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@ARTICLE{Dammann:623689,
      author       = {Dammann, Lars and Kohns, Richard and Huber, Patrick and
                      Meißner, Robert H.},
      title        = {{M}aximum {E}ntropy-{M}ediated {L}iquid-to-{S}olid
                      {N}ucleation and {T}ransition},
      journal      = {Journal of chemical theory and computation},
      volume       = {21},
      number       = {4},
      issn         = {1549-9618},
      address      = {Washington, DC},
      publisher    = {[Verlag nicht ermittelbar]},
      reportid     = {PUBDB-2025-00736},
      pages        = {1997 – 2011},
      year         = {2025},
      abstract     = {Molecular dynamics (MD) simulations are a powerful tool for
                      studying matter at the atomic scale. However, to simulate
                      solids, an initial atomic structure is crucial for the
                      successful execution of MD simulations but can be difficult
                      to prepare due to insufficient atomistic information. At the
                      same time, wide-angle X-ray scattering (WAXS) measurements
                      can determine the radial distribution function (RDF) of
                      atomic structures. However, the interpretation of RDFs is
                      often challenging. Here, we present an algorithm that can
                      bias MD simulations with RDFs by combining the information
                      on the MD atomic interaction potential and the RDF under the
                      principle of maximum relative entropy. We show that this
                      algorithm can be used to adjust the RDF of one liquid model,
                      e.g., the TIP3P water model, to reproduce the RDF and
                      improve the angular distribution function (ADF) of another
                      model, such as the TIP4P/2005 water model. In addition, we
                      demonstrate that the algorithm can initiate crystallization
                      in liquid systems, leading to both stable and metastable
                      crystalline states defined by the RDF, e.g., crystallization
                      of water to ice and liquid TiO2 to rutile or anatase.
                      Finally, we discuss how this method can be useful for
                      improving interaction models, studying crystallization
                      processes, interpreting measured RDFs, or training
                      machine-learned potentials.},
      cin          = {CIMMS},
      ddc          = {610},
      cid          = {I:(DE-H253)CIMMS-20211022},
      pnm          = {632 - Materials – Quantum, Complex and Functional
                      Materials (POF4-632) / HIDSS-0002 - DASHH: Data Science in
                      Hamburg - Helmholtz Graduate School for the Structure of
                      Matter $(2019_IVF-HIDSS-0002)$ / GRK 2462 - GRK 2462:
                      Prozesse in natürlichen und technischen
                      Partikel-Fluid-Systemen (PintPFS) (390794421) / DFG project
                      G:(GEPRIS)192346071 - SFB 986: Maßgeschneiderte
                      Multiskalige Materialsysteme - M3 (192346071)},
      pid          = {G:(DE-HGF)POF4-632 / $G:(DE-HGF)2019_IVF-HIDSS-0002$ /
                      G:(GEPRIS)390794421 / G:(GEPRIS)192346071},
      experiment   = {EXP:(DE-MLZ)NOSPEC-20140101},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {39937968},
      UT           = {WOS:001419568600001},
      doi          = {10.1021/acs.jctc.4c01621},
      url          = {https://bib-pubdb1.desy.de/record/623689},
}