• 한국진공학회지
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• 제15권1호
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• pp.50-56
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• 2006

[ $Si(5\;5\;12)-2{\times}1$ ] 표면에 벤젠과 피리딘의 흡착구조를 80K 온도에서 주사 터널링 현미경과 density functional theory 계산 방법으로 연구했다. 벤젠 분자는 기울어진 butterfly 형태로 $Si(5\;5\;12)-2\times1$의 D2, D3 유닛에 두 개의 adatom과 강하게 결합된다. 흡착 벤젠 분자에 두 개의 C=C 이중 결합이 있으며 탄소와 Si adatom 사이에 $di-\sigma$ 결합이 있다. 피리딘 분자는 Si-N dative 결합 또는 $di-\sigma$ 형태로 D2와 D3 유닛의 adatom과 결합을 한다 질소 원자의 홀전자쌍에 의해 결합된 dative 결합은 수직 형태의 구조를 띠며 $di-\sigma$ 결합보다 더 안정한 것으로 나타났다. $Di-\sigma$ 결합은 Si-C2와 Si-C5 또는 Si-Nl와 Si-C4으로 형성된다.

• Advances in nano research
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• 제10권4호
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• pp.339-347
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• 2021

In the framework of the density functional theory combined with the method of non-equilibrium Green functions (DFT + NEGF), the electric transport properties of a one-dimensional nanodevice consisting of telescoping polyprismanes with various types of electrical conductivity were studied. Its transmission spectra, density of state, current-voltage characteristic, and differential conductivity are determined. It was shown that C_[14,17], C_[14,11], C_[14,16], C_[14,10] show a metallic nature, and polyprismanes C_[14,5], C_[14,4] possess semiconductor properties and has a band gap of 0.4 eV and 0.6 eV, respectively. It was found that, when metal C_[14,11], C_[14,10] and semiconductor C_[14,5], C_[14,4] polyprismanes are coaxially connected, a Schottky barrier is formed and a weak diode effect is observed, i.e., manifested valve (rectifying) property of telescoping polyprismanes. The enhancement of this effect occurs in the nanodevices C_[14,17] - C_[14,11] - C_[14,5] and C_[14,16] - C_[14,10] - C_[14,4], which have the properties of nanodiode and back nanodiode, respectively. The simulation results can be useful in creating promising active one-dimensional elements of nanoelectronics.

• Advances in nano research
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• 제10권5호
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• pp.471-479
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• 2021

In the framework of the density functional theory combined with the method of non-equilibrium Green functions (DFT + NEGF), the electric transport properties of a one-dimensional nanodevice consisting of telescoping polyprismanes with various types of electrical conductivity were studied. Its transmission spectra, density of state, current-voltage characteristic, and differential conductivity are determined. It was shown that C_[14,17], C_[14,11], C_[14,16], C_[14,10] show a metallic nature, and polyprismanes C_[14,5], C_[14,4] possess semiconductor properties and has a band gap of 0.4 eV and 0.6 eV, respectively. It was found that, when metal C_[14,11], C_[14,10] and semiconductor C_[14,5], C_[14,4] polyprismanes are coaxially connected, a Schottky barrier is formed and a weak diode effect is observed, i.e., manifested valve (rectifying) property of telescoping polyprismanes. The enhancement of this effect occurs in the nanodevices C_[14,17] - C_[14,11] - C_[14,5] and C_[14,16] - C_[14,10] - C_[14,4], which have the properties of nanodiode and back nanodiode, respectively. The simulation results can be useful in creating promising active one-dimensional elements of nanoelectronics.

• 전자공학회논문지SC
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• 제44권6호
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• pp.29-34
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• 2007

주파수 스펙트럼 분석은 한정된 대역폭을 갖는 통신 시스템에서 변조 신호, Distortion, 및 잡음 등을 측정케 하여 그 성능 분석을 위하여 매우 중요하다. 이와 같은 주파수 스펙트럼 분석은 Fourier Transform방법에 의존하는바 fourier Transform방법은 Radix-2 DIT DFT인 FFT 알고리즘에 의하여 시간영역 입력신호를 A/D 컨버터에 의해 샘플링한 이산 입력신호에 대하여 수학적 변환 과정을 통하여 주파수 스펙트럼의 분석을 수행한다. 본 연구에서는 디지털 스펙트럼 분석기를 TMS320F2812 DSP를 기본 프로세서로 하며 65MSPS의 성능을 갖는 AD9244 A/D 컨버터를 사용하여 HW를 구성하였으며, FFT 알고리즘을 수행하기 위한 S/W모듈은 C28X 기반 S/W모듈을 사용하였다. 이와 같이 고성능 DSP에 기반을 둔 주파수 스펙트럼 분석기의 구성은 이동통신 무전 중계기 단위로서 실시간으로 주파수 스펙트럼의 분석을 가능하게 하여 각 채널의 서비스 품질 및 서비스 여부를 실시간으로 감시할 수 있는 Server 시스템의 핵심기능을 제공하였다.

