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