Cation− π interaction: Its role and relevance in chemistry, biology, and material science
Noncovalent interactions are essential for the existence of solid and liquid phases. 1, 2
Traditionally touted as weak forces, quantification of these interactions, which govern the …
Traditionally touted as weak forces, quantification of these interactions, which govern the …
RETRACTED ARTICLE: Ir-decorated gallium nitride nanotubes as a chemical sensor for recognition of mesalamine drug: a DFT study
D Olegovich Bokov, AT Jalil, FH Alsultany… - Molecular …, 2022 - Taylor & Francis
We, the Editor and Publisher of the journal Molecular Simulation, have retracted the
following article: Dmitry Olegovich Bokov, Abduladheem Turki Jalil, Forat H. Alsultany …
following article: Dmitry Olegovich Bokov, Abduladheem Turki Jalil, Forat H. Alsultany …
A theoretical study on sensing properties of in-doped ZnO nanosheet toward acetylene
P Xu, L Cui, S Gao, N Na, AG Ebadi - Molecular Physics, 2022 - Taylor & Francis
Following an experimental work, we employed density functionals B3LYP, BHANDH,
HSE06, PBEPBE, and M06 to inspect the impact of In-do** on a ZnO nanosheet sensitivity …
HSE06, PBEPBE, and M06 to inspect the impact of In-do** on a ZnO nanosheet sensitivity …
Utility of extrinsic [60] fullerenes as work function type sensors for amphetamine drug detection: DFT studies
Detection of illicit drugs is of increasing interest for police and drug communities because of
their abuse. Using density functional calculations, we investigated the interaction of …
their abuse. Using density functional calculations, we investigated the interaction of …
[HTML][HTML] Adsorption behavior of 5-fluorouracil on pristine, B-, Si-, and Al-doped C60 fullerenes: A first-principles study
Since C60 fullerene has been enormously studied as a drug delivery vehicle, we
investigated the interaction between C60 and 5-fluorouracil drug using density functional …
investigated the interaction between C60 and 5-fluorouracil drug using density functional …
DFT studies of single and multiple alkali metals doped C24 fullerene for electronics and nonlinear optical applications
The geometric, electronic and nonlinear properties of exohedral and endohedral single and
multiple alkali metal (Li, Na and K) atom doped C 24 fullerene are studied. First, the most …
multiple alkali metal (Li, Na and K) atom doped C 24 fullerene are studied. First, the most …
DNA sequencing by borophene nanosheet via an electronic response: a theoretical study
The energetic and electronic sensitivities of a borophene sheet (B 36) toward four
nucleobases including adenine (A), guanine (G), thymine (T), and cytosine (C) are studied …
nucleobases including adenine (A), guanine (G), thymine (T), and cytosine (C) are studied …
Synthesis of pH sensitive microcapsules containing ZAPP, SAPP, and 8-HQ, and evaluation of their anti-corrosion performance, and mechanical enhancement of …
Self-healing coatings containing microcapsules have a remarkable ability to preserve metal
surfaces for a long time, which is why these smart coatings have received a lot of attention …
surfaces for a long time, which is why these smart coatings have received a lot of attention …
Computational study on ammonia adsorption on the X 12 Y 12 nano-clusters (X = B, Al and Y = N, P)
The adsorption of ammonia (NH3) on four X12Y12 (X= B, Al and Y= N, P) nano-cages was
investigated using density functional theory calculations. Changes in Gibbs free energy …
investigated using density functional theory calculations. Changes in Gibbs free energy …
Theoretical study of carbonyl sulfide adsorption on Ag-doped SiC nanotubes
AA Peyghan, H Soleymanabadi, Z Bagheri - Journal of the Iranian …, 2015 - Springer
We have investigated the interaction of a COS molecule with a SiC nanotube by means of
density functional theory calculations. A carbon or silicon atom of the tube was replaced by …
density functional theory calculations. A carbon or silicon atom of the tube was replaced by …