| Title |
Optimization of parameters for semiempirical methods IV: extension of MNDO, AM1, and PM3 to more main group elements
|
|---|---|
| Published in |
Journal of Molecular Modeling, March 2004
|
| DOI | 10.1007/s00894-004-0183-z |
| Pubmed ID | |
| Authors |
James J. P. Stewart |
| Abstract |
The NDDO semiempirical methods MNDO, AM1, and PM3 have been extended to all the remaining non-radioactive elements of the main group, excluding the noble gases. Most of the new elements are of Groups I and II. 44 sets of parameters are presented for the following methods and elements. MNDO: Na, Mg, K, Ca, Ga, As, Se, Rb, Sr, In, Sb, Te, Cs, Ba, Tl, and Bi; AM1: Li, Be, Na, Mg, K, Ca, Ga, As, Se, Rb, Sr, In, Sn, Sb, Te, Cs, Ba, Tl, Pb, and Bi; PM3: B, Na, K, Ca, Rb, Sr, Cs, and Ba. Average errors are presented for heats of formation, molecular geometries, etc. |
Mendeley readers
The data shown below were compiled from readership statistics for 156 Mendeley readers of this research output. Click here to see the associated Mendeley record.
Geographical breakdown
| Country | Count | As % |
|---|---|---|
| United States | 4 | 3% |
| Brazil | 3 | 2% |
| Germany | 2 | 1% |
| Spain | 2 | 1% |
| Canada | 2 | 1% |
| Slovakia | 1 | <1% |
| India | 1 | <1% |
| France | 1 | <1% |
| Belgium | 1 | <1% |
| Other | 3 | 2% |
| Unknown | 136 | 87% |
Demographic breakdown
| Readers by professional status | Count | As % |
|---|---|---|
| Student > Ph. D. Student | 31 | 20% |
| Researcher | 27 | 17% |
| Student > Master | 18 | 12% |
| Student > Bachelor | 14 | 9% |
| Professor > Associate Professor | 10 | 6% |
| Other | 29 | 19% |
| Unknown | 27 | 17% |
| Readers by discipline | Count | As % |
|---|---|---|
| Chemistry | 81 | 52% |
| Physics and Astronomy | 10 | 6% |
| Agricultural and Biological Sciences | 6 | 4% |
| Biochemistry, Genetics and Molecular Biology | 5 | 3% |
| Chemical Engineering | 4 | 3% |
| Other | 18 | 12% |
| Unknown | 32 | 21% |
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 21 February 2012.
All research outputs
#8,534,528
of 25,373,627 outputs
Outputs from Journal of Molecular Modeling
#196
of 897 outputs
Outputs of similar age
#22,451
of 63,331 outputs
Outputs of similar age from Journal of Molecular Modeling
#1
of 1 outputs
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So far Altmetric has tracked 897 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 58% of its peers.
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