DFT insight into Cd2+, Hg2+, Pb2+, Sn2+, As3+, Sb3+, and Cr3+ heavy metal ions adsorption onto surface of bowl-like B30 nanosheet

S Kaviani, DA Tayurskii, OV Nedopekin… - Journal of Molecular …, 2022 - Elsevier
Contamination of water resources by heavy metal ions, is a drastic environmental concern.
In this study, the interaction of Cd 2+, Hg 2+, Pb 2+, Sn 2+, As 3+, Sb 3+, and Cr 3+ metal …

Transition Metal-Decorated Mg12O12 Nanoclusters as Biosensors and Efficient Drug Carriers for the Metformin Anticancer Drug

M Arshad, S Arshad, MK Majeed, J Frueh, C Chang… - ACS …, 2023 - ACS Publications
Drug carriers have been designed and investigated remarkably due to their effective use in
the modern medication process. In this study, the decoration of the Mg12O12 nanocluster …

[PDF][PDF] A Communal experimental and DFT study on structural and photocatalytic properties of nitrogen-doped TiO2

FA Rad, JT Mehrabad, MD Esrafili - Advanced Journal of …, 2023 - researchgate.net
In recent years, significant efforts have been made to develop novel methods for cleaning
polluted water due to growing industrial waste, including organic contaminants[1] …

[PDF][PDF] Investigation of adsorption properties of Al12N12, SiAl11N12, and GaAl11N12 nanoclusters for sarin detection: a comparative DFT study

MM Alizadeh, F Salimi… - Chem. Methodol., 2023 - researchgate.net
Of the chemical warfare agents, the nerve agent is the most hazardous [1]. They influence
fast on human health and lead to death [2, 3]. Sarin, as a dangerous nerve agent, is a potent …

[HTML][HTML] Investigating the intermolecular interactions in the explicitly solvated complexes of lomustine with water and ethanol

EED Okon, H Louis, D Etiese, TO Unimuke… - Chemical Physics …, 2023 - Elsevier
Lomustine is an alkylating chemotherapy drug that is used to treat diverse types of cancer,
including brain tumors, Hodgkin's lymphoma, and non-Hodgkin's lymphoma, which works by …

[PDF][PDF] Pharmacokinetics studies of some diaryl pyrimidinamine derivatives as anti-cancer agent: in-silico drug design and molecular docking

S Abdullahi, A Uzairu, G Shallangwa, S Uba… - Advanc J Chemist-Sect …, 2022 - sid.ir
Cancer is still one of the most complicated disorders and is the second most lethal malady
after coronary diseases. The incidence and death statistics indicate that it is skyrocketing in …

Impact of Venomous Agent X (VX) Adsorption on the Structural and Electronic Properties of BN Nanosheet, Nanotube and nanocage-A DFT-D3 Study

SPM Paul, D Parimala devi, G Praveena… - Journal of Cluster …, 2024 - Springer
The removal and detection of harmful gases from contaminated air has received a great deal
of attention in the scientific community. In this study the interaction of toxic nerve agent …

Density Functional Theory Studies on Boron Nitride and Silicon Carbide Nanoclusters Functionalized with Amino Acids for Organophosphorus Pesticide Adsorption

CM Chang, YH Chang - Crystals, 2024 - mdpi.com
This study compares the properties of B12N12 and Si12C12 nanoclusters functionalized
with tyrosine in the adsorption of organophosphorus pesticides, focusing on adsorption …

PRISTINE AND GROUP IV DOPED BORON NITRIDE SINGLE-WALL NANOTUBES FOR HYDROGEN STORAGE: A DENSITY FUNCTIONAL THEORY …

PL Toh, SAAS Naqvi, SM Wang, YC Lim - Jurnal Teknologi, 2022 - journals.utm.my
In this report, a density functional theory (DFT) computational approach was used to
investigate the structural and electronic properties of molecular hydrogens adsorbed on …