نتایج جستجو برای: dft reactivityindices

تعداد نتایج: 19542  

2009
Liang Gu Xiaoming Li

Fastest Fourier Transform in the West (FFTW) is an adaptive FFT library that generates highly efficient Discrete Fourier Transform (DFT) implementations. It is one of the fastest FFT libraries available and it outperforms many adaptive or hand-tuned DFT libraries. Its success largely relies on the huge search space spanned by several FFT algorithms and a set of compiler generated C code (called...

Journal: :CoRR 2018
Alphan Sahin Rui Yang Frank LaSita Robert L. Olesen

In this study, we compare the single-carrier (SC) waveform adopted in IEEE 802.11ad and unique word discrete Fourier transform spread orthogonal frequency division multiplexing (UW DFT-s-OFDM) waveform. We provide equivalent representations of up-sampling and down-sampling operations of the SC waveform by using discrete Fourier transform (DFT) and inverse DFT to enable explicit comparison of th...

2000
F. Hayat Thomas W. Williams Rohit Kapur D. Hsu

It is becoming evident that testability must be addressed throughout the entire design process. To successfully meet all the design goals of today's and tomorrow's enormously complex devices, swift convergence of function, timing, area and power requirements must be simultaneously accompanied by new test tools that enable rapid, predictable and repeatable DFT closure. Achieving successful DFT c...

Journal: :The journal of physical chemistry letters 2015
Min-Cheol Kim Hansol Park Suyeon Son Eunji Sim Kieron Burke

Density-corrected DFT is a method that cures several failures of self-consistent semilocal DFT calculations by using a more accurate density instead. A novel procedure employs the Hartree-Fock density to bonds that are more severely stretched than ever before. This substantially increases the range of accurate potential energy surfaces obtainable from semilocal DFT for many heteronuclear molecu...

2010
Andrew E. Yagle

The goal is to reconstruct a sparse signal from some, but not all, of its Discrete Fourier Transform (DFT) values. If the signal has K non-zero and real values, a unique solution is determined by any K DFT values, their conjugates, and the DC value, if the DFT order is prime. However, no algorithm is known for this unless the K DFT values are at consecutive frequencies (a total of 2K+1 consecut...

ژورنال: :international journal of new chemistry 0

electrical sensitivity of a boron nitride nanotube (bnnt) was examined toward aniline (c6h5nh2) molecule by using density functional theory (dft) calculations at the b3lyp/6-31g (d) level, and it was found that the adsorption energy (ead) of aniline on the pristine nanotubes is a bout -19.03kcal/mol. but when nanotube has been doped with si and al atomes, the adsorption energy of aniline molecu...

2012
Yi Qiu Chi Zhang Kenneth K. Y. Wong Kevin K. Tsia

Dispersive Fourier Transform (DFT) is a powerful technique for real-time and high-speed spectroscopy. In DFT, the spectral information of an optical pulse is mapped into time using group velocity dispersion (GVD) in the dispersive fibers with an ultrafast real-time spectral acquisition rate (>10 MHz). Typically, multi-mode fiber (MMF) is not recommended for performing DFT because the modal disp...

Journal: :Circulation 1986
R Ruffy K Schechtman E Monje J Sandza

The day-to-day variations in epicardial defibrillation threshold (DFT) were examined in closed-chest, unanesthetized dogs. In 11 animals, DFT decreased from 15.8 +/- 2.1 J (mean +/- SE) at the beginning of the study (day 1), to 7.4 +/- 1.7 J on day 2 (p less than .0001). DFT measured daily for 5 consecutive days in seven dogs decreased from 22.1 +/- 3.1 J on day 1 to 9.3 +/- 2.3 J on day 2 (p l...

Journal: :The Journal of chemical physics 2017
Jeng-Da Chai

We propose hybrid schemes incorporating exact exchange into thermally assisted-occupation-density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys. 136, 154104 (2012)] for an improved description of nonlocal exchange effects. With a few simple modifications, global and range-separated hybrid functionals in Kohn-Sham density functional theory (KS-DFT) can be combined seamlessly with TAO-DF...

Journal: :Journal of the American College of Cardiology 2002
Gregory P Walcott Cheryl R Killingsworth William M Smith Raymond E Ideker

OBJECTIVES The goal of this study was to determine if the defibrillation threshold (DFT) after spontaneous ventricular fibrillation (VF) secondary to acute ischemia differs from the DFT for electrically induced VF in the absence of ischemia in anesthetized, closed-chest dogs and pigs. BACKGROUND The efficacy of external defibrillators has been tested mainly in animals and humans using E-VF, y...

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