abj

Introduction

Moreover, = In addition, = Apart from sth,
For comparison,
Last, = Finally,
Meanwhile,
Even so,
To get a sense of how the reaction occurs, NEB calculations are performed.
Take the energy barrier first,
With the structure subject to OH group, the barrier is relatively high.
Regarding the catalytic activity, the edge site has a low barrier.
In light of the results for pyrene, we have calculated the energy barrier to explain the reaction mechanism.

The possibility appears higher in the edge sites than the inner sites
The energy barrier reflects the difficulty of a chemical reaction
A recent study reveals that
Figure 1 displays the comparison between computational and experimental IR spectra.
... demonstrate/present/display/exhibit ...
shown in ...
to reach sufficient statistics
The high barrier arises from the strong binding energy.
The global minimum accounts for 20% of the whole population
Pyrene will see a high barrier in H2 formation
permit = allow
... is designed primarily to illuminate ...
One explanation is that new descriptors capture atomic features better than old ones.
The whole network is running smoothly once passing the rate-determining step, which means the diffusion.
This allows us to shed light on the reaction mechanism by monitoring the structure changes.
Pivotal to a future detection of glycine in the ISM is our deeper understanding of its formation pathway and distribution beyond the Solar System.

far more + abj than ...
Oxygen fractionalized PAHs display a similar pattern, with a low barrier.
For comparison, energy barriers without proton are calculated and shown in figure 1(b)
intensify = strengthen
wane = decline = dwindle
increase = soar = rise = level up
level up the various limits
take precedence/priority over
.. is at least an order of magnitude greater
Perhaps the most interesting area of divergence is ...

Thus, ...
Therefore/Consequently, ...
It has become clear that ...
As a result, more DFT calculations are performed to identify the active sites.
edge towards = lead to = result in

The dissociation does not have one channel, but rather dozens of different ones.
This problem can be solved, but only when adaptive sampling is used.
However, once the temperature is higher, the reaction becomes easier.
However, network architecture is just as important.
Instead, more training data lowers the training accuracies.

But as the energy needed increase, so too will the barrier
The calculations suggest that, were the hydrogen allowed to diffuse, it would lower the energy barrier.
If the pattern holds in other molecules, ...
If that happens, more energies will be dissipated into the bath of vibrational degree of freedom.
If that's the case, it will be a history-making record.

outperform
far larger numbers
SENTENCE, some of which the barrier is high.
SENTENCE, namely by doing ...
... is a sign of ...
amid = among = surrounded by
vital = important = significant
ostensibly: apparently or purportedly, but perhaps not actually
and = not to mention
The reaction comes at the edge of the surface.
The quantum chemical calculation is a powerful approach to advance the understanding of the structural and dynamical effects
A is expected to be responsible for a family of B