International Research Journal of Multidisciplinary Technovation,
Journal Year:
2024,
Volume and Issue:
unknown, P. 169 - 185
Published: Nov. 21, 2024
The
increasing
dependence
on
non-renewable
resources
for
energy
storage
has
accelerated
the
development
of
supercapacitor
technology,
which
is
now
essential
to
portable
devices
and
electric
cars
because
its
high-power
density
quick
charge/discharge
speed.
Optimized
geometry,
weak
C-H‧‧‧O
hydrogen
bonding
interactions
inside
methylene
groups
affect
bond
lengths,
carboxylic
group
in
adipic
acid
(ADPI)
shortens
lengths
(C14–C15
C4–C5).
DFT
simulations
demonstrate
a
fair
agreement
experimental
data.
According
vibrational
studies,
O-H
C=O
groups'
frequencies
are
greatly
influenced
by
reactive
displayed
-COOH
derivatives.
With
theoretical
values
demonstrating
significant
PED
contributions,
these
reduce
stretching
frequency,
seen
as
an
band
at
3405
cm⁻¹
FT-IR
spectra.
In
ADPI,
atoms
interact
with
neighboring
atoms'
σ*
orbitals
(O2-C4),
(O12-C14),
(C4-C5),
(C14-C15),
(O1-C4),
(O11-C14)
through
lone
pairs
electrons
localized
O1
(LP2),
O11
O2
(LP1),
O12
(LP1);
have
fairly
high
stabilization
33.78,
17.91,
6.75,
6.75
kcal/mol,
accordingly.
Redox
peaks
increased
specific
capacitance
scan
rate
revealed
cyclic
voltammetry
study
suggesting
efficient
electron
transport,
improved
charge
storage,
encouraging
prospects
electrochemical
applications.
ADPI's
appropriateness
high-performance
applications
such
supercapacitors
supported
impedance
analysis,
Nyquist
plot
decreased
semicircle
sharp
low-frequency
slope.
This
demonstrates
effective
transfer,
ion
diffusion,
capacitive
behavior.
Journal of Chemical Information and Modeling,
Journal Year:
2025,
Volume and Issue:
unknown
Published: Feb. 27, 2025
Nitroaromatic
compounds
(NAs)
are
widely
used
in
industrial
applications
but
pose
significant
genotoxic
risks,
necessitating
accurate
mutagenicity
prediction
for
chemical
safety
assessments.
This
study
integrates
conceptual
density
functional
theory
(CDFT)
descriptors
with
explainable
no-code
machine
learning
(ML)
models
to
predict
NA
based
on
Ames
test
results.
Following
OECD
QSAR
guidelines,
feature
selection
and
model
development
were
performed
using
decision-tree-based
algorithms
(Random
Tree,
JCHAID*,
SPAARC)
multilayer
perceptrons
(MLPs).
These
exhibited
high
predictive
accuracy
(internal:
>80%,
κ
=
0.21–0.37;
external:
∼90%,
0.41–0.62)
strong
interpretability.
The
also
explores
the
role
of
metabolic
activation
aqueous-phase
descriptors,
evaluating
a
novel
electronic
analog
LogP
(LogQP)
assess
hydrophobicity–mutagenicity
relationships.
Results
demonstrate
that
properties
electrophilicity
outperform
vacuum-based
methods
prediction.
combination
CDFT
shallow
ML
proves
be
robust,
interpretable,
accessible
framework
toxicology.
approach
enhances
risk
assessment
bridges
computational
chemistry
toxicology
regulatory
applications.
Catalysts,
Journal Year:
2024,
Volume and Issue:
14(7), P. 447 - 447
Published: July 12, 2024
This
comprehensive
review
covers
recent
advancements
in
utilizing
various
types
of
polymers
and
their
modifications
as
photocatalysts
for
the
removal
pharmaceutical
contaminants
from
water.
It
also
considers
that
enhance
photocatalytic
properties
other
materials,
highlighting
dual
role
improving
water
purification
efficiency.
Over
past
decades,
significant
progress
has
been
made
understanding
polymers,
including
organic,
inorganic,
composite
efficacy
degrading
pharmaceuticals.
Some
most
commonly
used
such
polyaniline,
poly(p-phenylene
vinylene),
polyethylene
oxide,
polypyrole,
have
reviewed
detail.
