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. |
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| 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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| ISSN: | 2041-1723 |
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| DOI: | 10.1038/s41467-024-50793-0 |
