Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Assessing the persistence of chalcogen bonds in solution with neural
  network potentials   Non-covalent bonding patterns are commonly harvested as a design principle in
the field of catalysis, supramolecular chemistry and functional materials to
name a few. Yet, their computational description generally neglects finite
temperature and environment effects, which promote competing interactions and
alter their static gas-phase properties. Recently, neural network potentials
(NNPs) trained on Density Functional Theory (DFT) data have become increasingly
popular to simulate molecular phenomena in condensed phase with an accuracy
comparable to ab initio methods. To date, most applications have centered on
solid-state materials or fairly simple molecules made of a limited number of
elements. Herein, we focus on the persistence and strength of chalcogen bonds
involving a benzotelluradiazole in condensed phase. While the
tellurium-containing heteroaromatic molecules are known to exhibit pronounced
interactions with anions and lone pairs of different atoms, the relevance of
competing intermolecular interactions, notably with the solvent, is complicated
to monitor experimentally but also challenging to model at an accurate
electronic structure level. Here, we train direct and baselined NNPs to
reproduce hybrid DFT energies and forces in order to identify what are the most
prevalent non-covalent interactions occurring in a solute-Cl$^-$-THF mixture.
The simulations in explicit solvent highlight the clear competition with
chalcogen bonds formed with the solvent and the short-range directionality of
the interaction with direct consequences for the molecular properties in the
solution. The comparison with other potentials (e.g., AMOEBA, direct NNP and
continuum solvent model) also demonstrates that baselined NNPs offer a reliable
picture of the non-covalent interaction interplay occurring in solution.

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The categories of this paper are: dg-ga
33
The categories of this paper are: plasm-ph
8
The categories of this paper are: hep-ex
9
The categories of this paper are: nlin
2
The categories of this paper are: math
37
The categories of this paper are: supr-con
35
The categories of this paper are: mtrl-th
30
The categories of this paper are: q-alg
28
The categories of this paper are: alg-geom
23
The categories of this paper are: solv-int
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The categories of this paper are: acc-phys
26
The categories of this paper are: bayes-an
12
The categories of this paper are: nucl-th
32
The categories of this paper are: atom-ph
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The categories of this paper are: comp-gas
29
The categories of this paper are: funct-an