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Are dispersion corrections accurate outside equilibrium? A case study on benzene

Overview of attention for article published in Beilstein Journal of Organic Chemistry, May 2018
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About this Attention Score

  • Above-average Attention Score compared to outputs of the same age (56th percentile)
  • High Attention Score compared to outputs of the same age and source (82nd percentile)

Mentioned by

twitter
6 tweeters

Citations

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2 Dimensions

Readers on

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10 Mendeley
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Title
Are dispersion corrections accurate outside equilibrium? A case study on benzene
Published in
Beilstein Journal of Organic Chemistry, May 2018
DOI 10.3762/bjoc.14.99
Pubmed ID
Authors

Tim Gould, Erin R Johnson, Sherif Abdulkader Tawfik

Abstract

Modern approaches to modelling dispersion forces are becoming increasingly accurate, and can predict accurate binding distances and energies. However, it is possible that these successes reflect a fortuitous cancellation of errors at equilibrium. Thus, in this work we investigate whether a selection of modern dispersion methods agree with benchmark calculations across several potential-energy curves of the benzene dimer to determine if they are capable of describing forces and energies outside equilibrium. We find the exchange-hole dipole moment (XDM) model describes most cases with the highest overall agreement with reference data for energies and forces, with many-body dispersion (MBD) and its fractionally ionic (FI) variant performing essentially as well. Popular approaches, such as Grimme-D and van der Waals density functional approximations (vdW-DFAs) underperform on our tests. The meta-GGA M06-L is surprisingly good for a method without explicit dispersion corrections. Some problems with SCAN+rVV10 are uncovered and briefly discussed.

Twitter Demographics

The data shown below were collected from the profiles of 6 tweeters who shared this research output. Click here to find out more about how the information was compiled.

Mendeley readers

The data shown below were compiled from readership statistics for 10 Mendeley readers of this research output. Click here to see the associated Mendeley record.

Geographical breakdown

Country Count As %
Unknown 10 100%

Demographic breakdown

Readers by professional status Count As %
Researcher 4 40%
Student > Ph. D. Student 2 20%
Student > Doctoral Student 2 20%
Student > Master 1 10%
Unknown 1 10%
Readers by discipline Count As %
Chemistry 8 80%
Materials Science 1 10%
Unknown 1 10%

Attention Score in Context

This research output has an Altmetric Attention Score of 3. This is our high-level measure of the quality and quantity of online attention that it has received. This Attention Score, as well as the ranking and number of research outputs shown below, was calculated when the research output was last mentioned on 26 July 2019.
All research outputs
#7,302,435
of 14,173,431 outputs
Outputs from Beilstein Journal of Organic Chemistry
#269
of 706 outputs
Outputs of similar age
#116,502
of 276,981 outputs
Outputs of similar age from Beilstein Journal of Organic Chemistry
#6
of 35 outputs
Altmetric has tracked 14,173,431 research outputs across all sources so far. This one is in the 47th percentile – i.e., 47% of other outputs scored the same or lower than it.
So far Altmetric has tracked 706 research outputs from this source. They receive a mean Attention Score of 2.7. This one has gotten more attention than average, scoring higher than 61% of its peers.
Older research outputs will score higher simply because they've had more time to accumulate mentions. To account for age we can compare this Altmetric Attention Score to the 276,981 tracked outputs that were published within six weeks on either side of this one in any source. This one has gotten more attention than average, scoring higher than 56% of its contemporaries.
We're also able to compare this research output to 35 others from the same source and published within six weeks on either side of this one. This one has done well, scoring higher than 82% of its contemporaries.