The Journal of Physical Chemistry Letters,
Journal Year:
2025,
Volume and Issue:
unknown, P. 3106 - 3121
Published: March 18, 2025
This
perspective
highlights
the
essential
physicochemical
factors
required
for
accurate
computational
modeling
of
Raman
and
Resonance
signals
in
complex
environments.
It
theoretical
challenges
obtaining
a
balanced
quantum
mechanical
description
molecular
target,
integration
target-environment
interactions
into
Hamiltonian,
explicit
treatment
strong
such
as
hydrogen
bonding.
The
dynamical
sampling
solute–solvent
phase
space
incorporation
plasmonic
effects
Surface-Enhanced
Scattering
(SERS)
are
also
addressed.
Through
selected
applications,
we
illustrate
how
these
influence
propose
framework
to
tackle
effectively,
advancing
reliability
spectroscopy
real-world
scenarios.
Chemical Reviews,
Journal Year:
2020,
Volume and Issue:
121(16), P. 9873 - 9926
Published: Nov. 19, 2020
Electronically
excited
states
of
molecules
are
at
the
heart
photochemistry,
photophysics,
as
well
photobiology
and
also
play
a
role
in
material
science.
Their
theoretical
description
requires
highly
accurate
quantum
chemical
calculations,
which
computationally
expensive.
In
this
review,
we
focus
on
not
only
how
machine
learning
is
employed
to
speed
up
such
excited-state
simulations
but
branch
artificial
intelligence
can
be
used
advance
exciting
research
field
all
its
aspects.
Discussed
applications
for
include
dynamics
simulations,
static
calculations
absorption
spectra,
many
others.
order
put
these
studies
into
context,
discuss
promises
pitfalls
involved
techniques.
Since
latter
mostly
based
chemistry
provide
short
introduction
electronic
structure
methods
approaches
nonadiabatic
describe
tricks
problems
when
using
them
molecules.
Chemical Reviews,
Journal Year:
2020,
Volume and Issue:
120(7), P. 3466 - 3576
Published: March 23, 2020
Infrared
difference
spectroscopy
probes
vibrational
changes
of
proteins
upon
their
perturbation.
Compared
with
other
spectroscopic
methods,
it
stands
out
by
its
sensitivity
to
the
protonation
state,
H-bonding,
and
conformation
different
groups
in
proteins,
including
peptide
backbone,
amino
acid
side
chains,
internal
water
molecules,
or
cofactors.
In
particular,
detection
H-bonding
a
time-resolved
manner,
not
easily
obtained
techniques,
is
one
most
successful
applications
IR
spectroscopy.
The
present
review
deals
use
perturbations
designed
specifically
change
protein
between
two
(or
more)
functionally
relevant
states,
strategy
often
referred
as
reaction-induced
first
half
this
contribution,
I
technique
special
emphasis
given
preparation
suitable
samples
characterization,
strategies
for
perturbation
methodologies
measurements
(from
nanoseconds
minutes).
second
contribution
focuses
on
spectral
interpretation.
It
starts
reviewing
how
medium
polarity,
coupling
affect
frequencies,
intensities,
bandwidths.
followed
band
assignments,
crucial
aspect
mostly
performed
help
isotopic
labeling
site-directed
mutagenesis,
complemented
integration
interpretation
results
context
studied
protein,
an
increasingly
supported
calculations.
Selected
examples
from
literature,
predominately
but
exclusively
retinal
are
used
illustrate
topics
covered
review.
Chemical Reviews,
Journal Year:
2022,
Volume and Issue:
122(10), P. 9331 - 9356
Published: April 21, 2022
Intrinsically
disordered
proteins
are
ubiquitous
throughout
all
known
proteomes,
playing
essential
roles
in
aspects
of
cellular
and
extracellular
biochemistry.
To
understand
their
function,
it
is
necessary
to
determine
structural
dynamic
behavior
describe
the
physical
chemistry
interaction
trajectories.
Nuclear
magnetic
resonance
perfectly
adapted
this
task,
providing
ensemble
averaged
parameters
that
report
on
each
assigned
molecule,
unveiling
otherwise
inaccessible
insight
into
reaction
kinetics
thermodynamics
for
function.
