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...

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...

Biphasic defibrillation waveforms have provided a reduction in defibrillation thresholds in transvenous ICD systems. Although a variety of biphasic waveforms have been tested, the optimal pulse durations and tilts have yet to be identified. A multicenter clinical study was conducted to evaluate the performance of a new ICD biphasic waveform and new RV active fixation steroid eluting lead system...

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...

The equations for the response terms for the fragment molecular orbital (FMO) method interfaced with the density functional theory (DFT) gradient are derived and implemented. Compared to the previous FMO-DFT gradient, which lacks response terms, the FMO-DFT analytic gradient has improved accuracy for a variety of functionals, when compared to numerical gradients. The FMO-DFT gradient agrees wit...

We present a density functional theory (DFT) for steady-state nonequilibrium quantum systems such as molecular junctions under a finite bias. Based on the steady-state nonequilibrium statistics that maps nonequilibrium to an effective equilibrium, we show that ground-state DFT (GS-DFT) is not applicable in this case and two densities, the total electron density and the density of current-carryi...

Ab initio and density functional methods have been employed to study bridge bonding of aluminum compounds. Results for geometry optimizations and vibrational frequency calculations are found to be consistent with the recent literature. Heats of formation for the aluminum compounds dimethylaluminum hydride and trimethylaluminum are poorly described with density functional theory (DFT) methods in...

BACKGROUND/AIM In this study, we aimed to investigate the additive effect of mesenchymal stem cells (MSC) and defibrotide (DFT) in a rat model of femoral arterial thrombosis. METHODS Thirty Sprague Dawley rats were included. An arterial thrombosis model by ferric chloride (FeCl3) was developed in the left femoral artery. The rats were equally assigned to 5 groups: Group 1-Sham-operated (witho...