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Transferable Force Field for Metal–Organic Frameworks from First-Principles: BTW-FF

Overview of attention for article published in Journal of Chemical Theory and Computation, September 2014
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About this Attention Score

  • Above-average Attention Score compared to outputs of the same age (56th percentile)
  • Good Attention Score compared to outputs of the same age and source (74th percentile)

Mentioned by

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4 tweeters

Citations

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69 Dimensions

Readers on

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129 Mendeley
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Title
Transferable Force Field for Metal–Organic Frameworks from First-Principles: BTW-FF
Published in
Journal of Chemical Theory and Computation, September 2014
DOI 10.1021/ct500515h
Pubmed ID
Authors

Jessica K. Bristow, Davide Tiana, Aron Walsh

Abstract

We present an ab-initio derived force field to describe the structural and mechanical properties of metal-organic frameworks (or coordination polymers). The aim is a transferable interatomic potential that can be applied to MOFs regardless of metal or ligand identity. The initial parametrization set includes MOF-5, IRMOF-10, IRMOF-14, UiO-66, UiO-67, and HKUST-1. The force field describes the periodic crystal and considers effective atomic charges based on topological analysis of the Bloch states of the extended materials. Transferable potentials were developed for the four organic ligands comprising the test set and for the associated Cu, Zn, and Zr metal nodes. The predicted materials properties, including bulk moduli and vibrational frequencies, are in agreement with explicit density functional theory calculations. The modal heat capacity and lattice thermal expansion are also predicted.

Twitter Demographics

The data shown below were collected from the profiles of 4 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 129 Mendeley readers of this research output. Click here to see the associated Mendeley record.

Geographical breakdown

Country Count As %
United Kingdom 3 2%
Germany 1 <1%
Unknown 125 97%

Demographic breakdown

Readers by professional status Count As %
Student > Ph. D. Student 37 29%
Researcher 32 25%
Student > Bachelor 14 11%
Student > Master 10 8%
Professor 8 6%
Other 14 11%
Unknown 14 11%
Readers by discipline Count As %
Chemistry 63 49%
Materials Science 13 10%
Chemical Engineering 13 10%
Physics and Astronomy 13 10%
Engineering 7 5%
Other 2 2%
Unknown 18 14%

Attention Score in Context

This research output has an Altmetric Attention Score of 2. 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 10 September 2014.
All research outputs
#1,978,643
of 4,507,778 outputs
Outputs from Journal of Chemical Theory and Computation
#322
of 2,251 outputs
Outputs of similar age
#46,903
of 116,213 outputs
Outputs of similar age from Journal of Chemical Theory and Computation
#24
of 113 outputs
Altmetric has tracked 4,507,778 research outputs across all sources so far. This one has received more attention than most of these and is in the 53rd percentile.
So far Altmetric has tracked 2,251 research outputs from this source. They receive a mean Attention Score of 1.2. This one has done well, scoring higher than 83% 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 116,213 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 113 others from the same source and published within six weeks on either side of this one. This one has gotten more attention than average, scoring higher than 74% of its contemporaries.