In
review,
we
recent
applications
NMR-based
approaches
understanding
conformational
energy
landscape,
nature
time
scales
local
long-range
dynamics
how
they
depend
environment,
even
cell.
Finally,
illustrate
ability
NMR
uncover
mechanistic
basis
functional
molecular
assemblies
important
human
health.
Chemical Reviews,
Journal Year:
2021,
Volume and Issue:
121(13), P. 8234 - 8284
Published: June 16, 2021
Inspired
by
the
high
photoconversion
efficiency
observed
in
natural
light-harvesting
systems,
hierarchical
organization
of
molecular
building
blocks
has
gained
impetus
past
few
decades.
Particularly,
arrangement
and
packing
active
layer
organic
solar
cells
(OSCs)
have
garnered
significant
attention
due
to
decisive
role
nature
donor/acceptor
(D/A)
heterojunctions
charge
carrier
generation
ultimately
power
conversion
efficiency.
This
review
focuses
on
recent
developments
emergent
optoelectronic
properties
exhibited
self-sorted
donor-on-donor/acceptor-on-acceptor
covalently
linked
D–A
highlighting
ultrafast
excited
state
dynamics
transfer
transport.
Segregated
donors
acceptors
promotes
delocalization
photoinduced
charges
among
stacks,
engendering
an
enhanced
separation
lifetime
percolation
pathways
with
ambipolar
conductivity
yield.
Covalently
linking
ensure
a
sufficient
interface
interchromophoric
electronic
coupling
as
required
for
faster
while
providing
better
control
over
their
supramolecular
assemblies.
The
design
strategies
attain
conjugate
assemblies
optimal
efficiency,
scope
application
compared
state-of-the-art
OSCs,
current
challenges,
future
opportunities
are
discussed
review.
An
integrated
overview
rational
approaches
derived
from
comprehension
underlying
processes
can
pave
way
toward
superior
devices
bring
new
possibilities
avenue
functional
architectures.
The Journal of Physical Chemistry A,
Journal Year:
2022,
Volume and Issue:
126(47), P. 8781 - 8798
Published: Nov. 8, 2022
This
Feature
Article
starts
highlighting
some
recent
experimental
and
theoretical
advances
in
the
field
of
IR
Raman
spectroscopy,
giving
a
taste
breadth
dynamics
this
striving
field.
The
local
mode
theory
is
then
reviewed,
showing
how
vibrational
modes
are
derived
from
fundamental
normal
modes.
New
features
introduced
that
add
to
current
efforts:
(i)
unique
measure
bond
strength
based
on
force
constants
ranging
bonding
single
molecules
different
environments
periodic
systems
crystals
(ii)
new
way
interpret
spectra
by
pinpointing
probing
interactions
between
particular
stretching
contributions
All
represents
means
work
around
very
nature
modes,
namely
motions
polyatomic
delocalized.
Three
focus
points
analysis
reported,
demonstrating
extracts
important
information
hidden
spectroscopy
data
supporting
experiments:
metal–ligand
heme
proteins,
such
as
myoglobin
neuroglobin;
disentanglement
DNA
modes;
(iii)
hydrogen
water
clusters
ice.
Finally,
use
other
research
groups
summarized.
Our
vision
future
will
be
routinely
applied
community
serves
an
incubator
for
collaborations
experiment
theory.
Science Advances,
Journal Year:
2023,
Volume and Issue:
9(47)
Published: Nov. 22, 2023
Despite
great
advances
in
protein
structure
analysis,
label-free
and
ultrasensitive
methods
to
obtain
the
natural
dynamic
three-dimensional
(3D)
structures
are
still
urgently
needed.
Surface-enhanced
Raman
spectroscopy
(SERS)
can
be
a
good
candidate,
whereas
complexity
originated
from
interactions
between
gradient
surface
electric
field
makes
it
extremely
challenging
determine
structure.
Here,
we
propose
deciphering
strategy
for
accurate
determination
of
3D
experimental
SERS
spectra
seconds
by
simply
summing
isolated
amino
acids
fields
different
strength
with
their
orientations
protein.
The
reconstructed
comparing
obtained
well-defined
gap-mode
configuration
simulated
spectra.
endows
unique
advantage
section
biomolecules
atomic
precision,
which
competent
tool
monitoring
biomolecular
events
under
physiological
conditions.
