↓ Skip to main content

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
Altmetric Badge

About this Attention Score

  • Average Attention Score compared to outputs of the same age
  • Good Attention Score compared to outputs of the same age and source (67th percentile)

Mentioned by

twitter
4 X users

Citations

dimensions_citation
97 Dimensions

Readers on

mendeley
151 Mendeley
You are seeing a free-to-access but limited selection of the activity Altmetric has collected about this research output. Click here to find out more.
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.

X Demographics

X Demographics

The data shown below were collected from the profiles of 4 X users who shared this research output. Click here to find out more about how the information was compiled.
Mendeley readers

Mendeley readers

The data shown below were compiled from readership statistics for 151 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 147 97%

Demographic breakdown

Readers by professional status Count As %
Student > Ph. D. Student 39 26%
Researcher 37 25%
Student > Bachelor 12 8%
Professor 10 7%
Student > Master 10 7%
Other 19 13%
Unknown 24 16%
Readers by discipline Count As %
Chemistry 63 42%
Chemical Engineering 19 13%
Materials Science 15 10%
Physics and Astronomy 13 9%
Engineering 9 6%
Other 4 3%
Unknown 28 19%
Attention Score in Context

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
#14,200,249
of 22,763,032 outputs
Outputs from Journal of Chemical Theory and Computation
#3,554
of 6,718 outputs
Outputs of similar age
#122,949
of 238,994 outputs
Outputs of similar age from Journal of Chemical Theory and Computation
#41
of 137 outputs
Altmetric has tracked 22,763,032 research outputs across all sources so far. This one is in the 35th percentile – i.e., 35% of other outputs scored the same or lower than it.
So far Altmetric has tracked 6,718 research outputs from this source. They receive a mean Attention Score of 3.9. This one is in the 43rd percentile – i.e., 43% of its peers scored the same or lower than it.
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 238,994 tracked outputs that were published within six weeks on either side of this one in any source. This one is in the 45th percentile – i.e., 45% of its contemporaries scored the same or lower than it.
We're also able to compare this research output to 137 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 67% of its contemporaries.