@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).},
}

---
references:
- id: kastenholz
  type: article-journal
  author:
  - family: Kastenholz
    given: M. A.
  - family: Hünenberger
    given: Philippe H.
  issued:
  - year: 2006
  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
  container-title: J. Chem. Phys.
  volume: '124'
  annote: An article entry with an eid and a doi field. Note that the <span style="font-variant:small-caps;">doi</span>
    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).
  DOI: 10.1063/1.2172593
  language: en-US
...