A theoretical perspective on strategies for modeling high performance nonlinear optical materials
Nonlinear optical (NLO) materials have spanned a large area of science and technology
owning to their potential applications in optoelectronics. The invention of the first Ruby laser …
owning to their potential applications in optoelectronics. The invention of the first Ruby laser …
DFT outcome for comparative analysis of Be12O12, Mg12O12 and Ca12O12 nanocages toward sensing of N2O, NO2, NO, H2S, SO2 and SO3 gases
The gas sensing applications of nanocages find intense attention in environmental
monitoring. In this research, the adsorption of nitrogen and sulfur-containing gaseous …
monitoring. In this research, the adsorption of nitrogen and sulfur-containing gaseous …
Theoretical investigation of X12O12 (X= Be, Mg, and Ca) in sensing CH2N2: A DFT study
MD Mohammadi, HY Abdullah, S Bhowmick… - Computational and …, 2021 - Elsevier
The feasibility of detecting diazomethane (CH 2 N 2) in the gas phase by adsorption onto the
exterior surface of inorganic-based X 12 O 12 (where X can be Be, Mg, or Ca) nanocages is …
exterior surface of inorganic-based X 12 O 12 (where X can be Be, Mg, or Ca) nanocages is …
A Theoretical Framework of Zinc-Decorated Inorganic Mg12O12 Nanoclusters for Efficient COCl2 Adsorption: A Step Forward toward the Development of COCl2 …
Gas sensors are widely explored due to their remarkable detection efficiency for pollutants.
Phosgene is a toxic gas and its high concentration in the environment causes some serious …
Phosgene is a toxic gas and its high concentration in the environment causes some serious …
Acetone adsorption to (BeO) 12,(MgO) 12 and (ZnO) 12 nanoparticles and their graphene composites: A density functional theory (DFT) study
Acetone, one of the most common VOCs, could cause serious air pollution and threat the
human health when someone is exposed to certain concentration of acetone. Thereof …
human health when someone is exposed to certain concentration of acetone. Thereof …
Significant nonlinear optical response of alkaline earth metals doped beryllium and magnesium oxide nanocages
The electronic and non-linear optical (NLO) properties of alkaline earth metals (Be, Mg, Ca)
doped Be 12 O 12 and Mg 12 O 12 nanocages were investigated. For each nanocage, both …
doped Be 12 O 12 and Mg 12 O 12 nanocages were investigated. For each nanocage, both …
Metal oxide nanocage as drug delivery systems for Favipiravir, as an effective drug for the treatment of COVID-19: a computational study
C Yao, F Xiang, Z Xu - Journal of Molecular Modeling, 2022 - Springer
This paper is a summary of research that looks at the potential of fullerene-like (MO) 12
nanoclusters (NCs) in drug-carrying systems using density functional theory …
nanoclusters (NCs) in drug-carrying systems using density functional theory …
Effect of metal atoms on the electronic properties of metal oxide nanoclusters for use in drug delivery applications: a density functional theory study
X Chen, Z Sun, H Zhang, S Onsori - Molecular Physics, 2020 - Taylor & Francis
To improve drug selectivity toward target cells, one interesting technique for drug delivery is
to use nanostructured materials. Recent studies revealed that the fullerene-like nanoclusters …
to use nanostructured materials. Recent studies revealed that the fullerene-like nanoclusters …
A DFT study of sulforaphane adsorbed on M12O12 (M= Be, Mg and Ca) nanocages
SQ Wu, L Li, QQ Liang, HX Gao, TY Tang… - Materials Today …, 2024 - Elsevier
To find an effective drug delivery system, the adsorption properties of sulforaphane (SF)
drug on M12O12 (M= Be, Mg and Ca) nanocages were studied by using density functional …
drug on M12O12 (M= Be, Mg and Ca) nanocages were studied by using density functional …
Influence of superalkali oxides on structural, electrical and optical properties of C24 fullerene nanocluster: a theoretical study
M Omidi, M Sabzehzari, HR Shamlouei - Chinese Journal of Physics, 2020 - Elsevier
The influence of superalkali oxides on structural, electrical and the optical properties of 6-5
isomer of C 24 fullerene nanocluster was investigate using DFT calculations. It was shown …
isomer of C 24 fullerene nanocluster was investigate using DFT calculations. It was shown …