• Title/Summary/Keyword: DFT-based

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Highly Efficient and Stable Organic Photo-Sensitizers based on Triphenylamine with Multi-anchoring Chromophore for Dye-sensitized Solar Cells (트리페닐아민을 이용한 염료감응형 태양전지 고효율 염료합성)

  • Yang, Hyunsik;Jung, Daeyoung;Jung, Miran;Kim, Jaehong
    • 한국신재생에너지학회:학술대회논문집
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    • 2010.06a
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    • pp.88.1-88.1
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    • 2010
  • Organic dyes, because of their many advantages, such as high molar extinction coefficients, convenience of customized molecular design for desired photophysical and photochemical properties, inexpensiveness with no transition metals contained, and environment-friendliness, are suitable as photosensitizers for the Dye-sensitized Solar Cell (DSSC). The efficiency of DSSC based on metal-free organic dyes is known to be much lower than that of Ru dyes generally, but a high solar energy-to-electricity conversion efficiency of up to 8% in full sunlight has been achieved by Ito et al. using an indoline dye. This result suggests that smartly designed and synthesized metal-free organic dyes are also highly competitive candidates for photosensitizers of DSSCs with their advantages mentioned above. Recently, the performance of DSSC based on metal-free organic dyes has been remarkably improved by several groups. We had reported the novel organic dye with double electron acceptor chromophore, which was a new strategy to design an efficient photosensitizer for DSSC. To verify the strategy, we synthesized organic dyes whose geometries, electronic structures and optical properties were derived from preceding density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations. In this paper, we successfully synthesized the chromophore containing multi-acceptor push-pull system from triphenylamine with thiophene moieties as a bridge unit. Organic dyes with a single electron acceptor and double acceptor system were also synthesized for comparison purposes. The photovoltaic performances of these dyes were compared, and the recombination dark current curves and the incident photon-to-current (IPCE) efficiencies were also measured in order to characterize the effects of the multi-anchoring groups on the open-circuit voltage and the short-circuit current. In order to match specifications required for practical applications to be implemented outdoors, light soaking and thermal stability tests of these DSSCs, performed under $100mWcm^{-2}$ and $60^{\circ}C$ for 1000h.

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A Unified Time-domain Channel Estimator for OFDM based Ubiquitous Broadband Access (OFDM 기반의 유비쿼터스 광대역 접속을 위한 단일화 시간영역 채널 추정기)

  • Seo, Jeong-Wook;Kwak, Jae-Min;Kim, Dong-Ku
    • Journal of the Institute of Electronics Engineers of Korea TC
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    • v.47 no.1
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    • pp.19-24
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    • 2010
  • This paper proposes a unified time-domain channel estimator (UTD-CE) for ubiquitous wireless broadband access based on orthogonal frequency division multiplexing (OFDM) systems. As a part of a software radio platform for ubiquitous services, the proposed UTD-CE can be exploited with the simply changeable parameters, pilot symbols and pilot subcarriers allocation, which are usually different according to the system specifications such as IEEE802.11x WiFI, IEEE802.16x WiMAX, DMB, Media FLO, DVB-H, etc. Given the pilot information, the channel frequency responses (CFRs) of data subcarriers will be analogously estimated by Wiener filtering and discrete Fourier transform (DFT)-based interpolation in the UTD-CE. Simulation results indicate that the proposed method significantly outperforms the conventional time-domain channel estimator when the pilot information is changed.

Substituent Effect on the Structure and Biological Property of 99mTc-Labeled Diphosphonates: Theoretical Studies

  • Qiu, Ling;Lin, Jian-Guo;Gong, Xue-Dong;Cheng, Wen;Luo, Shi-Neng
    • Bulletin of the Korean Chemical Society
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    • v.33 no.12
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    • pp.4084-4092
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    • 2012
  • Theoretical calculations based on density functional theory (DFT) were performed to study the substituent effect on the geometric and electronic structures as well as the biological behavior of technetium-99m-labeled diphosphonate complexes. Optimized structures of these complexes are surrounded by six ligands in an octahedral environment with three unpaired 4d electrons ($d^3$ state) and the optimized geometry of $^{99m}Tc$-MDP agrees with experimental data. With the increase of electron-donating substituent or tether between phosphate groups, the energy gap between frontier orbitals increases and the probability of non-radiative deactivation via d-d electron transfer decreases. The charge distribution reflects a significant ligand-to-metal electron donation. Based on the calculated geometric and electronic structures and biologic properties of $^{99m}Tc$-diphosphonate complexes, several structure-activity relationships (SARs) were established. These results may be instructive for the design and synthesis of novel $^{99m}Tc$-diphosphonate bone imaging agent and other $^{99m}Tc$-based radiopharmaceuticals.

