Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Systematic Microsolvation Approach with a Cluster-Continuum Scheme and
  Conformational Sampling   Solvation is a notoriously difficult and nagging problem for the rigorous
theoretical description of chemistry in the liquid phase. Successes and
failures of various approaches ranging from implicit solvation modeling through
dielectric continuum embedding and microsolvated quantum chemical modeling to
explicit molecular dynamics highlight this situation. Here, we focus on quantum
chemical microsolvation and discuss an explicit conformational sampling ansatz
to make this approach systematic. For this purpose, we introduce an algorithm
for the rolling and automated microsolvation of solutes. Our protocol takes
conformational sampling and rearrangements in the solvent shell into account.
Its reliability is assessed by monitoring the evolution of the spread and
average of the observables of interest.

27
The categories of this paper are: comp-gas
37
The categories of this paper are: supr-con
16
The categories of this paper are: stat
30
The categories of this paper are: q-alg
35
The categories of this paper are: mtrl-th
15
The categories of this paper are: nucl-ex
6
The categories of this paper are: astro-ph
8
The categories of this paper are: hep-ex
29
The categories of this paper are: funct-an
13
The categories of this paper are: quant-ph
31
The categories of this paper are: ao-sci
33
The categories of this paper are: plasm-ph
22
The categories of this paper are: chao-dyn
28
The categories of this paper are: alg-geom
14
The categories of this paper are: math-ph
21
The categories of this paper are: adap-org