Physical Chemistry Chemical Physics,
Journal Year:
2023,
Volume and Issue:
26(2), P. 903 - 921
Published: Dec. 13, 2023
To
better
understand
the
heterogeneous
anisotropic
nanocomposite
features
and
provide
reliable
underlying
constitutive
parameters
of
carbon
fiber
for
continuum-level
simulations,
hierarchical
modeling
approaches
combining
quantum
chemistry,
molecular
dynamics,
numerical
analytical
micromechanics
are
employed
studying
structure-performance
relationships
precursor-inherited
sheath-core
layers.
A
robust
debonding
force
field
is
derived
from
energy
matching
protocols,
including
bond
dissociation
enthalpy
calculations
rigid-constraint
potential
surface
scan.
Logistic
long
range
stretching
curves
with
exponential
shifted
vdW
designed
to
diminish
perturbations.
The
pseudo-crystalline
microstructure
proposed
validated
using
virtual
wide
angle
X-ray
diffraction
patterns
bond-orientational
order
parameters.
distribution
or
alignment
microstructures
collected
chemical
topology
analysis
normal
vector
extractions.
Non-equilibrium
tensile
loading
simulation
predicts
decomposed
strain
contributions,
principal-axis
modulus,
strength
limit,
localized
stress,
fracture
morphologies
model.
Finally,
an
atomistically-informed
stiffness
prediction
model
homogenization
self-consistent
Eshelby-Mori-Tanaka-type
effective
mean
theory
proposed,
giving
a
successful
estimation
overall
matrix
system.
models
in
combination
carbonization
reaction
template
will
help
providing
efficient
feasible
schemes
synergistic
process-performance
control
distinct
types
fiber.
Crystals,
Journal Year:
2023,
Volume and Issue:
13(7), P. 1020 - 1020
Published: June 27, 2023
This
study
investigates
the
crystal
structure,
physicochemical
properties,
and
pharmacokinetic
profile
of
Ethyl
2-amino-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
(EAMT)
as
a
potential
therapeutic
agent.
The
structure
was
analyzed
using
Hirshfeld
surface
analysis
in
conjunction
with
quantum
theory
atoms
molecules
(QT-AIM).
Non-covalent
interactions
were
evaluated
through
reduced-density
gradient
reduction,
revealing
that
EAMT
is
stabilized
by
hydrogen
bonds
between
water
molecules.
molecular
electrostatic
nature
examined
MESP,
while
global
local
descriptors
calculated
to
assess
compound’s
reactivity.
Molecular
docking
Adenosine
A1
receptor
performed
validated
50
ns
dynamics
simulation
(MDS).
Results
suggest
influences
protein
potentially
stabilizing
specific
secondary
elements.
compactness
showed
slightly
more
compact
conformation
marginally
increased
solvent
exposure
presence
ligand,
indicated
Rg
SASA
values.
total
binding
free
energy
(ΔG
total)
determined
be
−114.56
kcal/mol.
ADMET
predictions
demonstrated
EAMT’s
compliance
Lipinski’s
Pfizer’s
rule
five,
indicating
good
oral
availability.
compound
may
exhibit
low-potency
endocrine
activity.
In
conclusion,
presents
candidate,
warranting
further
exploration
its
interactions,
pharmacokinetics,
safety
concerns.
Acta Crystallographica Section B Structural Science Crystal Engineering and Materials,
Journal Year:
2024,
Volume and Issue:
80(4), P. 249 - 274
Published: June 18, 2024
Quantum
crystallography
is
an
emerging
research
field
of
science
that
has
its
origin
in
the
early
days
quantum
physics
and
modern
when
it
was
almost
immediately
envisaged
X-ray
radiation
could
be
somehow
exploited
to
determine
electron
distribution
atoms
molecules.
Today
can
seen
as
a
composite
area
at
intersection
crystallography,
chemistry,
solid-state
physics,
applied
mathematics
computer
science,
with
goal
investigating
problems,
phenomena
features
crystalline
state.
In
this
article,
state-of-the-art
will
described
by
presenting
developments
applications
novel
techniques
have
been
introduced
last
15
years.
The
focus
on
advances
framework
multipole
model
strategies,
wavefunction-/density
matrix-based
approaches
chemical
topological
techniques.
Finally,
possible
future
improvements
expansions
discussed,
also
considering
new
experimental
computational
technologies.
Journal of Molecular Modeling,
Journal Year:
2023,
Volume and Issue:
29(3)
Published: Feb. 9, 2023
Just
how
much
effort
and
detail
should
we
invest
in
analyzing
interactions
of
the
order
5
kcal
mol-1?
This
comment
attempts
to
provide
a
conciliatory
overview
what
is
often
contentious
field
pose
some
questions
that
I
hope
will
eventually
lead
at
least
consensus.This
an
opinion
article
without
calculations
or
data.
ACS Omega,
Journal Year:
2024,
Volume and Issue:
9(2), P. 2674 - 2686
Published: Jan. 4, 2024
The
development
of
ambient-air-processable
organic–inorganic
halide
perovskite
solar
cells
(OIHPSCs)
is
a
challenge
necessary
for
the
transfer
laboratory-scale
technology
to
large-scale
and
low-cost
manufacturing
such
devices.
Different
approaches
like
additives,
antisolvents,
composition
engineering,
different
deposition
techniques
have
been
employed
improve
morphology
films.
Additives
that
can
form
Lewis
acid–base
adducts
are
known
minimize
extrinsic
impacts
trigger
defects
in
ambient
air.
In
this
work,
we
used
3-thiophenemalonic
acid
(3-TMA)
additive,
which
possesses
thiol
carboxyl
functional
groups,
convert
PbI2,
PbCl2,
CH3NH3I
CH3NH3PbI3
completely.
This
strategy
effective
regulating
kinetics
crystallization
improving
crystallinity
light-absorbing
layer
under
high
relative
humidity
(RH)
conditions
(30–50%).
As
result,
3-TMA
additive
increases
yield
power
conversion
efficiency
(PCE)
from
14.9
16.5%
its
stability
maximum
point.
Finally,
found
results
work
highly
relevant
provide
additional
inputs
ongoing
research
progress
related
engineering
as
one
efficient
strategies
reduce
parasitic
recombination
enhance
inverted
OIHPSCs
environment
processing.
