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Molecular Dynamics with Chemical Accuracy─Alkane Adsorption in Acidic Zeolites
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Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/(sici)1096-987x(199703)18:4<463::aid-jcc2>3.0.co;2-ropenalex-snapshot
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inferredcites →https://doi.org/10.1002/(sici)1521-3773(19990712)38:13/14<1894::aid-anie1894>3.0.co;2-hopenalex-snapshot
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inferredcites →https://doi.org/10.1002/anie.200702628openalex-snapshot
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inferredcites →https://doi.org/10.1002/anie.201601534openalex-snapshot
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inferredcites →https://doi.org/10.1002/wcms.1327openalex-snapshot
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inferredcites →https://doi.org/10.1006/jcat.1995.1304openalex-snapshot
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inferredcites →https://doi.org/10.1016/j.apcata.2007.09.018openalex-snapshot
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inferredcites →https://doi.org/10.1016/j.catcom.2014.04.005openalex-snapshot
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inferredcites →https://doi.org/10.1016/j.cplett.2004.02.056openalex-snapshot
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inferredcites →https://doi.org/10.1016/j.jcat.2006.08.022openalex-snapshot
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inferredcites →https://doi.org/10.1016/j.jcat.2011.01.022openalex-snapshot
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inferredcites →https://doi.org/10.1016/j.micromeso.2012.04.052openalex-snapshot
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inferredcites →https://doi.org/10.1016/s0009-2614(98)00862-8openalex-snapshot
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inferredcites →https://doi.org/10.1021/jp972328topenalex-snapshot
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inferredcites →https://doi.org/10.1038/s41586-020-03072-zopenalex-snapshot
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inferredcites →https://doi.org/10.1039/b608262aopenalex-snapshot
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inferredcites →https://doi.org/10.1039/c0cp01261kopenalex-snapshot
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inferredcites →https://doi.org/10.1039/c4cs00146jopenalex-snapshot
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inferredcites →https://doi.org/10.1039/d0cp00394hopenalex-snapshot
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inferredcites →https://doi.org/10.1039/d0cp00502aopenalex-snapshot
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inferredcites →https://doi.org/10.1063/1.1740409openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.1747391openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.3382344openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.447334openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.456153openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.464303openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.4754130openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.481296openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.4923086openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.4926879openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.4945444openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.5123425openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.556018openalex-snapshot
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inferredcites →https://doi.org/10.1080/00268977000101561openalex-snapshot
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inferredcites →https://doi.org/10.1098/rspa.1971.0050openalex-snapshot
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inferredcites →https://doi.org/10.1103/physreva.31.1695openalex-snapshot
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inferredcites →https://doi.org/10.1103/physrevb.54.11169openalex-snapshot
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inferredcites →https://doi.org/10.1103/physrevb.59.1758openalex-snapshot
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inferredcites →https://doi.org/10.1103/physrevlett.121.195701openalex-snapshot
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inferredcites →https://doi.org/10.1351/pac-rec-10-01-02openalex-snapshot
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What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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inferred← citeshttps://doi.org/10.1515/revce-2024-0027openalex-snapshot
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