• 통합자연과학논문집
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• 제16권4호
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• pp.123-131
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• 2023

Breast cancer continues to pose a substantial worldwide health challenge, thereby requiring the development of innovative strategies to discover new therapeutic interventions. Signal Transducer and Activator of Transcription 3 (STAT-3) has been identified as a significant factor in the development of several types of cancer, including breast cancer. This is primarily attributed to its diverse functions in promoting tumour formation and conferring resistance to therapeutic interventions. This study presents an in silico drug repositioning approach that focuses on identifying specific inhibitors of STAT-3 for the purpose of treating breast cancer. We initially examined the structural and functional attributes of STAT-3, thereby elucidating its crucial involvement in cellular signalling cascades. A comprehensive virtual screening was performed on a diverse collection of drugs that have been approved by the FDA from zinc15 database. Various computational techniques, including molecular docking, cross docking, and cDFT analysis, were utilised in order to prioritise potential candidates. This prioritisation was based on their predicted binding energies and outer molecular orbital reactivity. The findings of our study have unveiled a Dihydroergotamine and Paritaprevir that have been approved by the FDA and exhibit considerable promise as selective inhibitors of STAT-3. In conclusion, the utilisation of our in silico drug repositioning approach presents a prompt and economically efficient method for the identification of potential compounds that warrant subsequent experimental validation as selective STAT-3 inhibitors in the context of breast cancer. The present study highlights the considerable potential of employing computational strategies to expedite the drug discovery process. Moreover, it provides valuable insights into novel avenues for targeted therapeutic interventions in the context of breast cancer treatment.

• Bulletin of the Korean Chemical Society
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• 제31권3호
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• pp.595-598
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• 2010

Ab initio and DFT molecular orbital calculations predict that acetyl radical reacts with acetylene through interactions primarily involving the SOMO of the radical and the in-plane ${\pi}$-bond of acetylene. An energy barrier (${\Delta}E_1$) of 39.6 kJ $mol^{-1}$ is predicted for the preferred anti arrangement of reactants at the CCSD(T)/cc-pVDZ//BHandHLYP/cc-pVDZ level of theory. NBO analysis reveals additional interactions between the radical SOMO and the nearby C-H ${\sigma}$-bond in acetylene worth about 10% of the total transition state interaction energy. This type of orbital interaction has not previously been observed in radical addition reactions involving C-C ${\pi}$-bonds.

• JSTS:Journal of Semiconductor Technology and Science
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• 제11권3호
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• pp.198-206
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• 2011

This paper presents a new programmable compensation circuit (PCC) for a System-on-Chip (SoC). The PCC is integrated with $0.18-{\mu}m$ BiCMOS SiGe technology. It consists of RF Design-for-Testability (DFT) circuit, Resistor Array Bank (RAB) and digital signal processor (DSP). To verify performance of the PCC we built a 5-GHz low noise amplifier (LNA) with an on-chip RAB using the same technology. Proposed circuit helps it to provide DC output voltages, hence, making the RF system chain automatic. It automatically adjusts performance of an LNA with the processor in the SoC when it goes out of the normal range of operation. The PCC also compensates abnormal operation due to the unusual PVT (Process, Voltage and Thermal) variations in RF circuits.

• Bulletin of the Korean Chemical Society
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• 제20권7호
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• pp.809-814
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• 1999

Computations are reported for the very floppy cumulenones H2CnO (n = 3-7). The structures, harmonic frequencies and dipole moments are computed using the DFT and MP2 methods. H2C6O and H2C7O are treated for the first time. The carbon skeletons in ground states of these molecules with smaller number of carbon atoms are found to be bent, but very floppy. Those of the cumulenones with higher number of carbon atoms are predicted to be nearly linear. All the molecules are predicted to be of Cs symmetry by the present results. Good agreement with the available experimental observations is obtained.

• Bulletin of the Korean Chemical Society
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• 제29권10호
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• pp.1920-1926
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• 2008

We investigated the C-H bond activation mechanism of aldimine by the [RhCl$(PPH_3)_3$] model catalyst using DFT B3LYP//SBKJC/6-31G*/6-31G on GAMESS. Due to their potential utility in organic synthesis, C-H bond activation is one of the most active research fields in organic and organometallic chemistry. C-H bond activation by a transition metal catalyst can be classified into two types of mechanisms: direct C-H bond cleavage by the metal catalyst or a multi-step mechanism via a tetrahedral transition state. There are three structural isomers of [RhCl$(PH_3)_2$] coordinated aldimine that differ in the position of chloride with respect to the molecular plane. By comparing activation energies of the overall reaction pathways that the three isomeric structures follow in each mechanism, we found that the C-H bond activation of aldimine by the [RhCl$(PH_3)_3$] catalyst occurs through the tetrahedral intermediate.

• 대한화학회지
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• 제53권1호
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• pp.7-16
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• 2009

Bz-$H_2O$와 [Bz-$H_2O]^+$의 가능한 구조(N-1, N-2, C-1, C-2, 그리고 TS)에 대하여 여러 이론 수준에 서 분자구조를 최적화 하였으며, 조화 진동주파수를 계산하여 IR 스펙트럼을 예측하였다. 분자 구조의 최적화에서 가장 높은 이론 수준은 B3LYP/cc-pVQZ이며, 보다 정확한 결합에너지를 구하기 위하여 MP2 수준에서 한 점(single point) 에너지 계산을 하였다. 또한 영점 진동에너지(zero-point vibrational energy) 보정을 하여 실험값과 비교하였다. 결합에너지는 N-1 구조에 대하여 MP2/cc-pVQZ//B3LYP/cc-pVQZ 이론 수준에서 $D_e$ 값이 3.92 kcal/mol, 그리고 $D_0$ 값은 3.11 kcal/mol로 계산되었으며, 같은 이론 수준에서 [Bz-$H_2O]^+$의 C-1 구조에 대해서 $D_e$ 값은 9.06 kcal/mol 그리고 $D_0$ 값은 7.82 kcal/mol로 계산되어 실험값 과 비교적 잘 일치하는 것으로 나타났다.