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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:
(Kastenholz and Hünenberger 2006)
Kastenholz, M. A., and Philippe H. Hünenberger. 2006. “Computation of
Methodologyindependent Ionic Solvation Free Energies from Molecular
Simulations: I. the Electrostatic Potential in Molecular Liquids.”
*J. Chem. Phys.* 124.
doi:[10.1063/1.2172593](https://doi.org/10.1063/1.2172593 "10.1063/1.2172593").
Formatted with pandoc and apa.csl, 2013-10-23:
(Kastenholz & Hünenberger, 2006)
Kastenholz, M. A., & Hünenberger, P. H. (2006). Computation of
methodologyindependent ionic solvation free energies from molecular
simulations: I. the electrostatic potential in molecular liquids.
*J. Chem. Phys.*, *124*.
doi:[10.1063/1.2172593](https://doi.org/10.1063/1.2172593 "10.1063/1.2172593")
NOTES:
- biblio2xaml
- fix conversion of "\hyphen”
- the string "doi:" should not appear as part of the content of the "doi" field
}
@string{ jchph = {J.~Chem. Phys.} }
@Article{kastenholz,
author = {Kastenholz, M. A. and H{\"u}nenberger, Philippe H.},
title = {Computation of methodology\hyphen independent ionic solvation
free energies from molecular simulations},
journaltitle = jchph,
date = 2006,
subtitle = {I. {The} electrostatic potential in molecular liquids},
volume = 124,
eid = 124106,
doi = {10.1063/1.2172593},
hyphenation = {american},
indextitle = {Computation of ionic solvation free energies},
annotation = {An article entry with an eid and a
doi field. Note that the \textsc{doi} is transformed
into a clickable link if hyperref support has been
enabled},
abstract = {The computation of ionic solvation free energies from
atomistic simulations is a surprisingly difficult problem that
has found no satisfactory solution for more than 15 years. The
reason is that the charging free energies evaluated from such
simulations are affected by very large errors. One of these is
related to the choice of a specific convention for summing up
the contributions of solvent charges to the electrostatic
potential in the ionic cavity, namely, on the basis of point
charges within entire solvent molecules (M scheme) or on the
basis of individual point charges (P scheme). The use of an
inappropriate convention may lead to a charge-independent
offset in the calculated potential, which depends on the
details of the summation scheme, on the quadrupole-moment
trace of the solvent molecule, and on the approximate form
used to represent electrostatic interactions in the
system. However, whether the M or P scheme (if any) represents
the appropriate convention is still a matter of on-going
debate. The goal of the present article is to settle this
long-standing controversy by carefully analyzing (both
analytically and numerically) the properties of the
electrostatic potential in molecular liquids (and inside
cavities within them).},
}
^D
---
nocite: "[@*]"
references:
- abstract: The computation of ionic solvation free energies from
atomistic simulations is a surprisingly difficult problem that has
found no satisfactory solution for more than 15 years. The reason is
that the charging free energies evaluated from such simulations are
affected by very large errors. One of these is related to the choice
of a specific convention for summing up the contributions of solvent
charges to the electrostatic potential in the ionic cavity, namely,
on the basis of point charges within entire solvent molecules (M
scheme) or on the basis of individual point charges (P scheme). The
use of an inappropriate convention may lead to a charge-independent
offset in the calculated potential, which depends on the details of
the summation scheme, on the quadrupole-moment trace of the solvent
molecule, and on the approximate form used to represent
electrostatic interactions in the system. However, whether the M or
P scheme (if any) represents the appropriate convention is still a
matter of on-going debate. The goal of the present article is to
settle this long-standing controversy by carefully analyzing (both
analytically and numerically) the properties of the electrostatic
potential in molecular liquids (and inside cavities within them).
annote: An article entry with an eid and a doi field. Note that the
[doi]{.smallcaps} is transformed into a clickable link if hyperref
support has been enabled
author:
- family: Kastenholz
given: M. A.
- family: Hünenberger
given: Philippe H.
container-title: J. Chem. Phys.
doi: 10.1063/1.2172593
id: kastenholz
issued: 2006
language: en-US
title: "Computation of methodology-independent ionic solvation free
energies from molecular simulations: I. The electrostatic potential
in molecular liquids"
title-short: Computation of methodology-independent ionic solvation
free energies from molecular simulations
type: article-journal
volume: 124
---
```
|
