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Implementing reactivity in molecular dynamics simulations with harmonic force fields.

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Title: Implementing reactivity in molecular dynamics simulations with harmonic force fields.
Authors: Winetrout JJ; Department of Chemical and Biological Engineering, University of Colorado at Boulder, Boulder, CO, USA.; Materials Science and Engineering Program, University of Colorado at Boulder, Boulder, CO, USA., Kanhaiya K; Department of Chemical and Biological Engineering, University of Colorado at Boulder, Boulder, CO, USA.; Materials Science and Engineering Program, University of Colorado at Boulder, Boulder, CO, USA.; Insitute of Physics, Ruhr University Bochum, Universitätstrasse 150, Bochum, Germany., Kemppainen J; Department of Mechanical Engineering - Engineering Mechanics, Michigan Technological University, Houghton, MI, USA., In 't Veld PJ; BASF SE, Molecular Modeling & Drug Discovery, Ludwigshafen, Germany., Sachdeva G; Department of Physics, Michigan Technological University, Houghton, MI, USA., Pandey R; Department of Physics, Michigan Technological University, Houghton, MI, USA., Damirchi B; Department of Mechanical Engineering, Pennsylvania State University, University Park, PA, USA., van Duin A; Department of Mechanical Engineering, Pennsylvania State University, University Park, PA, USA., Odegard GM; Department of Mechanical Engineering - Engineering Mechanics, Michigan Technological University, Houghton, MI, USA., Heinz H; Department of Chemical and Biological Engineering, University of Colorado at Boulder, Boulder, CO, USA. hendrik.heinz@colorado.edu.; Materials Science and Engineering Program, University of Colorado at Boulder, Boulder, CO, USA. hendrik.heinz@colorado.edu.
Source: Nature communications [Nat Commun] 2024 Sep 11; Vol. 15 (1), pp. 7945. Date of Electronic Publication: 2024 Sep 11.
Publication Type: Journal Article
Journal Info: Publisher: Nature Pub. Group Country of Publication: England NLM ID: 101528555 Publication Model: Electronic Cited Medium: Internet ISSN: 2041-1723 (Electronic) Linking ISSN: 20411723 NLM ISO Abbreviation: Nat Commun Subsets: MEDLINE; PubMed not MEDLINE
Database: MEDLINE Ultimate
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  Data: <searchLink fieldCode="AU" term="%22Winetrout+JJ%22">Winetrout JJ</searchLink>; Department of Chemical and Biological Engineering, University of Colorado at Boulder, Boulder, CO, USA.; Materials Science and Engineering Program, University of Colorado at Boulder, Boulder, CO, USA.<br /><searchLink fieldCode="AU" term="%22Kanhaiya+K%22">Kanhaiya K</searchLink>; Department of Chemical and Biological Engineering, University of Colorado at Boulder, Boulder, CO, USA.; Materials Science and Engineering Program, University of Colorado at Boulder, Boulder, CO, USA.; Insitute of Physics, Ruhr University Bochum, Universitätstrasse 150, Bochum, Germany.<br /><searchLink fieldCode="AU" term="%22Kemppainen+J%22">Kemppainen J</searchLink>; Department of Mechanical Engineering - Engineering Mechanics, Michigan Technological University, Houghton, MI, USA.<br /><searchLink fieldCode="AU" term="%22In+'t+Veld+PJ%22">In 't Veld PJ</searchLink>; BASF SE, Molecular Modeling & Drug Discovery, Ludwigshafen, Germany.<br /><searchLink fieldCode="AU" term="%22Sachdeva+G%22">Sachdeva G</searchLink>; Department of Physics, Michigan Technological University, Houghton, MI, USA.<br /><searchLink fieldCode="AU" term="%22Pandey+R%22">Pandey R</searchLink>; Department of Physics, Michigan Technological University, Houghton, MI, USA.<br /><searchLink fieldCode="AU" term="%22Damirchi+B%22">Damirchi B</searchLink>; Department of Mechanical Engineering, Pennsylvania State University, University Park, PA, USA.<br /><searchLink fieldCode="AU" term="%22van+Duin+A%22">van Duin A</searchLink>; Department of Mechanical Engineering, Pennsylvania State University, University Park, PA, USA.<br /><searchLink fieldCode="AU" term="%22Odegard+GM%22">Odegard GM</searchLink>; Department of Mechanical Engineering - Engineering Mechanics, Michigan Technological University, Houghton, MI, USA.<br /><searchLink fieldCode="AU" term="%22Heinz+H%22">Heinz H</searchLink>; Department of Chemical and Biological Engineering, University of Colorado at Boulder, Boulder, CO, USA. hendrik.heinz@colorado.edu.; Materials Science and Engineering Program, University of Colorado at Boulder, Boulder, CO, USA. hendrik.heinz@colorado.edu.
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  Data: <searchLink fieldCode="JN" term="%22101528555%22">Nature communications</searchLink> [Nat Commun] 2024 Sep 11; Vol. 15 (1), pp. 7945. <i>Date of Electronic Publication: </i>2024 Sep 11.
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