نتایج جستجو برای: dft methods

تعداد نتایج: 1891061  

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...

Journal: :Journal of chemical theory and computation 2015
Valerio Vitale Jacek Dziedzic Simon M-M Dubois Hans Fangohr Chris-Kriton Skylaris

Density functional theory molecular dynamics (DFT-MD) provides an efficient framework for accurately computing several types of spectra. The major benefit of DFT-MD approaches lies in the ability to naturally take into account the effects of temperature and anharmonicity, without having to introduce any ad hoc or a posteriori corrections. Consequently, computational spectroscopy based on DFT-MD...

Journal: :Circulation. Arrhythmia and electrophysiology 2016
Kevin Phan Hakeem Ha Peter Kabunga Michael J Kilborn Edward Toal Raymond W Sy

BACKGROUND Recent results from the largest multicenter randomized trial (Shockless IMPLant Evaluation [SIMPLE]) on defibrillation threshold (DFT) testing suggest that while shock testing seems safe, it does not reduce the risk of failed shocks or prolong survival. A contemporary systematic review of DFT versus no-DFT testing at the time of implantable cardioverter-defibrillator implantation was...

Journal: :IEEE Access 2023

The novel methods for binary discrete Fourier transform (DFT) computation over the finite field have been proposed. are based on a trace calculation and use cyclotomic DFT. direct DFT computational complexity has reduced due to using function functions of which stored in small tables. inverse representation elements with respect normal basis. proposed can be used encoding/decoding subfield subc...

Journal: :Nucleation and Atmospheric Aerosols 2021

The issues related to the problem of minimizing hardware costs in software and implementation digital algorithms discrete Fourier transform (DFT) are considered. Possible ways solving these problems based on use classical methods DFT described. Various direct, fast recurrent (RDFT) number-theoretic Mersenne transforms investigated. purpose research is a comparative analysis methods. used mathem...

Journal: :The journal of physical chemistry letters 2012
Hyungjun Kim Jeong-Mo Choi William A Goddard

Conventional density functional theory (DFT) fails to describe accurately the London dispersion essential for describing molecular interactions in soft matter (biological systems, polymers, nucleic acids) and molecular crystals. This has led to several methods in which atom-dependent potentials are added into the Kohn-Sham DFT energy. Some of these corrections were fitted to accurate quantum me...

Journal: :MRS Advances 2023

Abstract Neomycin B is a drug of the bacteriologic category aminoglycosides, built by four sugar rings joined with glycosidic bonds, that recently has attracted lot attention because its derivatives have shown anti-carcinogenic and antiviral properties, in addition to some gene therapy applications. Although been synthesized, there are no theoretical studies about them. In this work, we carried...

Journal: :Electronic structure 2021

Abstract We have studied the accuracy of 16 different density functional theory methods to reproduce experimental data for bond lengths, angles, vibrational frequencies, as well enthalpies and entropies binding N 2 , H CO hydride ions various transition-metal complexes (with Fe, Ni, Cr, Mo W) with relation nitrogenase. show that generalized gradient approximation functionals give better structu...

ژورنال: :پژوهش فیزیک ایران 0
الهام خراسانی e khorasani department of physics, isfahan university of technology, isfahan, iranدانشکده فیزیک، دانشگاه صنعتی اصفهان نجمه دیلی نظر n deylinazar department of physics, isfahan university of technology, isfahan, iranدانشکده فیزیک، دانشگاه صنعتی اصفهان مجتبی اعلایی m alaei, department of physics, isfahan university of technology, isfahan, iranدانشکده فیزیک، دانشگاه صنعتی اصفهان فرهاد شهبازی f shahbazi department of physics, isfahan university of technology, isfahan, iranدانشکده فیزیک، دانشگاه صنعتی اصفهان

پدیده ناکامی هندسی در اکسیدهای پایروکلر مغناطیسی موجب بروز خواص جالب در این مواد در دماهای پایین می شود. از این رو دو ماده چالش بر انگیز، و را از اکسیدهای پایروکلر انتخاب کردیم و این دو ماده را با استفاده از روش ابتدا به ساکن بر پایه نظریه تابعی چگالی مورد بررسی قرار دادیم. برای اعمال صحیح برهم کنش های کولمبی الکترون های f، رهیافت dft+u را با استفاده از روش تصحیح هابارد را به کار گرفتیم. در این...

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