نتایج جستجو برای: oniom and dft
تعداد نتایج: 16829513 فیلتر نتایج به سال:
In this paper an estimator for speech enhancement based on Laplacian Mixture Model has been proposed. The proposed method, estimates the complex DFT coefficients of clean speech from noisy speech using the MMSE estimator, when the clean speech DFT coefficients are supposed mixture of Laplacians and the DFT coefficients of noise are assumed zero-mean Gaussian distribution. Furthermore, the MMS...
چکیده ندارد.
The oxidative half-reaction of oxygen atom transfer from nitrate to an Mo(IV) complex has been investigated at various levels of theory. Two models have been used to simulate the enzyme active site. In the second, more advanced model, additional amino acid residues capable of significantly affecting the catalytic efficiency of the enzyme were included. B3LYP/6-31+G*, ONIOM, and orbital-free emb...
The recent emergence of the discrete fractional Fourier transform (DFRFT) has caused a revived interest in the eigenanalysis of the discrete Fourier transform (DFT) matrix F with the objective of generating orthonormal Hermite-Gaussian-like eigenvectors. The Grünbaum tridiagonal matrix T – which commutes with matrix F – has only one repeated eigenvalue with multiplicity two and simple remaining...
We propose a design procedure for the real, equal-norm, lapped tight frame transforms (LTFTs). These transforms have been recently proposed as both a redundant counterpart to lapped orthogonal transforms and an infinite-dimensional counterpart to harmonic tight frames. In addition, LTFTs can be efficiently implemented with filter banks. The procedure consists of two steps. First, we construct n...
We introduce a new discrete fractional Fourier transform (DFrFT) based on only the DFT matrix and its powers. Eigenvectors of the DFT matrix are obtained in a simple-yetelegant and straightforward manner. We show that this DFrFT definition based on the eigentransforms of the DFT matrix mimics the properties of continuous fractional Fourier transform (FrFT) by approximating the samples of the co...
A fundamental result of free probability theory due to Voiculescu and subsequently refined by many authors states that conjugation by independent Haar-distributed random unitary matrices delivers asymptotic freeness. In this paper we exhibit many other systems of random unitary matrices that, when used for conjugation, lead to freeness. We do so by first proving a general result asserting “asym...
In order to elucidate the elementary mechanism of the promiscuous esterase activity of human carbonic anhydrase (h-CA), we present an accurate theoretical investigation on the hydrolysis of fully-acetylated d-glucose functionalized as sulfamate. This h-CA's inhibitor is of potential relevance in cancer therapy. The study has been performed within the framework of three-layer ONIOM (QM-high:QM'-...
a fragment of histidine rich protein ii (hrp ii 215-236) was investigated by 14n and 17o electric field gradient, efg, tensor calculations using dft. this study is intended to explore the differences between 310-helix and α-helix of hrpii both in the gas phase and in solution. to achieve the aims, the 17o and 14n nqr parameters of a fragment of hrpii (215-236) for both structures are calculated...
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