{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,4]],"date-time":"2026-10-04T23:00:14Z","timestamp":1791154814692,"version":"4.1.0"},"reference-count":55,"publisher":"AIP Publishing","issue":"5","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2012,8,7]]},"abstract":"<jats:p>The effects of electronic polarization on the adsorption of water in the MIL-53(Cr) metal-organic framework are investigated using molecular dynamics simulations. For this purpose a fully polarizable force field for MIL-53(Cr) was developed which is compatible with the ab initio-based TTM3-F water model. The analysis of the spatial distributions of the water molecules within the MIL-53(Cr) nanopores calculated as a function of loading indicates that polarization effects play an important role in the formation of hydrogen bonds between the water molecules and the hydroxyl groups of the framework. As a result, large qualitative differences are found between the radial distribution functions calculated with non-polarizable and polarizable force fields. The present analysis suggests that polarization effects can significantly impact molecular adsorption in metal-organic frameworks under hydrated conditions.<\/jats:p>","DOI":"10.1063\/1.4739254","type":"journal-article","created":{"date-parts":[[2012,8,2]],"date-time":"2012-08-02T01:02:32Z","timestamp":1343869352000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":51,"title":["The effects of electronic polarization on water adsorption in metal-organic frameworks: H2O in MIL-53(Cr)"],"prefix":"10.1063","volume":"137","author":[{"given":"Jordi","family":"Cirera","sequence":"first","affiliation":[{"name":"University of California Department of Chemistry and Biochemistry, , San Diego, 9500 Gilman Drive, La Jolla, California 92093, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jeffrey C.","family":"Sung","sequence":"additional","affiliation":[{"name":"University of California Department of Chemistry and Biochemistry, , San Diego, 9500 Gilman Drive, La Jolla, California 92093, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Porter B.","family":"Howland","sequence":"additional","affiliation":[{"name":"University of California Department of Chemistry and Biochemistry, , San Diego, 9500 Gilman Drive, La Jolla, California 92093, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Francesco","family":"Paesani","sequence":"additional","affiliation":[{"name":"University of California Department of Chemistry and Biochemistry, , San Diego, 9500 Gilman Drive, La Jolla, California 92093, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2012,8,1]]},"reference":[{"key":"2023071922313133600_c1","doi-asserted-by":"publisher","first-page":"8884","DOI":"10.1021\/jp067460k","volume":"111","year":"2007","journal-title":"J. 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