Evaluating the impact of Hartree-Fock exact exchange on the performance of global hybrid functionals for the vertical excited-state energies of fused-ring electron acceptors using TD-DFT.

The acceptor-donor-acceptor structured fused-ring electron acceptors (FREAs) have piqued interest for organic solar cells. We herein employ time-dependent density functional theory to evaluate the effect of Hartree-Fock exact exchange (HFX) on the performance of 16 global hybrid functionals for computing the maximum absorption wavelengths () and the vertical excitation energies () of 34 molecules. We customize the HFX ratio in the functionals used to perform an in-depth analysis of its impact on the values.

Evaluating the nature of the vertical excited states of fused-ring electron acceptors using TD-DFT and density-based charge transfer.

Acceptor-donor-acceptor structured fused-ring electron acceptors (FREAs) are the most efficient electron acceptors used in organic solar cells. We use density functional theory (DFT), its time-dependent version (TD-DFT), and an intra-molecular charge transfer index to evaluate the nature of the excited states of FREAs. Typically, several efficient electronic transitions contribute to the absorption spectra of FREAs.

Carbonyl-enriched hierarchical carbon synergizes redox electrolyte for highly-efficient and stable supercapacitors.

Carbonyl-functionalized carbon porous leaves modifying carbon channels have been reported via single-step wood carbonization. A redox reaction between carbonyl and cupric chloride endows the freestanding electrode with an ultrahigh area specific capacitance of 13.1 F cm (30 mA cm) and over 99.

TD-DFT benchmark for UV-visible spectra of fused-ring electron acceptors using global and range-separated hybrids.

Non-fullerene acceptors, especially acceptor-donor-acceptor structured fused-ring electron acceptors (FREAs), have attracted widespread attention in organic solar cells because of their versatile molecular design in fine-tuning light absorption and energy levels. We report the accuracy of Time-Dependent Density Functional Theory (TD-DFT) for FREAs by comparing their theoretically predicted vertical absorption wavelength (λver-abso) with the experimental maximum absorption (λmax). The λver-abso values of 50 molecules obtained from major types of FREAs have been investigated using TD-DFT by considering the solvent effects.

Doing Pre-operative Investigations in Emergency Department; a Clinical Audit.

Introduction: Pre-operative investigations for emergency surgical patients differ between centers. Following established guidelines can reduce unnecessary investigation, cost of treatment and hospital stay. The present audit was carried out to evaluate the condition of doing pre-operative investigations for three common surgical emergencies compared to National Institute for Health and Care Excellence (NICE) guidelines and local criteria.

Effectiveness of simple control measures on methicillin-resistant Staphylococcus aureus infection status and characteristics with susceptibility patterns in a teaching hospital in Peshawar.

Objective: To determine the effectiveness of simple control measures on the infection status and characteristics of methicillin-resistant Staphylococcus aureus including susceptibility patterns among health professionals and patients in a teaching hospital.

Methods: The cross-sectional study was conducted from September 2013 to January 2014, and comprised samples collected from healthcare personnel and patients in the various units of Khyber Teaching Hospital, Peshawar. The specimens were collected before and one month after the implementation of simple control measures for outbreak prevention of methicillin-resistant Staphylococcus aureus.