106 lines
4.4 KiB
Markdown
106 lines
4.4 KiB
Markdown
```
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% pandoc -f biblatex -t markdown -s
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@comment{
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Adapted from biblatex-example.bib
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Formatted with pandoc and chicago-author-date.csl, 2013-10-23:
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(Sigfridsson and Ryde 1998)
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Sigfridsson, Emma, and Ulf Ryde. 1998. “Comparison of Methods for
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Deriving Atomic Charges from the Electrostatic Potential and Moments.”
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*Journal of Computational Chemistry* 19 (4): 377–395.
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doi:[10.1002/(SICI)1096-987X(199803)19:4\<377::AID-JCC1\>3.0.CO;2-P](https://doi.org/10.1002/(SICI)1096-987X(199803)19:4<377::AID-JCC1>3.0.CO;2-P "10.1002/(SICI)1096-987X(199803)19:4<377::AID-JCC1>3.0.CO;2-P").
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Formatted with pandoc and apa.csl, 2013-10-23:
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(Sigfridsson & Ryde, 1998)
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Sigfridsson, E., & Ryde, U. (1998). Comparison of methods for deriving
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atomic charges from the electrostatic potential and moments. *Journal of
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Computational Chemistry*, *19*(4), 377–395.
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doi:[10.1002/(SICI)1096-987X(199803)19:4\<377::AID-JCC1\>3.0.CO;2-P](https://doi.org/10.1002/(SICI)1096-987X(199803)19:4<377::AID-JCC1>3.0.CO;2-P "10.1002/(SICI)1096-987X(199803)19:4<377::AID-JCC1>3.0.CO;2-P")
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NOTES:
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- biblio2xaml
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- the string "doi:" should not appear as part of the content of the "doi" field
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}
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@Article{sigfridsson,
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author = {Sigfridsson, Emma and Ryde, Ulf},
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title = {Comparison of methods for deriving atomic charges from the
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electrostatic potential and moments},
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journaltitle = {Journal of Computational Chemistry},
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date = 1998,
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volume = 19,
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number = 4,
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pages = {377-395},
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doi = {10.1002/(SICI)1096-987X(199803)19:4<377::AID-JCC1>3.0.CO;2-P},
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hyphenation = {american},
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indextitle = {Methods for deriving atomic charges},
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annotation = {An article entry with volume,
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number, and doi fields. Note that the
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\textsc{doi} is transformed into a clickable link if
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hyperref support has been enabled},
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abstract = {Four methods for deriving partial atomic charges from the
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quantum chemical electrostatic potential (CHELP, CHELPG,
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Merz-Kollman, and RESP) have been compared and critically
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evaluated. It is shown that charges strongly depend on how and
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where the potential points are selected. Two alternative
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methods are suggested to avoid the arbitrariness in the
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point-selection schemes and van der Waals exclusion radii:
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CHELP-BOW, which also estimates the charges from the
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electrostatic potential, but with potential points that are
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Boltzmann-weighted after their occurrence in actual
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simulations using the energy function of the program in which
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the charges will be used, and CHELMO, which estimates the
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charges directly from the electrostatic multipole
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moments. Different criteria for the quality of the charges are
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discussed.},
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}
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^D
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---
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nocite: "[@*]"
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references:
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- abstract: "Four methods for deriving partial atomic charges from the
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quantum chemical electrostatic potential (CHELP, CHELPG,
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Merz-Kollman, and RESP) have been compared and critically evaluated.
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It is shown that charges strongly depend on how and where the
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potential points are selected. Two alternative methods are suggested
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to avoid the arbitrariness in the point-selection schemes and van
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der Waals exclusion radii: CHELP-BOW, which also estimates the
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charges from the electrostatic potential, but with potential points
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that are Boltzmann-weighted after their occurrence in actual
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simulations using the energy function of the program in which the
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charges will be used, and CHELMO, which estimates the charges
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directly from the electrostatic multipole moments. Different
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criteria for the quality of the charges are discussed."
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annote: An article entry with volume, number, and doi fields. Note
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that the [doi]{.smallcaps} is transformed into a clickable link if
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hyperref support has been enabled
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author:
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- family: Sigfridsson
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given: Emma
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- family: Ryde
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given: Ulf
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container-title: Journal of Computational Chemistry
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doi: "10.1002/(SICI)1096-987X(199803)19:4\\<377::AID-JCC1\\>3.0.CO;2-P"
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id: sigfridsson
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issue: 4
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issued: 1998
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language: en-US
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page: 377-395
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title: Comparison of methods for deriving atomic charges from the
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electrostatic potential and moments
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type: article-journal
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volume: 19
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---
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```
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