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@ARTICLE{Bak:150525,
      author       = {Bakó, Imre and Bencsura, Ákos and Hermannson, Kersti and
                      Bálint, Szabolcs and Grósz, Tamás and Chihaia, Viorel and
                      Oláh, Julianna},
      title        = {{H}ydrogen bond network topology in liquid water and
                      methanol: a graph theory approach},
      journal      = {Physical chemistry, chemical physics},
      volume       = {15},
      number       = {36},
      issn         = {1463-9084},
      address      = {Cambridge},
      publisher    = {RSC Publ.},
      reportid     = {FZJ-2014-00579},
      pages        = {15163 - 15171},
      year         = {2013},
      abstract     = {Networks are increasingly recognized as important building
                      blocks of various systems in nature and society. Water is
                      known to possess an extended hydrogen bond network, in which
                      the individual bonds are broken in the sub-picosecond range
                      and still the network structure remains intact. We
                      investigated and compared the topological properties of
                      liquid water and methanol at various temperatures using
                      concepts derived within the framework of graph and network
                      theory (neighbour number and cycle size distribution, the
                      distribution of local cyclic and local bonding coefficients,
                      Laplacian spectra of the network, inverse participation
                      ratio distribution of the eigenvalues and average
                      localization distribution of a node) and compared them to
                      small world and Erdos–Re + ́nyi random networks. Various
                      characteristic properties (e.g. the local cyclic and bonding
                      coefficients) of the network in liquid water could be repro-
                      duced by small world and/or Erdos–Re + ́nyi networks, but
                      the ring size distribution of water is unique and none of
                      the studied graph models could describe it. Using the
                      inverse participation ratio of the Laplacian eigenvectors we
                      characterized the network inhomogeneities found in water and
                      showed that similar phenomena can be observed in Erdos–Re
                      + ́nyi and small world graphs. We demonstrated that the
                      topological properties of the hydrogen bond network found in
                      liquid water systematically change with the temperature and
                      that increasing temperature leads to a broader ring size
                      distribution. We applied the studied topological indices to
                      the network of water molecules with four hydrogen bonds, and
                      showed that at low temperature (250 K) these molecules form
                      a percolated or nearly-percolated net- work, while at
                      ambient or high temperatures only small clusters of
                      four-hydrogen bonded water molecules exist.},
      cin          = {JSC},
      ddc          = {540},
      cid          = {I:(DE-Juel1)JSC-20090406},
      pnm          = {411 - Computational Science and Mathematical Methods
                      (POF2-411)},
      pid          = {G:(DE-HGF)POF2-411},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000323520600037},
      pubmed       = {pmid:23925551},
      doi          = {10.1039/c3cp52271g},
      url          = {https://juser.fz-juelich.de/record/150525},
}