence turn-on sensor.

• Bulletin of the Korean Chemical Society
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• v.33 no.1
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• pp.143-148
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• 2012

The photodissociation dynamics of cyclopropyl bromide ($C_3H_5Br$) and cyclobutyl bromide ($C_4H_7Br$) at 234 nm was investigated. A two-dimensional photofragment ion-imaging technique coupled with a [2+1] resonanceenhanced multiphoton ionization scheme was utilized to obtain speed and angular distributions of the nascent $Br(^2P_{3/2})$ and $Br^*(^2P_{1/2})$ atoms. The recoil anisotropies for the Br and $Br^*$ channels were measured to be ${\beta}_{Br}=0.92{\pm}0.03$ and ${\beta}_{Br^*}=1.52{\pm}0.04$ for $C_3H_5Br$ and ${\beta}_{Br}=1.10{\pm}0.03$ and ${\beta}_{Br^*}=1.49{\pm}0.05$ for $C_4H_7Br$. The relative quantum yield for Br was found to be ${\Phi}_{Br}=0.13{\pm}0.03$ and for $C_3H_5Br$ and $C_4H_7Br$, respectively. The soft radical limit of the impulsive model adequately modeled the related energy partitioning. The nonadiabatic transition probability from the 3A' and 4A' potential energy surfaces was estimated and discussed.