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  <doc>
    <id>5786</id>
    <completedYear/>
    <publishedYear/>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst/>
    <pageLast/>
    <pageNumber/>
    <edition>145</edition>
    <issue/>
    <volume>174103</volume>
    <type>reportzib</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>2016-03-16</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">On metastability and Markov state models for non-stationary molecular dynamics</title>
    <abstract language="eng">We utilize the theory of coherent sets to build Markov state models for non- equilibrium molecular dynamical systems. Unlike for systems in equilibrium, “meta- stable” sets in the non-equilibrium case may move as time evolves. We formalize this concept by relying on the theory of coherent sets, based on this we derive finite-time non-stationary Markov state models, and illustrate the concept and its main differences to equilibrium Markov state modeling on simple, one-dimensional examples.</abstract>
    <parentTitle language="eng">The Journal of Chemical Physics</parentTitle>
    <subTitle language="deu">2016 Editor's Choice of The Journal of Chemical Physics</subTitle>
    <identifier type="issn">1438-0064</identifier>
    <identifier type="urn">urn:nbn:de:0297-zib-57869</identifier>
    <identifier type="doi">10.1063/1.4966157</identifier>
    <enrichment key="PeerReviewed">yes</enrichment>
    <enrichment key="SourceTitle">Appeared in: The Journal of Chemical Physics 145 (2016)</enrichment>
    <author>Peter Koltai</author>
    <submitter>Erlinda Koernig</submitter>
    <author>Giovanni Ciccotti</author>
    <author>Christof Schütte</author>
    <series>
      <title>ZIB-Report</title>
      <number>16-11</number>
    </series>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>coherent set,</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Markov state model</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>non-equilibrium molecular dynamics</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>metastability</value>
    </subject>
    <collection role="msc" number="60J20">Applications of Markov chains and discrete-time Markov processes on general state spaces (social mobility, learning theory, industrial processes, etc.) [See also 90B30, 91D10, 91D35, 91E40]</collection>
    <collection role="msc" number="60J35">Transition functions, generators and resolvents [See also 47D03, 47D07]</collection>
    <collection role="msc" number="60J60">Diffusion processes [See also 58J65]</collection>
    <collection role="institutes" number="num">Numerical Mathematics</collection>
    <collection role="persons" number="schuette">Schütte, Christof</collection>
    <collection role="projects" number="MODAL-MedLab">MODAL-MedLab</collection>
    <collection role="projects" number="no-project">no-project</collection>
    <collection role="projects" number="MODAL-Gesamt">MODAL-Gesamt</collection>
    <file>https://opus4.kobv.de/opus4-zib/files/5786/ZIB_16-11_new.pdf</file>
  </doc>
</export-example>
