Influence of End-Capped Modifications in the Nonlinear Optical Amplitude of Nonfullerene-Based Chromophores with a D-π-A Architecture: A DFT/TDDFT Study.

Nonlinear optical (NLO) materials have several uses in many fields such as solid physics, biology, medicine, nuclear physics, and material research. Therefore, a series of nonfullerene-based derivatives (-) with a D-π-A configuration was planned for the NLO investigation using as the reference molecule with structural alternations at acceptor moieties. Natural bonding orbital (NBO), UV-vis spectra, frontier molecular orbitals (FMOs), global reactivity parameters (GRPs), transition density matrix (TDM), and density of states (DOS) were analyzed using the M06/6-311G(d,p) functional in chloroform solvent to understand the NLO responses of and -.

An Overview of the World Current and Future Assessment of Novel COVID-19 Trajectory, Impact, and Potential Preventive Strategies at Healthcare Settings.

This study is an overview of the current and future trajectory, as well as the impact of the novel Coronavirus (COVID-19) in the world and selected countries including the state of Kuwait. The selected countries were divided into two groups: Group A (China, Switzerland, and Ireland) and Group B (USA, Brazil, and India) based on their outbreak containment of this virus. Then, the actual data for each country were fitted to a regression model utilizing the excel solver software to assess the current and future trajectory of novel COVID-19 and its impact.