SnCmonolayer with transition metal adatom for gas sensing: a density functional theory studies.

The gas sensing properties of pristine SnCmonolayer and different transition metal adatom (TM-SnC, where TM = Fe, Co, Ni, Cu, Ru, Rh, Pd and Ag) was investigated using van der Waals corrected density functional theory. The understanding and potential of use of SnCmonolayers as sensors or adsorbent for CO, CO, NO, NOand SOgaseous molecules is evaluated by calculating the adsorption and desorption energetics. From the calculated adsorption energies, we found that the pristine SnCmonolayer and 3TM has desirable properties for removal of the considered molecules based on their high adsorption energy, however the 4TM is applicable as recoverable sensors.

Controlling the electronic and optical properties of HfS mono-layers lanthanide substitutional doping: a DFT+ study.

Two dimensional HfS is a material with potential applications in the field of photo-catalysis and advanced solid state devices. Density functional theory with the Hubbard parameter (DFT+) calculations were carried out to investigate the structural, electronic and optical properties of lanthanide dopant atoms (LN = La, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb and Lu) in the HfS mono-layer. The calculated electronic band gap for a pristine HfS mono-layer is 1.

Quantum Transport Through Tunable Molecular Diodes.

Employing self-interaction corrected density functional theory combined with the non-equilibrium Green's function method, we study the quantum transport through molecules with different numbers of phenyl (donor) and pyrimidinyl (acceptor) rings in order to evaluate the effects of the molecular composition on the transport properties. Excellent agreement with the results of recent experiments addressing the rectification behavior of molecular junctions is obtained, which demonstrates the potential of quantum transport simulations for designing high performance junctions by tuning the molecular specifications.

Influence of transition metal doping on the electronic and optical properties of ReS and ReSe monolayers.

We investigate the structural, electronic and optical properties of transition metal doped triclinic monolayered rhenium disulfide and diselenide (ReS and ReSe) by means of quantum mechanical calculations. The calculated electronic band gaps for ReS and ReSe monolayers are 1.43 eV and 1.

Medication errors among health professionals in Nigeria: A national survey.

Background: Medication errors are preventable causes of patient harm with significant contributions to adverse drug events but they remain understudied in Nigeria.

Objectives: To estimate the prevalence of self-reported medication errors among health professionals and examine their knowledge of medication errors with the hope of identifying appropriate measures to promote medication safety.

Methods: A cross sectional survey among doctors, pharmacists and nurses in 10 tertiary hospitals.