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typeable/pandoc/test/command/biblatex-kastenholz.md
126 lines 5.6 kB history raw
1```
2% pandoc -f biblatex -t markdown -s
3@comment{
5Adapted from biblatex-example.bib
8Formatted with pandoc and chicago-author-date.csl, 2013-10-23:
10(Kastenholz and Hünenberger 2006)
12Kastenholz, M. A., and Philippe H. Hünenberger. 2006. “Computation of
13Methodologyindependent Ionic Solvation Free Energies from Molecular
14Simulations: I. the Electrostatic Potential in Molecular Liquids.”
15*J. Chem. Phys.* 124.
16doi:[10.1063/1.2172593](https://doi.org/10.1063/1.2172593 "10.1063/1.2172593").
19Formatted with pandoc and apa.csl, 2013-10-23:
21(Kastenholz & Hünenberger, 2006)
23Kastenholz, M. A., & Hünenberger, P. H. (2006). Computation of
24methodologyindependent ionic solvation free energies from molecular
25simulations: I. the electrostatic potential in molecular liquids.
26*J. Chem. Phys.*, *124*.
27doi:[10.1063/1.2172593](https://doi.org/10.1063/1.2172593 "10.1063/1.2172593")
30NOTES:
32- biblio2xaml
33 - fix conversion of "\hyphen”
34 - the string "doi:" should not appear as part of the content of the "doi" field
38@string{ jchph = {J.~Chem. Phys.} }
40@Article{kastenholz,
41 author = {Kastenholz, M. A. and H{\"u}nenberger, Philippe H.},
42 title = {Computation of methodology\hyphen independent ionic solvation
43 free energies from molecular simulations},
44 journaltitle = jchph,
45 date = 2006,
46 subtitle = {I. {The} electrostatic potential in molecular liquids},
47 volume = 124,
48 eid = 124106,
49 doi = {10.1063/1.2172593},
50 hyphenation = {american},
51 indextitle = {Computation of ionic solvation free energies},
52 annotation = {An article entry with an eid and a
53 doi field. Note that the \textsc{doi} is transformed
54 into a clickable link if hyperref support has been
55 enabled},
56 abstract = {The computation of ionic solvation free energies from
57 atomistic simulations is a surprisingly difficult problem that
58 has found no satisfactory solution for more than 15 years. The
59 reason is that the charging free energies evaluated from such
60 simulations are affected by very large errors. One of these is
61 related to the choice of a specific convention for summing up
62 the contributions of solvent charges to the electrostatic
63 potential in the ionic cavity, namely, on the basis of point
64 charges within entire solvent molecules (M scheme) or on the
65 basis of individual point charges (P scheme). The use of an
66 inappropriate convention may lead to a charge-independent
67 offset in the calculated potential, which depends on the
68 details of the summation scheme, on the quadrupole-moment
69 trace of the solvent molecule, and on the approximate form
70 used to represent electrostatic interactions in the
71 system. However, whether the M or P scheme (if any) represents
72 the appropriate convention is still a matter of on-going
73 debate. The goal of the present article is to settle this
74 long-standing controversy by carefully analyzing (both
75 analytically and numerically) the properties of the
76 electrostatic potential in molecular liquids (and inside
77 cavities within them).},
80^D
81---
82nocite: "[@*]"
83references:
84- abstract: The computation of ionic solvation free energies from
85 atomistic simulations is a surprisingly difficult problem that has
86 found no satisfactory solution for more than 15 years. The reason is
87 that the charging free energies evaluated from such simulations are
88 affected by very large errors. One of these is related to the choice
89 of a specific convention for summing up the contributions of solvent
90 charges to the electrostatic potential in the ionic cavity, namely,
91 on the basis of point charges within entire solvent molecules (M
92 scheme) or on the basis of individual point charges (P scheme). The
93 use of an inappropriate convention may lead to a charge-independent
94 offset in the calculated potential, which depends on the details of
95 the summation scheme, on the quadrupole-moment trace of the solvent
96 molecule, and on the approximate form used to represent
97 electrostatic interactions in the system. However, whether the M or
98 P scheme (if any) represents the appropriate convention is still a
99 matter of on-going debate. The goal of the present article is to
100 settle this long-standing controversy by carefully analyzing (both
101 analytically and numerically) the properties of the electrostatic
102 potential in molecular liquids (and inside cavities within them).
103 annote: An article entry with an eid and a doi field. Note that the
104 [doi]{.smallcaps} is transformed into a clickable link if hyperref
105 support has been enabled
106 author:
107 - family: Kastenholz
108 given: M. A.
109 - family: Hünenberger
110 given: Philippe H.
111 container-title: J. Chem. Phys.
112 doi: 10.1063/1.2172593
113 id: kastenholz
114 issued: 2006
115 language: en-US
116 title: "Computation of methodology-independent ionic solvation free
117 energies from molecular simulations: I. The electrostatic potential
118 in molecular liquids"
119 title-short: Computation of methodology-independent ionic solvation
120 free energies from molecular simulations
121 type: article-journal
122 volume: 124
123---
126```