I.A New Family of Orthogonl Transforms: Derivation based on the Parametric Sinusoidal Matrix (I. 새로운 직교 변환군 : 매개변수형 삼각함수 행렬에 의한 유도)

  • Park, Tae-Young
    • Journal of the Korean Institute of Telematics and Electronics
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    • v.24 no.1
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    • pp.159-166
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    • 1987
  • A new family of sinusoidal orthogoal trnasform is introduced. For a derivation, a parametric sinusoidal matrix whose transform might be implemented by a suitable FFT algorithm is modeled basically on the analogy of well-known sinusoidal transform such as DCT,SCT, etc., and its orthogonality condition is calculated. The parameters satisfying orthogonality condition are determined, in a sense, by particular solution after trial and error. However more than then transform matrices not yet known are obtained. It is also shown that these transforms can be computed by a DFT. of an image.

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Regularized DCT-based High-Resolution Image Reconstruction (정규화 된 DCT 기반의 고해상도 영상 복원)

  • 박진열;이승현;강문기
    • Proceedings of the Korean Society of Broadcast Engineers Conference
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    • 1998.06a
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    • pp.117-120
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    • 1998
  • 주파수 영역에서의 엘리어싱 관계를 이용하여 고해상도 영상을 복원할 때, 기존의 주파수 영역에서의 방법은 복원에 필요한 저해상도 영상이 충분하지 않거나, 저해상도 영상들이 가지는 정보가 적절하지 않을 경우에 대해서 원하는 고해상도의 영상을 얻을 수 없었다. 이를 극복하기 위해 공간 영역으로 재해석하면 확장된 다중채널의 정규화를 사용할 수 있었으며, DFT대신에 DCT를 사용하여 연산량을 줄일 수 있었다. 또한 정규화를 사용하였기 때문에 저해상도 영상의 움직임 정보가 올바르지 않을 경우에도 이를 보상해 줄 수 있었다.

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Influence of para-orientating Methoxyl Units on the Electronic Structures and Light Absorption Properties of the Triphenylamine-based dyes by DFT Study

  • Liang, Guijie;Xu, Jie;Xu, Weilin;Wang, Luoxin;Shen, Xiaolin;Yao, Mu
    • Bulletin of the Korean Chemical Society
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    • v.32 no.7
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    • pp.2279-2285
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    • 2011
  • The geometries, electronic structures and absorption spectra of the two organic triphenylamine-based dyes TA-St-CA and TA-DM-CA, containing identical electron donors and acceptors but the different conjugated bridges, were studied by density functional theory (DFT) at the B3LYP and PBE1PBE levels, respectively. The influence of para-orientating methoxyl units on the electronic structures and light absorption properties of the dyes and the consequent photovoltaic performance of the dye-sensitized solar cells (DSSCs) were investigated in detail. The results indicate that the introduction of the para-orientating methoxyl units into the conjugated bridge induces the increased absorption wavelength as well as the more negative EHOMO corresponding to the bigger driving force $(E_{I^-/I^-_3}-E_{HOMO})$ for dye reduction, which together improve the photovoltaic performance of TA-DM-CA, although there is a decline of the open circuit voltage caused by the more negative $E_{LUMO}$.

