نتایج جستجو برای: oniom and dft
تعداد نتایج: 16829513 فیلتر نتایج به سال:
This paper presents a novel two-dimensional split-vector-radix fast-Fourier-transform (2D svr-FFT) algorithm. The modularizing feature of the 2D svr-FFT structure enables us to explore its characteristics by identifying the local structural property. Each local module is designated as a DFT (non-DFT) block if its output corresponds to DFT (non-DFT) values. The block attribute (DFT or non-DFT) d...
In this study, we theoretically investigated Methyl hydrazinecarbodithioate by quantum chemical calculations for geometry optimization, vibration frequencies, and electronic structure parameters. The geometry optimization by DFT, ab initio MP2 method and the frequency calculation by DFT method was performed at the highest available Pople style 6-311G++(3df,3pd) basis set level. The semi-emp...
The assessment of defibrillation (DFT) efficacy has long been the standard of care during defibrillator implantation. To ensure an acceptable DFT safety margin, early defibrillator systems frequently required that the shock polarity and the location, type, or number of electrodes had to be altered. Advances in defibrillator and lead technology have resulted in lower and more consistent DFT thre...
highly crystalline and pure lithium metasilicate (li2sio3) and lithium disilicate (li2si2o5) nanomaterials were synthesized by hydrothermal method and characterized by pxrd technique. the changes in the morphology and particle size of the synthesized nanomaterials with reaction time were investigated using sem technique. the uv-vis and photoluminescence spectra of the compounds were studied. th...
Since implantable cardioverter-defibrillators (ICDs) were first introduced, defibrillator threshold (DFT) testing was considered an integral part of the implant procedure. Perform‐ ing DFT testing verifies the ability of the ICD in detecting and aborting the lethal arrhythmia it was designed to treat. The process has evolved with the development of the ICD’s and the expanding indications for th...
BACKGROUND The defibrillation threshold (DFT) may be affected by biphasic shock duration (BSD), electrode configuration, and capacitance. The upper limit of vulnerability (ULV) may be used to estimate the DFT. For different lead configurations and phase 2 capacitances, we investigated in 18 pigs whether the use of ULV may predict waveforms with lowest DFT. METHODS AND RESULTS -DFT and ULV wer...
quantum chemical calculations, based on density functional theory (dft) method, were performed on calix[4]arene and polychlorinated dibenzo-p-dioxins (pcdds) in gas and liquid phases for comparison purposes. the simulation results show the 1,2,3,4, 6,7,8,9-octachlorodibenzo-p-dioxin (ocdd) is quite a reactive dioxin. this paper attempts to examine the possibility of dioxin adsorption by calix[n...
A major application of the FFT is fast convolution or fast ltering where the DFT of the signal is multiplied term-by-term by the DFT of the impulse (helps to be doing nite impulse response (FIR) ltering) and the time-domain output is obtained by taking the inverse DFT of that product. What is less well-known is the DFT can be calculated by convolution. There are several di erent approaches to t...
The adsorption of methanol, formaldehyde and formic acid on the Si(100)-2]1 surface have been investigated by means of Ðrst-principles density functional cluster model calculations and ab initio ONIOM calculations. The dissociative adsorption of methanol on the Si(100) surface takes place readily, giving rise to and 3 SiÈH surface species. The reaction, occurring barrierlessly via a stable chem...
This paper describes the integration of Design-ForTestibility (DFT) processes, tools, and methodologies into the RASSP System, which consists of the Design Environment and Enterprise System. The blueprint for the DFT developments is the DFT Methodology, which is highly automated, hierarchical, and spans the entire life cycle, contributing significantly to the RASSP goals of 4x improvement in cy...
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