BACKGROUND Novel six organic donor-π-acceptor molecules (D-π-A) used for Bulk Heterojunction organic solar cells (BHJ), based on thienopyrazine were studied by density functional theory (DFT) and time-dependent DFT (TD-DFT) approaches, to shed light on how the π-conjugation order influence the performance of the solar cells. The electron acceptor group was 2-cyanoacrylic for all compounds, wher...

Our understanding of organic materials for solar energy conversion stands to benefit greatly from accurate, computationally tractable electronic structure methods for excited states. Here we apply two approaches based on density functional theory (DFT) to predict excitation energies and electron transfer parameters in organic chromophores and semiconductors in solution. First, we apply constrai...

Over the last few years, $\mathrm{Re}{\mathrm{S}}_{2}$ has generated a myriad of unattended queries regarding its structure, concomitant thickness-dependent electronic properties, and apparently contrasting experimental optical response. In this paper, with elaborate first-principles investigations, using density functional theory (DFT) time-dependent DFT, we identify structure $\mathrm{Re}{\ma...

Over the last few years, $\mathrm{Re}{\mathrm{S}}_{2}$ has generated a myriad of unattended queries regarding its structure, concomitant thickness-dependent electronic properties, and apparently contrasting experimental optical response. In this paper, with elaborate first-principles investigations, using density functional theory (DFT) time-dependent DFT, we identify structure $\mathrm{Re}{\ma...

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...

A novel methyl (Z)-2-(2-(2-oxonaphthalen-1(2H)-ylidene)hydrazineyl)benzoate isomer ligand has been prepared instead of (E)-methyl 2-((2-hydroxynaphthalen-1-yl)diazenyl)benzoate in very good yield. The tautomerization diazene to hydrazine was computed via DFT; the single proton S(6) process confirmed by XRD. Moreover, XRD-crystal measurements supported form as preferred kinetic isomer; structure...

A. Table of contents by sections: 1. Abstract (you’re reading this now) 2. Summary of the DFT (How do I do the homework?) 3. Review of continuous-time Fourier series 4. Bandlimited signals and finite Fourier series 5. Sampling theorem for periodic signals 6. Review of quirks of discrete-time frequency 7. Orthogonality and its significance 8. Discrete Fourier Transform (DFT) 9. Use of DFT to com...

Dynamic Fault Trees (DFT) are a generalization of Fault Trees which allows the evaluation of the reliability of complex and redundant systems. We propose to analyze DFT by a new version of time parallel simulation method we have recently introduced. This method takes into account the monotonicity of the sample-paths to derive upper and lower bounds of the paths which become tighter when we incr...

background: in survival studies when the event times are dependent, performing of the analysis by using of methods based on independent assumption, leads to biased. in this paper, using copula function and considering the dependence structure between the event times, a parametric joint distribution has made fitting to the events, and the effective factors on each of these events would be determ...

in this paper, the conjugate gradient method coupled with adjoint problem is used in order to solve the inverse heat conduction problem and estimation of the time- dependent heat flux using the temperature distribution at a point in a three layer system with none homogeneous boundary conditions. also, the effect of noisy data on final solution is studied. for solving this problem the general co...