Synthesis, Crystal Structure and Characterization of Cu(II) and Cd(II) Coordination Compounds Based on Ligand 2-(3-(Pyridin-2-yl)-1H-pyrazol-1-yl)acetic Acid

  • Zhang, Ya-Jun;Wang, Cui-Juan;Mao, Kai-Li;Liu, Xiao-Lei;Huang, Shuai;Tong, Yan;Zhou, Xian-Li
    • Bulletin of the Korean Chemical Society
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    • v.35 no.7
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    • pp.2086-2092
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    • 2014
  • Two novel coordination compounds $[Cu_2(pypya)_3(H_2O)_2]{\cdot}Cl{\cdot}(H_2O)_5$ (1) and $\{[Cd(pypya)(ta)_{1/2}]{\cdot}H_2O\}_n$ (2) (Hpypya=2-(3-(pyridin-2-yl)-1H-pyrazol-1-yl)acetic acid, $H_2ta$=terephthalic acid) were synthesized and characterized by single X-ray diffraction. Structure determination reveals that complex 1 and complex 2 crystallize in the triclinic system, with the P-1 space group. The asymmetric unit of 1 contains two Cu(II) ions, and their coordination modes are different. These units of complex 1 are linked together via hydrogen bonds and ${\pi}-{\pi}$ interactions, and the 3D structure of complex 1 was formed. Complex 2, a mononuclear Cd(II) coordination compound, has a 2D structure which was constructed via coordination bonds. TGA and fluorescence spectra analysis of complex 1 and complex 2 have also been studied. In addition, the geometry parameters of complex 1 have been optimized with the B3LYP method of density functional theory (DFT) to explain its coordination behavior. The electronic properties of the complex 1 and ligand Hpypya have been investigated based on the nature bond orbital (NBO) analysis at the B3LYP level of theory. The result verifies that the synergistic effect have occurred in the compound.

Video Stabilization using Phase Correlation and Kalman Filter-Based Motion Prediction (위상상관과 칼만 필터 움직임 예측을 이용한 동영상 안정화)

  • Han, Hag-Yong;Jeong, Hyo-Won;Kang, Bong-Soon;Hur, Kang-In
    • Journal of the Institute of Convergence Signal Processing
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    • v.10 no.2
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    • pp.106-111
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    • 2009
  • Real-time video stabilization technology is used in correction for the camera vibrations of the hand-held camera by hand or fixed camera by external condition. This paper is about the counterplan to cope with the vibration of the movie generated by the large external cause relatively. we use the movie stabilization parameters with the phase correlation method based the DFT to get the displacements of the current frame to the reference frame. we use the kalman filter for the efficient and stable searching works on the phase correlation map and present the proper conditions for the real-time processing through the experiments. We propose the measure to evaluate the capability of the video stabilizer which is the standard deviation of the brightness of the center block. and compare the capability for the video sequences randomly shifted and the jittered video sequences obtained from camera.

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Structure, Modified Scaled Quantum Mechanical Force Field and A Priori Prediction of Vibrational Spectra and Their Assignment and Exponential Scaling of Frequencies of Triphenylene

  • Bandyopadhyay, Indrajit
    • Bulletin of the Korean Chemical Society
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    • v.24 no.6
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    • pp.717-722
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    • 2003
  • The structure, force field and vibrational spectra of triphenylene are studied by $B3LYP/6-31G^*$(5d) level of theory. The results are compared to those of the related system, phenanthrene. The scale factors in nonredundant local coordinates obtained after fitting the DFT frequencies to the experimental numbers of phenanthrene-$d_0 and -d_{10}$ are transferred to predict the spectra and assignment of triphenylene for in-plane modes. The frequencies based on scaling methodology due to Lee et al. are also obtained. These frequencies are compared with the predicted numbers based on scale factors from phenanthrene. Probable assignment for out-of-plane modes is proposed based on simple scaling of Scott and Radom (scale factor 0.9614) as well as by scaling methodology by Lee et al.

New Testability Measure Based on Learning (학습 정보를 이용한 테스트 용이도 척도의 계산)

  • 김지호;배두현;송오영
    • Journal of the Institute of Electronics Engineers of Korea SD
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    • v.41 no.5
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    • pp.81-90
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    • 2004
  • This paper presents new testability measure based on learning, which can be useful in the deterministic process of test pattern generation algorithms. This testability measure uses the structural information that are obtained by teaming. The proposed testability measure searches for test pattern that can early detect the conflict in case of the hardest decision problems. On the other hand in case of the easiest decision problem, it searches for test pattern that likely results in the least conflict. The proposed testability measure reduces CPU time to generate test pattern that accomplishes the same fault coverage as that of the distance-based measure.