Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Is density functional theory accurate for lytic polysaccharide
  monooxygenase enzymes?   The lytic polysaccharide monooxygenase (LPMO) enzymes boost polysaccharide
depolymerization through oxidative chemistry, which has fueled the hope for
more energy-efficient production of biofuel. We have recently proposed a
mechanism for the oxidation of the polysaccharide substrate (Hedeg{\aa}rd &
Ryde, Chem. Sci. 2018, 9, 3866). In this mechanism, complexes with superoxide,
oxyl, as well as hydroxyl (i.e. [CuO2]+, [CuO]+ and [CuOH]2+) cores were
involved. These complexes can have both singlet and triplet spin states, and
both spin-states may be important for how LPMOs function during catalytic
turnover. Previous calculations on LPMOs have exclusively been based on density
functional theory (DFT). However, different DFT functionals are known to
display large differences for spin-state splittings in transition-metal
complexes, and this has also been an issue for LPMOs. In this paper, we study
the accuracy of DFT for spin-state splittings in superoxide, oxyl, and hydroxyl
intermediates involved in LPMO turnover. As reference we employ
multiconfigurational perturbation theory (CASPT2).

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The categories of this paper are: cs
10
The categories of this paper are: q-bio
20
The categories of this paper are: acc-phys
14
The categories of this paper are: math-ph
25
The categories of this paper are: patt-sol
34
The categories of this paper are: chem-ph
16
The categories of this paper are: stat
15
The categories of this paper are: nucl-ex
12
The categories of this paper are: nucl-th
13
The categories of this paper are: quant-ph
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The categories of this paper are: astro-ph
19
The categories of this paper are: eess
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The categories of this paper are: math
30
The categories of this paper are: q-alg
33
The categories of this paper are: plasm-ph
8
The categories of this paper are: hep-ex