• Journal of the Korean Chemical Society
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• v.45 no.3
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• pp.207-212
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• 2001

DFT calculations have been performed on several substituted 1,4-diaza-1,3-butadienes (1,4-DABs) with electron donating and withdrawing groups at the terminal two nitrogens to investigate the reactivity of Diels-Alder reaction with acrolein. The calculated FMO (Frontier Molecular Orbital) energies for the optimized 1,4-disubstituted-1,4-DABs have been used to explain both normal and inverse electron demand Diels-Alder reactions. It is shown that the electron donating and withdrawing substituents lead to the normal(HOMO diene controlled) and inverse electron demand (LUMO diene controlled) Diels-Alder reactions, respectively.

• Bulletin of the Korean Chemical Society
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• v.28 no.4
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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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• v.34 no.8
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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.

• Journal of Korea Society of Industrial Information Systems
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• v.10 no.2
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• pp.102-108
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• 2005

CIELAB coordinate is represented by one lightness component and two chromaticity components and similar to human visual system. Visual devices such as computer monitor display images using RGB coordinate. We propose a technique for inserting the watermark of visually recognizable mark into the middle frequency domain of image. RGB coordinate image is transformed into CIELAB coordinate, which include the characteristics of Human vision and then a* component is transformed into DFT(Discrete Fourier transform) transform.

• The Journal of Korean Institute of Communications and Information Sciences
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• v.40 no.2
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• pp.307-309
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• 2015

In this letter, a DFT-based channel estimator is proposed for the uplink of LTE-A systems to solve the leakage and enhance the spectral efficiency. It is confirmed that the proposed estimator can significantly improve user and cell spectral efficiencies compared to conventional estimators.

• Journal of Communications and Networks
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• v.13 no.5
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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.

• Proceedings of the KIEE Conference
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• 2003.07d
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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.

• Proceedings of the Korean Vacuum Society Conference
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• 2013.08a
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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.

• Proceedings of the Korean Vacuum Society Conference
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• 2013.08a
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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.

• Journal of the Korean Chemical Society
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• v.63 no.1
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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.