Deep learning and its applications in nuclear magnetic resonance spectroscopy
Yao Luo,
Xiaoxu Zheng,
Mengjie Qiu
и другие.
Progress in Nuclear Magnetic Resonance Spectroscopy,
Год журнала:
2025,
Номер
146-147, С. 101556 - 101556
Опубликована: Янв. 17, 2025
Язык: Английский
From Ab Initio to Instrumentation: A Field Guide to Characterizing Multivalent Liquid Electrolytes
Chemical Reviews,
Год журнала:
2025,
Номер
unknown
Опубликована: Март 10, 2025
In
this
field
guide,
we
outline
empirical
and
theory-based
approaches
to
characterize
the
fundamental
properties
of
liquid
multivalent-ion
battery
electrolytes,
including
(i)
structure
chemistry,
(ii)
transport,
(iii)
electrochemical
properties.
When
detailed
molecular-scale
understanding
multivalent
electrolyte
behavior
is
insufficient
use
examples
from
well-studied
lithium-ion
electrolytes.
recognition
that
coupling
techniques
highly
effective,
but
often
nontrivial,
also
highlight
recent
characterization
efforts
uncover
a
more
comprehensive
nuanced
underlying
structures,
processes,
reactions
drive
performance
system-level
behavior.
We
hope
insights
these
discussions
will
guide
design
future
studies,
accelerate
development
next-generation
batteries
through
modeling
with
experiments,
help
avoid
pitfalls
ensure
reproducibility
results.
Язык: Английский
On the Use of Strong Proton Donors as a Tool for Overcoming Line Broadening in NMR: A Comment
Magnetic Resonance in Chemistry,
Год журнала:
2024,
Номер
63(3), С. 170 - 179
Опубликована: Дек. 4, 2024
Overcoming
line
broadening
of
labile
protons
and
achieving
high-resolution
NMR
spectra
is
crucial
for
the
structural
conformational
analysis
organic
molecules.
Recently,
Ma
et
al.
(Magn.
Reson.
Chem.
2024,
62,
198-207)
demonstrated
effectiveness
2,2,2-trifluoroacetic
acid
(TFA)
in
sharpening
signals
nitrogen-containing
compounds
which
exhibit
prototropic
tautomerization
or
isomerism
using
high
molar
ratio
[acids]/[solute]
~
5
to
200.
In
this
commentary,
we
provide
an
overview
earlier
publications
highlight
extensive
applications
TFA
enhancing
resolution
across
a
variety
functional
groups,
with
use
very
small
ratios
10-3
10-2.
The
prospects
unequivocal
structure
as
starting
point
will
be
analyzed.
Язык: Английский
Identifying novel drug targets with computational precision
Advances in pharmacology,
Год журнала:
2025,
Номер
unknown
Опубликована: Янв. 1, 2025
Язык: Английский
Nuclear Magnetic Resonance and Artificial Intelligence
Encyclopedia,
Год журнала:
2024,
Номер
4(4), С. 1568 - 1580
Опубликована: Окт. 18, 2024
This
review
explores
the
current
applications
of
artificial
intelligence
(AI)
in
nuclear
magnetic
resonance
(NMR)
spectroscopy,
with
a
particular
emphasis
on
small
molecule
chemistry.
Applications
AI
techniques,
especially
machine
learning
(ML)
and
deep
(DL)
areas
shift
prediction,
spectral
simulations,
processing,
structure
elucidation,
mixture
analysis,
metabolomics,
are
demonstrated.
The
also
shows
where
progress
is
limited.
Язык: Английский