[HTML][HTML] Detection of hydrogen fluoride (HF) gas by Mg12O11-X (X= S, P, N, and B) nanosurfaces
In this paper, using the density functional theory (DFT) at the B3LYP/6-311++ G (d, p) level of
theory, the effectiveness and abilities of Mg 12 O 12 doped with B, N, P and S as adsorbents …
theory, the effectiveness and abilities of Mg 12 O 12 doped with B, N, P and S as adsorbents …
The computational quantum mechanical investigation of the functionalized boron nitride nanocage as the smart carriers for favipiravir drug delivery: a DFT and QTAIM …
Favipiravir (FPV) is an antiviral drug used for the cure of Influenza virus, Ebola virus, Lassa
virus etc. because it has excellent preventing ability of entry/exit of the virus into/from the …
virus etc. because it has excellent preventing ability of entry/exit of the virus into/from the …
Adsorption behavior of 5-aminosalicylic acid drug on the B12N12, AlB11N12 and GaB11N12 nanoclusters: A comparative DFT study
H Zhu, C Zhao, Q Cai, X Fu… - Inorganic Chemistry …, 2020 - Elsevier
Recently, drug delivery systems based on nanostructures have become the most proficient
to be studied. Recent studies revealed that the BN nanoclusters can use as drug carriers …
to be studied. Recent studies revealed that the BN nanoclusters can use as drug carriers …
Interaction of Anagrelide drug molecule on pristine and doped boron nitride nanocages: a DFT, RDG, PCM and QTAIM investigation
Nowadays, a nanostructure-based drug delivery system is one of the most noticeable topics
to be studied, and in this regard, boron nitride nanoclusters are promising drug carriers for …
to be studied, and in this regard, boron nitride nanoclusters are promising drug carriers for …
Adsorption and desorption behaviors of hydroxyurea drug on delivery systems of B12N12 fullerene and its Al-, Si- and P-dopings from theoretical perspective
Z Liao, G Song, Z Yang, H Ren - Molecular Physics, 2021 - Taylor & Francis
The nano-based drug delivery system has become a promising strategy for improving the
efficiency of therapy. In this work, the adsorption and desorption behaviours of hydroxyurea …
efficiency of therapy. In this work, the adsorption and desorption behaviours of hydroxyurea …
First-principles investigation of Hydroxycarbamide anticancer drug delivery by X12N12 (X= B, Al, Ga) fullerene nanostructures: A DFT, NBO and QTAIM analysis
The group-III nitride fullerenes (B 12 N 12, Al 12 N 12 and Ga 12 N 12) are noncytotoxic and
chemically stabile for human and are the perfect carriers for the delivery of drugs. This …
chemically stabile for human and are the perfect carriers for the delivery of drugs. This …
Cl@ Si 20 X 20 cages: evaluation of encapsulation nature, structural rigidity, and 29 Si-NMR patterns using relativistic DFT calculations
D MacLeod-Carey, PL Rodríguez-Kessler… - Physical Chemistry …, 2023 - pubs.rsc.org
The experimental characterization of Cl@ Si20 endohedral clusters, featuring different
ligands such as [Cl@ Si20H20]−(1)[Cl@ Si20H12Cl8]−(2), and [Cl@ Si20Cl20]−(3) …
ligands such as [Cl@ Si20H20]−(1)[Cl@ Si20H12Cl8]−(2), and [Cl@ Si20Cl20]−(3) …
[PDF][PDF] Analytical challenges for identification of new psychoactive substances: a literature-based study for seized drugs
Correct identification of substances is essential to understand drug use and trafficking trends
and guide measures for harm reduction and treatment. Two steps are needed to verify the …
and guide measures for harm reduction and treatment. Two steps are needed to verify the …
ZIF-8 metal-organic framework conjugated to pristine and doped B12N12 nanoclusters as a new hybrid nanomaterial for detection of amphetamine
Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) were
fulfilled to scrutinize the adsorption behavior of amphetamine (AMP) drug molecule on the …
fulfilled to scrutinize the adsorption behavior of amphetamine (AMP) drug molecule on the …
Feasibility of Ca12O12 Nanocluster in Lithium and Sodium Atom/Ion Batteries: DFT Study
M Noormohammadbeigi, HR Shamlouei… - Journal of Inorganic and …, 2021 - Springer
DFT calculations at the B3LYP-D3/6-31G (d) level of theory was employed to study the
possibility of the Ca 12 O 12 nanocluster in Li and Na atom/ion batteries. For this reason, the …
possibility of the Ca 12 O 12 nanocluster in Li and Na atom/ion batteries. For this reason, the …