Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Molecular Density Functional Theory of Water   Three dimensional implementations of liquid state theories offer an efficient
alternative to computer simulations for the atomic-level description of aqueous
solutions in complex environments. In this context, we present a (classical)
molecular density functional theory (MDFT) of water that is derived from first
principles and is based on two classical density fields, a scalar one, the
particle density, and a vectorial one, the multipolar polarization density. Its
implementation requires as input the partial charge distribution of a water
molecule and three measurable bulk properties, namely the structure factor and
the k-dependent longitudinal and transverse dielectric constants. It has to be
complemented by a solute-solvent three-body term that reinforces tetrahedral
order at short range. The approach is shown to provide the correct
three-dimensional microscopic solvation profile around various molecular
solutes, possibly possessing H-bonding sites, at a computer cost two-three
orders of magnitude lower than with explicit simulations.

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The categories of this paper are: alg-geom
21
The categories of this paper are: adap-org
2
The categories of this paper are: math
27
The categories of this paper are: comp-gas
1
The categories of this paper are: cs
14
The categories of this paper are: math-ph
31
The categories of this paper are: ao-sci
9
The categories of this paper are: nlin
18
The categories of this paper are: econ
11
The categories of this paper are: hep-lat
17
The categories of this paper are: q-fin
15
The categories of this paper are: nucl-ex
23
The categories of this paper are: solv-int
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The categories of this paper are: acc-phys
8
The categories of this paper are: hep-ex
29
The categories of this paper are: funct-an