Physical
modification
techniques
(mechanical
blending
extrusion
processing)
chemical
(nanocomposite
formation,
plasma
techniques,
surface
functionalization,
cross-linking)
discussed
appropriate
modifying
order
to
increase
activity.
examines
latest
research
findings,
development
novel
polymer-based
application
compounds,
well
optimization
strategies
enhancing
performance.
Additionally,
challenges
future
directions
this
field
are
guide
further
efforts.
Results in Chemistry,
Journal Year:
2024,
Volume and Issue:
9, P. 101666 - 101666
Published: July 1, 2024
1,3,4-Selenadiazoles
and
1,3,4-thiadiazolese,
were
synthesized
from
the
reaction
of
hydrazonoyl
bromide
with
potassium
thiocyanate
selenocyanate,
respectively.
Also,
treatment
malononitrile
gave
pyrazole-4-carbonitrile
derivatives
which
reacted
formic
acid,
formamide
to
produce
respective
pyrazolo[3,4-d]pyrimidines.
Elemental
analyses,
alternative
synthesis
procedures,
spectrum
data
used
confirm
structures
novel
compounds.
We
studied
1,3-dipolar
cycloaddition
mechanism
these
reactions
using
density
functional
theory
(DFT)
method
at
B3LYP/6–311++G**
level
theory.
The
product
formation
was
explained
experimentally
by
calculations
involving
natural
bond
orbitals
(NBO)
frontier
molecular
(FMO).
results
this
study
are
consistent
proposed
experimental
mechanism.
Catalysts,
Journal Year:
2025,
Volume and Issue:
15(2), P. 174 - 174
Published: Feb. 13, 2025
The
combination
of
TiO2
with
zeolites
has
emerged
as
a
transformative
strategy
to
enhance
photocatalytic
performance
for
environmental
applications.
zeolites’
regular
pore
structure,
high
surface
area,
and
adsorption
capacity
the
properties
allows
synergistic
effects,
significantly
improving
removal
organic
pollutants
hazardous
substances
from
water.
This
review
provides
comprehensive
analysis
TiO2–zeolite
composites,
focusing
on
their
synthesis,
structural
characteristics,
mechanisms.
Advances
in
characterization
material
computational
are
applied
explain
relationship
between
structure
catalytic
activity.
Environmental
applications
such
water
purification
renewable
energy
production
critically
evaluated,
highlighting
potential
addressing
pressing
global
challenges.
also
addresses
key
challenges,
including
stability,
scalability
synthesis
methods,
cost-effectiveness,
while
presenting
future
perspectives
development
application
composites
sustainable
catalysis.
ChemistrySelect,
Journal Year:
2025,
Volume and Issue:
10(8)
Published: Feb. 1, 2025
Abstract
DFT
method
was
used
for
quantum
computational
investigations
such
as
structure
optimization
IR
spectrum,
Raman
and
UV–vis
spectroscopy.
The
gas
phase
employed
molecular
geometry
wavenumber
calculations,
whereas
the
TD‐DFT
calculation
performed
in
gas,
methanol,
DMSO.
PED
evaluated
using
VEDA
software.
Hirshfeld
surface
analysis
undertaken
to
explore
interaction
between
molecules
on
crystal
surface,
confirming
considerable
contribution
from
O…H
(10.6%),
C…H/H…C
(13.4%),
C…C
(16.2%),
H…H
(15.9%),
N…H
/
H…N
(38.4).
MEP
maps,
Chemical
reactivity,
area
assessment
were
also
investigated.
ELF
utilized
show
electron
delocalization
inside
molecule.
Topological
investigation
of
Mullikan
distribution
charge
accomplished.
We
NBO
evaluate
transfer
molecules.
impact
temperature
thermodynamic
parameters
entropy,
enthalpy,
Gibbs
free
energy
Theoretical
bioactivity
compound
tested
electrophilicity
index.
Binding
interactions
ligand
proteins
8FH8,
8FH7,
8FH5,
4JIR,
4JIH
explored
docking
techniques.
characteristics
identified
based
its
drug‐like
properties.
To
investigate
biomolecular
stability,
we
a
dynamics
simulation
(MDS).
