diff options
Diffstat (limited to 'test/command/biblatex-kastenholz.md')
-rw-r--r-- | test/command/biblatex-kastenholz.md | 126 |
1 files changed, 126 insertions, 0 deletions
diff --git a/test/command/biblatex-kastenholz.md b/test/command/biblatex-kastenholz.md new file mode 100644 index 000000000..bd3c1463c --- /dev/null +++ b/test/command/biblatex-kastenholz.md @@ -0,0 +1,126 @@ +``` +% 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 +--- + + +``` |