Systematic study of the structure-property relationship of C24N24 nanoclusters for the detection and electrochemical sensing of chemical warfare agents: Molecular modelling at DFT level
Journal of Molecular Structure,
Год журнала:
2024,
Номер
1307, С. 137905 - 137905
Опубликована: Март 2, 2024
Язык: Английский
Biosensor for the early diagnosis of lung cancer: A DFT study on the applicability of metal-doped graphene structures
Sensors and Actuators A Physical,
Год журнала:
2024,
Номер
376, С. 115637 - 115637
Опубликована: Июнь 25, 2024
Язык: Английский
Transition-metal-based hydrides for efficient hydrogen storage and their multiple bond analysis: A first-principles calculation
International Journal of Hydrogen Energy,
Год журнала:
2024,
Номер
90, С. 1333 - 1343
Опубликована: Окт. 11, 2024
Язык: Английский
Deciphering the detection and electrochemical sensing of the environmental pollutant CO gas with Ga12As12 and Al12As12 nanostructured materials: an insight from first-principle calculations
Journal of Materials Science,
Год журнала:
2024,
Номер
59(11), С. 4548 - 4570
Опубликована: Март 1, 2024
Язык: Английский
DFT-based comparative study of Li-decorated organic (C24), inorganic (B12N12), and hybrid nanocages for Cl2, COCl2, H2S, and NH3 sensing
Materials Today Chemistry,
Год журнала:
2025,
Номер
45, С. 102613 - 102613
Опубликована: Март 3, 2025
Язык: Английский
Chemically effect of small molecules (X = CF3, COOH, NH2, NO2) functionalized covalent organic framework (X–COF) as sensors for glyphosate: A computational study
Chemical Physics Impact,
Год журнала:
2024,
Номер
8, С. 100510 - 100510
Опубликована: Фев. 5, 2024
The
intrinsic
structural
characteristics
of
covalent
organic
frameworks
(COFs)
significantly
influence
their
adsorption
capabilities,
particularly
in
the
context
glyphosate.
In
this
study,
diverse
COFs,
incorporating
distinctive
functional
groups
(-COOH,
-NH2,
-NO2,
and
-CF3),
were
strategically
designed
to
showcase
effectiveness
functionalized
COFs
adsorbing
glyphosate
utilizing
density
theory
(DFT)
at
M06-2X/Gen/6-311G(d)/LanL2DZ
method.
non-covalent
nature
interactions
seen
systems
was
through
a
visual
such
as
QTAIM
NCI
analyses.
phenomena
results
chemisorption,
with
GCS@COF-NH2
(CN1)
complex
possessing
highest
negative
energy
-1.313
eV.
Also,
relatively
higher
values
observed
GCS@COF-CF3
(CC1)
(-1.305
eV),
GCS@COF-COOH
(CC2)
(-1.239
GCS@COF-NO2
(CN2)
(-1.147
eV)
complexes.
surfaces
are
stabilized
due
increment
Eg
upon
adsorption,
CN2
CN1
complexes
least
gap
values,
indicating
lower
stability
electrical
conductivity,
electron
distribution,
sensitivity.
Hence,
COF-NH2
surface
has
potential
be
used
an
adsorbent
material
for
pollutants,
then
followed
by
COF-NO2
surface.
Язык: Английский
Advanced Detection and Electrochemical Sensing of Hazardous Short-Branched Phthalate Plasticizers Using Novel Ga12N12 Nanomaterials: A DFT Study
Journal of Inorganic and Organometallic Polymers and Materials,
Год журнала:
2024,
Номер
unknown
Опубликована: Авг. 28, 2024
Язык: Английский
A study on the properties of chloroquine and hydroxychloroquine derivatives as biomass corrosion inhibitors
Computational and Theoretical Chemistry,
Год журнала:
2024,
Номер
unknown, С. 114938 - 114938
Опубликована: Окт. 1, 2024
Язык: Английский
Elucidating the mechanistic sensing capability of novel tetragonal graphene quantum dot towards tobacco alkaloids: a DFT study
Structural Chemistry,
Год журнала:
2024,
Номер
35(6), С. 1755 - 1776
Опубликована: Апрель 13, 2024
Язык: Английский
Probing the impact of group 7 transition metals (TM: Mn, Tc, Re) encapsulated Ge-doped graphitic carbon nitrides (TM_Ge@g-C3N4) nanostructure as sensors for fenitrothion; an organophosphate insecticide
Daniel G. Malu,
Abo I. Nta,
Ita I. Oyosukhu
и другие.
Nano-Structures & Nano-Objects,
Год журнала:
2024,
Номер
40, С. 101367 - 101367
Опубликована: Окт. 7, 2024
Язык: Английский