• Journal of the Korean Institute of Electrical and Electronic Material Engineers
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• v.24 no.6
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• pp.510-514
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• 2011

Based on first-principles LCAO method, we study the electronic and atomic structures of DNA nucleobases adenine (A), thymine (T), guanine (G), and cytosine (C) adsorbed on graphene surfaces. The ${\pi}-{\pi}$ stacking interactions between graphene and nucleobases lead to the bilayer geometries similar to the Bernal stacked graphite. Through the density of states and charge density analyses, it is found that nucleobases are physisorbed on graphene by dispersive interactions with negligible charge exchange. Our calculations reproduce the atomic structures obtained in previous plane wave calculations accurately with much less computation, and well describe the delocalized ${\pi}-{\pi}$ interactions in graphene-nucleobases system, indicating that the LCAO method is very efficient for investigating graphene-bio systems.

• Nuclear Engineering and Technology
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• v.34 no.3
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• pp.202-210
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• 2002

The details of the electronic structure of the perfect crystal provides a critically important foundation for understanding the various defect states in uranium dioxide. In order to understand the local defect and impurity mechanism, the calculation of electronic structure of UO$_2$ in the one-electron approximation was carried out, using a semi-empirical tight-binding formalism(LCAO) with and without f-orbitals. The energy band, local and total density of states for both spin states are calculated from the spectral representation of Green’s function. The bonding mechanism in Perfect lattice of UO$_2$ is discussed based upon the calculations of band structure, local and total density of states.

• Journal of the Korean Chemical Society
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• v.30 no.2
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• pp.172-180
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• 1986

The Hammett's substituent constants were analyzed for the substituted-benzoic acid, -benzene and -naphthalene by LCAO MO method. Hammett's ${\sigma}$-values have been theoretically proved to treat as the sum of independent contribution of inductive effect and resonance effect. That is, Is (static inductive effect) and Id (dynamic inductive effect) corresponding to inductive effect are chosen as net charge and approximate self atom polarizability indices respectively, and ${\Delta}E^{HOMO}$ which is the difference in HOMO energy level between substituted molecule and unsubstituted molecule as resonance effect. In conclusion, it has been found that the observed ${\sigma}$-values depend on the sum of Id, Is and ${\Delta}E^{HOMO}$.

• Proceeding of EDISON Challenge
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• 2016.03a
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• pp.270-272
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• 2016

제일원리 전자구조 계산을 통하여 현재 활발하게 연구가 진행되고 있는 MoS2 layer에 다양한 전이금속 물질을 치환하여 수소 흡착에너지를 구해보고, 수소 발생 촉매로서 적합한 구조를 구해 보았다. 또한 계산된 density of state의 형태를 분석하여 수소발생반응의 가능성을 알아보았다. 계산 결과, MoS2 layer의 경우 ground states에서 약 2.53eV의 흡착에너지를 가졌고, Ge과 Ir을 치환한 구조에 경우에 대해서는 각각 0.02eV와 -0.12eV로 계산되었다.

• Bulletin of the Korean Chemical Society
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• v.6 no.5
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• pp.264-266
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• 1985

Orthogonalized Slater-type orbitals and Ortho-normalized Slater-type orbitals were derived from the conventional Slater-type orbitals (STO's) by use of the continuous orthonormalizing which is expanded from the Schmidt's orthogonalizing procedure. These orbitals have the merits which STO's have not, such as; they are ortho-normalized each other and have the same numbers of the radial nodes that the real hydrogenlike wave functions do, so that they must be a good basis functions of LCAO MO procedures, i.e., the best approximate representation of SCF method.

• Journal of the Korean Chemical Society
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• v.56 no.2
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• pp.195-200
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• 2012

In this study we present a new approach for computing the partial atomic charge derived from the wavefunctions of molecules. This charge, which we call the "y_charge", was calculated by taking into account the energy level and orbital populations in each molecular orbital (MO). The charge calculations were performed in the software, which was developed by us, developed using the C# programming language. Partial atomic charges cannot be calculated directly from quantum mechanics. According to a partitioning function, the electron density of constituent molecular atoms depends on the electrostatic attraction field of the nucleus. Taking into account the Boltzmann population of each MO as a function of its energy and temperature we obtain a formula of partial charges.

