DFT study on capture using boron, nitrogen, and phosphorus-doped in the presence of an electric field.

Burning fossil fuels emits a significant amount of , causing climate change concerns. Capture and Storage (CCS) aims to reduce emissions, with fullerenes showing promise as adsorbents. Recent research focuses on modifying fullerenes using an electric field.

Ionome mapping and amino acid metabolome profiling of Phaseolus vulgaris L. seeds imbibed with computationally informed phytoengineered copper sulphide nanoparticles.

This study reports the effects of a computationally informed and avocado-seed mediated Phyto engineered CuS nanoparticles as fertilizing agent on the ionome and amino acid metabolome of Pinto bean seeds using both bench top and ion beam analytical techniques. Physico-chemical analysis of the Phyto engineered nanoparticles with scanning-electron microscopy, transmission electron microscopy, X-ray diffraction, and Fourier Transform Infrared Spectroscopy confirmed the presence of CuS nanoparticles. Molecular dynamics simulations to investigate the interaction of some active phytocompounds in avocado seeds that act as reducing agents with the nano-digenite further showed that 4-hydroxybenzoic acid had a higher affinity for interacting with the nanoparticle's surface than other active compounds.

Theoretical study of chemical reactivity descriptors of some repurposed drugs for COVID-19.

This study focuses on computational studies of chemical reactivity descriptors of some proposed drugs for COVID-19. Density functional theory calculations were used to optimize the structure and investigate the frontier orbitals and the chemical reactivity descriptors of these drugs. The frontier orbitals, which include both the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), play an essential role in molecular interactions and chemical reactivity of molecule.

Toward visual chiral recognition of amino acids using a wide-range color tonality ratiometric nanoprobe.

Chiral recognition has long been a challenging issue to deal with in biological systems, drug design and food authentication. Implementing nanoparticle-based probes with intrinsic or induced chirality in this field has addressed several issues concerning sensitivity, reliability, rapidness and the cost of chiral sensing platforms. Yet, research into chiral nanoprobes that can be used for visual monitoring of chiral substances is still in its infancy.

Comparing the nature of quantum plasmonic excitations for closely spaced silver and gold dimers.

In the new field of quantum plasmonics, plasmonic excitations of silver and gold nanoparticles are utilized to manipulate and control light-matter interactions at the nanoscale. While quantum plasmons can be described with atomistic detail using Time-Dependent Density Functional Theory (DFT), such studies are computationally challenging due to the size of the nanoparticles. An efficient alternative is to employ DFT without approximations only for the relatively fast ground state calculations and use tight-binding approximations in the demanding linear response calculations.

First principle simulation of coated hydroxychloroquine on Ag, Au and Pt nanoparticles.

From the first month of the COVID-19 pandemic, the potential antiviral properties of hydroxychloroquine (HCQ) and chloroquine (CQ) against SARS-CoV-2 suggested that these drugs could be the appropriate therapeutic candidates. However, their side effects directed clinical tests towards optimizing safe utilization strategies. The noble metal nanoparticles (NP) are promising materials with antiviral and antibacterial properties that can deliver the drug to the target agent, thereby reducing the side effects.

First principle study of silver nanoparticle interactions with antimalarial drugs extracted from plant.

Silver nanoparticles have a great potential in a broad range of applications such as drug-delivery carriers because of their antiviral and antibacterial properties. In this study, the coating properties of silver nanoparticle (size range of 1.6 nm) with three common anti-malarial drugs, Artemisinin, Artemether, and Artesunate have been studied by using the quantum mechanical and classical atomistic molecular dynamics simulation in order to use as the drug delivery to treat malaria and COVID-19 diseases.