نتایج جستجو برای: سینتیک جذبسطحی وروش dft

تعداد نتایج: 23781  

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...

In this paper an estimator of speech spectrum for speech enhancement based on Laplacian Mixture Model has been proposed. We present an analytical solution for estimating the complex DFT coefficients with the MMSE estimator when the clean speech DFT coefficients are mixture of Laplacians distributed. The distribution of the DFT coefficients of noise are assumed zero-mean Gaussian.The drived MMSE...

Journal: :Journal of physics. Condensed matter : an Institute of Physics journal 2012
Duy Le Abdelkader Kara Elsebeth Schröder Per Hyldgaard Talat S Rahman

The physisorption of the nucleobases adenine (A), cytosine (C), guanine (G), thymine (T), and uracil (U) on graphene is studied using several variants of the density functional theory (DFT): the generalized gradient approximation with the inclusion of van der Waals interaction (vdW) based on the TS approach (Tkatchenko and Scheffer 2009 Phys. Rev. Lett. 102 073005) and our simplified version of...

Journal: :Annual review of physical chemistry 2012
M E Casida M Huix-Rotllant

The classic density-functional theory (DFT) formalism introduced by Hohenberg, Kohn, and Sham in the mid-1960s is based on the idea that the complicated N-electron wave function can be replaced with the mathematically simpler 1-electron charge density in electronic structure calculations of the ground stationary state. As such, ordinary DFT cannot treat time-dependent (TD) problems nor describe...

Journal: :CoRR 2013
Vilnis Liepins

This summary of the doctoral thesis [8] is created to emphasize the close connection of the proposed spectral analysis method with the Discrete Fourier Transform (DFT), the most extensively studied and frequently used approach in the history of signal processing. It is shown that in a typical application case, where uniform data readings are transformed to the same number of uniformly spaced fr...

Journal: :Journal of chemical theory and computation 2013
Miquel Huix-Rotllant Michael Filatov Samer Gozem Igor Schapiro Massimo Olivucci Nicolas Ferré

In the quest for a cost-effective level of theory able to describe a large portion of the ground and excited potential energy surfaces of large chromophores, promising approaches are rooted in various approximations to the exact density functional theory (DFT). In the present work, we investigate how generalized Kohn-Sham DFT (GKS-DFT), time-dependent DFT (TDDFT), and spin-restricted ensemble-D...

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