• Proceeding of EDISON Challenge
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• 2017.03a
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• pp.441-447
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• 2017

본 논문에서는 다양한 원소 조합을 통한 다양한 특성과 2D 구조의 형성이 가능한 물질로서 최근 많은 응용에 활용되고 있는 TMD물질에 대하여 strain 엔지니어링 방법을 탐색하고자 하였다. 에디슨 나노물리의 LCAO 기반 DFT 전자구조계산 SW를 이용해 4, 5, 6족의 TMD물질($MX_2$, M = Zr, Nb, Mo; X = S, Se, Te)의 monolayer, bulk 상태에 strain을 가했을 때 전자 구조의 변화를 계산하였다. Band gap 크기, 전자의 effective mass의 변화, direct-indirect gap transition 등을 전이금속의 종류에 따라 분류하여 분석할 수 있었다.

• Proceeding of EDISON Challenge
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• 2016.03a
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• pp.313-318
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• 2016

2차원 화합물 반도체인 Metal monochalcogenides (MMC)는 원자 4층으로 이루어진 tetralayer (TL)가 층상으로 쌓여진 구조이다. 서로 이웃한 tetralayer들이 쌓이는 방법에 따라 4가지의 stacking sequence를(${\beta}$, ${\varepsilon}$, ${\gamma}$, ${\delta}$) 고려할 수 있으며 물질에 따라 상대적인 안정성이 달라진다. GaS는 ${\beta}-type$이 가장 안정하다고 알려져 있다. 이 연구에서는 GaS의 층수를 4층까지 쌓으며, ${\beta}$와 ${\varepsilon}$의 stacking sequence의 모든 경우를 다루어 van der Waals interaction을 고려한 LCAO-DFT 제일원리 계산을 수행하였다. 그 결과를 원자구조의 변화, 에너지 안정성, 전자구조의 변화로 나누어 분석하였다. TL 층이 많을수록 TL의 thickness가 감소하고 더 높은 에너지 안정성을 나타냈다. 또한 stacking sequence를 고려하였을 때 ${\varepsilon}$ stacking을 한 결과가 더 안정한 에너지가 나왔다. 이후 ${\varepsilon}$ stacking을 하였을때의 전자구조 변화를 energy band와 projected density of states를 이용해 관찰하였다.

• Proceeding of EDISON Challenge
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• 2016.03a
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• pp.319-320
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• 2016

아조벤젠 (Azobenzene)은 광스위치분자 소자로서 빛에 의해 분자의 구조가 바뀌는 성질을 가지고 있다. 이러한 특성은 전류를 적절히 조절하는 온/오프 기능의 수행 가능성을 제시한다. 빛의 파장에 따라 두 벤젠 고리를 연결하는 원자들 (CNNC)의 광학여기상태가 달라지며, 그 결과로 CNNC 각도의 변화가 나타난다. 이는 아조벤젠 구조의 변화를 가져오며, 크게 cis-, trans-(CNNC 각도 기준으로 각각 $0^{\circ}$, $180^{\circ}$)로 나눠진다. 이 연구에서는 LCAO-DFT 제일원리 계산을 이용하여, CNNC 각도에 따른 분자 구조의 변화와 안정성을 바닥상태($S_0$)와 광학여기상태($S{\text\tiny{1}},n{\grave{a}}{\pi}^*$)로 나누어 살펴보았다. 그 결과 바닥상태에서는 trans-구조가 가장 안정하였고, 광학여기상태에서는 CNNC 각도가 $90^{\circ}$ 부근에서 가장 안정한 구조를 가졌다. 또한, 바닥상태에서는 cis-, trans-사이에 에너지 장벽이 있는 반면 광학여기상태에서는 에너지 장벽이 없음을 관찰하였다.

• Bulletin of the Korean Chemical Society
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• v.7 no.3
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• pp.183-185
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• 1986

Self-atom polarizability were calculated for 17 polycyclic aromatic hydrocarbons and their metabolites by LCAO-MO method and examined the relation with the carcinogenicity. It has been found that ${\pi}_{1.2.4}$, the sum of self-atom polarizability of 1, 2 and 4 positions forming trans-butadiene frame in a compound, agree quite well with the observed carcinogenic activity, and also, ${\pi}_{1.2.4}$ value increase with the metabolic activiting in agreement with the experimental facts that parent carcinogens activated with metabolism. Accordingly, we suggest that the 1, 2 and 4 positions in the carcinogenic compounds play the most important role in the process of chemical carcinogenesis, and also self-atom polarizability, as one of theoretical reactivity indices, is to be used as a measure of carcinogenic activity.