نتایج جستجو برای: dft methods

تعداد نتایج: 1891061  

Journal: :Pacing and clinical electrophysiology : PACE 2013
Stavros Stavrakis Nishit H Patel Dwight W Reynolds

BACKGROUND Defibrillation threshold (DFT) testing at the time of implantable cardioverter defibrillator (ICD) implantation is widely used in clinical practice, but reliable data supporting its routine use are lacking. We undertook a meta-analysis to evaluate the efficacy of DFT testing compared to no DFT testing at the time of ICD implantation. METHODS We searched the MEDLINE and EMBASE datab...

1999
Benny G. Johnson Peter M. W. Gill John A. Pople

The results of a systematic study of molecular properties by density functional theory (DFT) are presented and discussed. Equilibrium geometries, dipole moments, harmonic vibrational frequencies, and atomization energies were calculated for a set of 32 small neutral molecules by six different local and gradient-corrected DFT methods, and also by the ab initio methods Hartree-Fock, second-order ...

Journal: :Journal of the American College of Cardiology 1999
S Windecker R E Ideker V J Plumb G N Kay G P Walcott A E Epstein

OBJECTIVES The purpose of this study was to prospectively investigate the influence of ventricular fibrillation (VF) durations of 5, 10 and 20 s on the defibrillation threshold (DFT) during implantable cardioverter-defibrillator (ICD) implantation. BACKGROUND Although the DFT using monophasic waveforms has been shown to increase with VF duration in humans, the effect of VF duration on defibri...

Journal: :The Journal of chemical physics 2013
Chengjun Jin Mikkel Strange Troels Markussen Gemma C Solomon Kristian S Thygesen

We study the effect of functional groups (CH3*4, OCH3, CH3, Cl, CN, F*4) on the electronic transport properties of 1,4-benzenediamine molecular junctions using the non-equilibrium Green function method. Exchange and correlation effects are included at various levels of theory, namely density functional theory (DFT), energy level-corrected DFT (DFT+Σ), Hartree-Fock and the many-body GW approxima...

2010
Jesus E. Val-Mejias Ashish Oza

AIMS Advanced cardiac disease, entailing more hypertrophy, fibrosis, scarring, dilatation and conduction delays, poses the question of whether defibrillation thresholds (DFTs) increase as left ventricular ejection fraction (LVEF) decreases. This question has been approached indirectly or insufficiently in previous studies. In this study we add and expand on our previous work, stratifying DFT fo...

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...

2014
Taedaehyeong Eom Hyung-Kyu Lim William A. Goddard Hyungjun Kim

Iron oxides are materials of wide interest that exhibit diverse electric, magnetic, optical, and catalytic properties; therefore, many studies to gain complete understanding of their polytypic phase boundary have been pursued. However, firstprinciples investigations of iron oxides using conventional density functional theory (DFT) calculations often yield a gross error due to the strong electro...

2013
Mátyás Pápai György Vankó Coen de Graaf Tamás Rozgonyi

The electronic structure relevant to low spin (LS)↔high spin (HS) transitions in Fe(II) coordination compounds with a FeN6 core are studied. The selected [Fe(tz)6]2+ (1) (tz = 1H-tetrazole), [Fe(bipy)3]2+ (2) (bipy = 2,2'-bipyridine), and [Fe(terpy)2]2+ (3) (terpy = 2,2':6',2″-terpyridine) complexes have been actively studied experimentally, and with their respective mono-, bi-, and tridentate ...

2002
Dieter Cremer Michael Filatov Victor Polo Elfi Kraka Sason Shaik

Multi-reference effects can be covered by density functional theory (DFT) either implicitly via the exchange-correlation functional or explicitly via the form of the Kohn-Sham wave function. With the help of the exchange hole it is shown that the self-interaction error of the exchange functional will mimic long-range electron correlation effects if restricted Kohn-Sham theory is used. Functiona...

Journal: :Kardiologia polska 2011
Paweł Krzesiński Dariusz Michałkiewicz Zbigniew Orski Krystian Krzyżanowski Grzegorz Gielerak

BACKGROUND Identification of individual factors associated with high defibrillation threshold (DFT) seems to be of high clinical importance. Impedance cardiography (ICG) may be used for non-invasive evaluation of the haemodynamic status. Whether ICG parameters may improve identification of patients with high DFT has not yet been examined. AIM To evaluate clinical risk factors of high DFT incl...

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