Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Solvation free-energy pressure corrections in the Three Dimensional
  Reference Interaction Site Model   Solvation free energies are efficiently predicted by molecular density
functionnal theory (MDFT) if one corrects the overpressure introduced by the
usual homogeneous reference fluid approximation. Sergiievskyi et al.
[Sergiievskyi et al., JPCL, 2014, 5, 1935-1942] recently derived the rigorous
compensation of this excess of pressure (PC) and proposed an empirical "ideal
gas" supplementary correction (PC+) that further enhances the calculated
solvation free energies. In a recent paper [Misin et al, JCP, 2015, 142,
091105], those corrections were applied to solvation free energy calculations
using the three-dimensional reference interaction site model (3D-RISM). As for
classical DFT, PC and PC+ corrections improve greatly the predictions of
3D-RISM, but PC+ is described as decreasing the accuracy. In this article, we
first derive rigorously the PC and PC+ corrections for 3D-RISM. We show the
reported discrepancy is then taken off by introducing the correct expression of
the pressure in 3D-RISM. This provides a consistent way to correct the
solvation free-energies calculated by 3D-RISM method.

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The categories of this paper are: dg-ga
8
The categories of this paper are: hep-ex
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The categories of this paper are: hep-lat
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The categories of this paper are: q-fin
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The categories of this paper are: plasm-ph
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The categories of this paper are: chem-ph
28
The categories of this paper are: alg-geom
13
The categories of this paper are: quant-ph
26
The categories of this paper are: bayes-an
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The categories of this paper are: hep-th
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The categories of this paper are: chao-dyn
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The categories of this paper are: stat
0
The categories of this paper are: hep-ph
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The categories of this paper are: supr-con
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The categories of this paper are: acc-phys
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The categories of this paper are: patt-sol