- Highlight of this paper, other than sth, include sth, sth, and sth.
- Major efforts have been invested in ...
- sth has contributed enormously to the present knowledge of sth.
- For the field of quantum chemistry, ...
- The most striking message of this paper is ...
Start a sentence
- Moreover, = In addition, = Apart from sth,
- For comparison,
- Last, = Finally,
- 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.
- due to = attributed to
- thanks to
- because of
- associated to
- originate from
- ... in the knowledge that ...
- The reason why ... is that ...
- All this points to
- ... in response to ...
- ... is the bulk of the explanation == ... is the main reason
- 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.
allows us to shed light on the reaction mechanism by monitoring the structure changes.
- 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
- In general / Briefly, ...
- 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.
- Moving from ... to ... does (not) produce ... results.
- ... increase monotonically with ...
- evolution of ... from ... to ...
- shift ... to higher/lower ...
- ... has, in effect, decreased the barrier of ...
tends to be higher than in small systems than big systems.
There is no definite trend in performance.
- 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.
- 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