Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Super-exchange mechanism and quantum many body excitations in the
  archetypal hemocyanin/tyrosinase di-Cu oxo-bridge   We perform first-principles quantum mechanical studies of dioxygen ligand
binding to the hemocyanin protein. Electronic correlation effects in the
functional site of hemocyanin are investigated using a state-of-the-art
approach, treating the localised copper 3\emph{d} electrons with cluster
dynamical mean field theory (DMFT) for the first time. This approach has
enabled us to account for dynamical and multi-reference quantum mechanics,
capturing valence and spin fluctuations of the 3\emph{d} electrons. Our
approach explains the stabilisation of the experimentally observed di-Cu
singlet for the butterflied Cu$_2$O$_2$ core, with localised charge and
incoherent scattering processes across the oxo-bridge that prevent long-lived
charge excitations, suggesting that the magnetic structure of hemocyanin is
largely influenced by the many-body corrections. Our computational model is
supported by agreement with experimental optical absorption data, and provides
a revised understanding of the bonding of the peroxide to the di-Cu system
\emph{in vivo}.

10
The categories of this paper are: q-bio
14
The categories of this paper are: math-ph
21
The categories of this paper are: adap-org
8
The categories of this paper are: hep-ex
33
The categories of this paper are: plasm-ph
7
The categories of this paper are: hep-th
12
The categories of this paper are: nucl-th
19
The categories of this paper are: eess
18
The categories of this paper are: econ
5
The categories of this paper are: gr-qc
27
The categories of this paper are: comp-gas
13
The categories of this paper are: quant-ph
22
The categories of this paper are: chao-dyn
9
The categories of this paper are: nlin
24
The categories of this paper are: dg-ga
35
The categories of this paper are: mtrl-th