DFT insight into Cd2+, Hg2+, Pb2+, Sn2+, As3+, Sb3+, and Cr3+ heavy metal ions adsorption onto surface of bowl-like B30 nanosheet
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 …
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
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 …
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] …
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 …
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
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 …
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
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 …
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 …
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 …
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 …
investigate the structural and electronic properties of molecular hydrogens adsorbed on …