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Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements

Overview of attention for article published in Journal of Molecular Modeling, September 2007
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About this Attention Score

  • One of the highest-scoring outputs from this source (#7 of 127)
  • Good Attention Score compared to outputs of the same age (72nd percentile)
  • High Attention Score compared to outputs of the same age and source (88th percentile)

Mentioned by

wikipedia
2 Wikipedia pages

Readers on

mendeley
609 Mendeley
citeulike
5 CiteULike
Title
Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements
Published in
Journal of Molecular Modeling, September 2007
DOI 10.1007/s00894-007-0233-4
Pubmed ID
Authors

James J. P. Stewart

Abstract

Several modifications that have been made to the NDDO core-core interaction term and to the method of parameter optimization are described. These changes have resulted in a more complete parameter optimization, called PM6, which has, in turn, allowed 70 elements to be parameterized. The average unsigned error (AUE) between calculated and reference heats of formation for 4,492 species was 8.0 kcal mol(-1). For the subset of 1,373 compounds involving only the elements H, C, N, O, F, P, S, Cl, and Br, the PM6 AUE was 4.4 kcal mol(-1). The equivalent AUE for other methods were: RM1: 5.0, B3LYP 6-31G*: 5.2, PM5: 5.7, PM3: 6.3, HF 6-31G*: 7.4, and AM1: 10.0 kcal mol(-1). Several long-standing faults in AM1 and PM3 have been corrected and significant improvements have been made in the prediction of geometries.

Mendeley readers

The data shown below were compiled from readership statistics for 609 Mendeley readers of this research output. Click here to see the associated Mendeley record.

Geographical breakdown

Country Count As %
United States 21 3%
Brazil 16 3%
Germany 13 2%
Japan 5 <1%
Italy 4 <1%
France 4 <1%
Czech Republic 3 <1%
Canada 3 <1%
United Kingdom 3 <1%
Other 29 5%
Unknown 508 83%

Demographic breakdown

Readers by professional status Count As %
Student > Ph. D. Student 176 29%
Researcher 127 21%
Student > Master 80 13%
Student > Bachelor 57 9%
Professor > Associate Professor 47 8%
Other 122 20%
Readers by discipline Count As %
Chemistry 379 62%
Physics and Astronomy 56 9%
Agricultural and Biological Sciences 38 6%
Materials Science 33 5%
Engineering 28 5%
Other 75 12%

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 18 October 2011.
All research outputs
#816,492
of 3,629,407 outputs
Outputs from Journal of Molecular Modeling
#7
of 127 outputs
Outputs of similar age
#24,320
of 93,905 outputs
Outputs of similar age from Journal of Molecular Modeling
#1
of 9 outputs
Altmetric has tracked 3,629,407 research outputs across all sources so far. This one has received more attention than most of these and is in the 63rd percentile.
So far Altmetric has tracked 127 research outputs from this source. They receive a mean Attention Score of 1.3. This one has done well, scoring higher than 82% 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 93,905 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 72% of its contemporaries.
We're also able to compare this research output to 9 others from the same source and published within six weeks on either side of this one. This one has scored higher than all of them