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Density Functional and Semiempirical Molecular Orbital Methods Including Dispersion Corrections for the Accurate Description of Noncovalent Interactions Involving Sulfur-Containing Molecules
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Outgoing claims: the papers this work cites, builds on, or argues with.
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inferredcites →https://doi.org/10.1006/bioo.1997.1064openalex-snapshot
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inferredcites →https://doi.org/10.1111/j.1399-3011.1978.tb02841.xopenalex-snapshot
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inferredcites →https://doi.org/10.1111/j.1399-3011.1980.tb02566.xopenalex-snapshot
PREDICTOR FOR SULFUR‐AROMATIC INTERACTIONS IN GLOBULAR PROTEINS
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inferred← citeshttps://doi.org/10.1002/9780470399545.ch1openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/ange.201007560openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/ange.201708485openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/anie.201007560openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/anie.201708485openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.23933openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.24725openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/qua.22928openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00894-014-2426-yopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/cr1000173openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ct800246vopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/jacs.8b07617openalex-snapshot
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inferred← citeshttps://doi.org/10.1038/aps.2013.85openalex-snapshot
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inferred← citeshttps://doi.org/10.1039/bk9781782621737-00410openalex-snapshot
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inferred← citeshttps://doi.org/10.1039/c004189kopenalex-snapshot
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inferred← citeshttps://doi.org/10.1039/c1pc90005fopenalex-snapshot
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inferred← citeshttps://doi.org/10.1039/d0ma00458hopenalex-snapshot
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inferred← citeshttps://doi.org/10.1063/1.3173809openalex-snapshot
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inferred← citeshttps://doi.org/10.1063/1.3369628openalex-snapshot
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inferred← citeshttps://doi.org/10.1080/00268976.2012.695811openalex-snapshot
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inferred← citeshttps://doi.org/10.1080/00268976.2015.1039619openalex-snapshot
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inferred← citeshttps://doi.org/10.1098/rspa.2008.0398openalex-snapshot
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inferred← citeshttps://doi.org/10.1135/cccc20081261openalex-snapshot
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inferred← citeshttps://doi.org/10.1255/ejms.1119openalex-snapshot
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inferred← citeshttps://doi.org/10.1557/jmr.2009.0230openalex-snapshot
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inferred← citeshttps://doi.org/10.3390/biom15020218openalex-snapshot
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inferred← citeshttps://doi.org/10.3390/molecules28062841openalex-snapshot
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inferred← citeshttps://doi.org/10.3998/ark.5550190.p009.141openalex-snapshot
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