• 대한화학회지
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• 제45권3호
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• pp.207-212
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• 2001

1.4-Diaza-1,3-butadiene(1,4-DAB)과 acrolein 과의 Diels-Alder 반응의 반응성을 조사하기 위해 1,4-DAB의 말단 두 질소에 전자를 끌거나 주는 기들을 치환시킨 여러 치환 1,4-DAB들에 대해 DFT계산을 수행하였다. 최적화된 구조들에 대해 계산된 FMO(Frontier Mole cular Orbital) 에너지로서 상대적인 반응성을 설명할 수 있었다. 즉, 전자를 주는 기가 치환될 경우에는 normal electron demand 반응이 유리하며, 전자를 끄는 기가 치환될 경우에는 inverse electron demand 반응 메카니즘으로 진행됨을 알 수 있었다.

• Bulletin of the Korean Chemical Society
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• 제28권4호
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• pp.596-600
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• 2007

The structures and energies of p-tert-butylcalix[5]crown-6-ether (1) and its alkylammonium complexes have been calculated by DFT B3LYP/6-31G(d,p) method. We have studied the binding sites of these host-guest complexes focusing on the p-tert-butylcalix[5]arene pocket (endo) or the crown-6-ether moiety (exo) of 1. The smaller alkylammonium cations have the better complexation efficiency with p-tert-butylcalix[5]crown-6- ether than the bulkier alkylammonium ions. For the sec- and tert-butylammonium ions, the hydrogen-bond distances of the exo-complexes are shorter, therefore, stronger than the endo-cases. This DFT calculated result is in parallel with the trend of the experimental association constants of the branched butylammonium ions.

• Bulletin of the Korean Chemical Society
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• 제34권8호
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• pp.2276-2280
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• 2013

The accurate prediction of vertical excitation energies is very important for the development of new materials in the dye and pigment industry. A time-dependent density functional theory (TD-DFT) approach coupled with 22 different exchange-correlation functionals was used for the prediction of vertical excitation energies in the halogenated copper phthalocyanine molecules in order to find the most appropriate functional and to determine the accuracy of the prediction of the absorption wavelength and observed spectral shifts. Among the tested functional, B3LYP functional provides much more accurate vertical excitation energies and UV-vis spectra. Our results clearly provide a benchmark calibration of the TD-DFT method for phthalocyanine based dyes and pigments used in industry.

• 한국산업정보학회논문지
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• 제10권2호
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• pp.102-108
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• 2005

CIELAB 좌표계는 휘도 성분과 색도 성분으로 구성되므로 인간의 시각적 특성과 유사한 좌표계이다. 그런데 우리가 보통 일상 생활에서 접하는 컴퓨터화면 등은 RGB좌표계를 이용한 색상을 표현한다. 본 논문에서는 인간의 시각적 특성을 이용하여 보다 더 비가시적이고 효과적인 컬러 정지 영상의 디지털 워터마킹 기법을 제안한다. RGB 좌표계는 세 가지 색도 성분만으로 구성되므로, RGB 좌표계로 이루어진 원본 컬러 영상을 CIELAB 좌표계로 변환한 후, 변환된 CIELAB 좌표계 에서 색도 성분 중 하나인 a* 영역을 DFT 변환하여 주파수 처리한 워터마크를 삽입하는 방법이다.

• 한국통신학회논문지
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• 제40권2호
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• pp.307-309
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• 2015

본 논문은 LTE-A 시스템 상향링크에서 채널누수 문제를 해결하고 스펙트럼 효율을 개선하기 위한 DFT 기반 채널추정 기법을 제안하였다. 제안하는 추정기는 기존 추정기들과 비교하여 사용자 및 셀 스펙트럼 효율을 뛰어나게 개선할 수 있음을 확인하였다.

• Journal of Communications and Networks
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• 제13권5호
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• pp.449-455
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• 2011

Inspired by fast Jacket transforms, we propose simple factorization and construction algorithms for the M-dimensional discrete Fourier transform (DFT) matrices underlying generalized Chinese remainder theorem (CRT) index mappings. Based on successive coprime-order DFT matrices with respect to the CRT with recursive relations, the proposed algorithms are presented with simplicity and clarity on the basis of the yielded sparse matrices. The results indicate that our algorithms compare favorably with the direct-computation approach.

• 대한전기학회:학술대회논문집
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• 대한전기학회 2003년도 하계학술대회 논문집 D
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• pp.2678-2680
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• 2003

본 논문에서는 sliding-DFT의 순환구현을 기반한 실시간 위상 측정 앨고리즘을 제시하였다. 종래의 순환형 SDFT 기반 위상 측정 기법은 단일 계수를 사용하기 때문에 계수 근사가 적용되는 하드웨어 구현시 심각한 오차 파급 특성을 나타낸다. 본 논문에서는 순환 구조이면서 회전 위상을 보정을 통해 N-point DFT의 N개의 모든 계수를 적용한 위상 측정 기법을 제시하였고, FPGA 등 하드웨어 구현에 있어서 계수의 유한 비트 근사에 따르는 성능 열화를 해석하였다. 제안한 위상측정 앨고리즘은 실시간 다채널 위상 측정이 가능하도록 FPGA에 구현하였고 동작을 확인하였다.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2013년도 제45회 하계 정기학술대회 초록집
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• pp.136-136
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• 2013

High-resolution photoemission spectroscopy (HRPES) measurements were collected and density functional theory (DFT) calculations were conducted to track the coverage dependent variation of the absorption structure of 2-thiophenecarboxaldehyde (C4H3SCHO: TPCA) on the Ge(100) surface at room temperature. In an effort to identify the most probably adsorption structures on the Ge(100) surface, we deposited TPCA molecules at a low coverage and at a high coverage and compared the differences between the electronic features measured using HRPES. The HRPES data provided three possible adsorption structures of TPCA on the Ge(100) surfaces, and DFT calculations were used to determine the plausibility of the structures. HRPES analysis, corroborated by DFT calculations, indicated that an S-dative bonded structure was the most probable adsorption structure at relatively lower coverage levels, the [4+2] cycloaddition structure was the second most probable structure, and the [2+2]-C=O cycloaddition structure was the last probable structure on the Ge(100) surfaces at relatively higher coverage levels.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2013년도 제45회 하계 정기학술대회 초록집
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• pp.127.1-127.1
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• 2013

Recent experimental evidence that fluorinated graphene creates local magnetic moments around F adatoms has not been supported by semilocal density-functional theory (DFT) calculations where the adsorption of an F adatom induces no magnetic moment in graphene. Here, we show that such an incorrect prediction of the nonmagnetic ground state is due to the self-interaction error inherent in semilocal exchange-correlation functionals. The present hybrid DFT calculation for an F adatom on graphene predicts not only a spin-polarized ground state with a spin moment of ${\sim}1{\mu}_B$, but also a long-range spin polarization caused by the bipartite nature of the graphene lattice as well as the induced spin polarization of the graphene states. The results provide support for the experimental observations of local magnetic moments in fluorinated graphene.

• 대한화학회지
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• 제63권1호
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• pp.24-28
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• 2019

In this work, we discuss where the failure of Kohn-Sham Density Functional Theory (DFT) occurs in weak interactions. We have adopted density-corrected density functional calculations and dispersion correction separately to find out whether the failure is due to density-driven error or functional error. The results of Benzene Ar complex, one of the most common examples of van der Waals interactions, show that DFT calculations of van der Waals interaction suffer from functional error, rather than density-driven error. In addition, errors in DFT calculations of the S22 dataset, which contains small to relatively large (30 atoms) complexes with non-covalent interactions, are governed by functional errors.