{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,26]],"date-time":"2025-10-26T20:56:52Z","timestamp":1761512212079,"version":"build-2065373602"},"reference-count":57,"publisher":"Wiley","issue":"20","license":[{"start":{"date-parts":[[2006,3,10]],"date-time":"2006-03-10T00:00:00Z","timestamp":1141948800000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Chemistry A European J"],"published-print":{"date-parts":[[2006,7,5]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>Classical molecular dynamics simulations were used to study <jats:italic>p<\/jats:italic>\u2010<jats:italic>tert<\/jats:italic>\u2010butylcalix[4]arene inclusion compounds with xenon, nitrogen, hydrogen, methane, and sulfur dioxide guest molecules. The calixarene units were taken to be rigid and the intermolecular molecular interactions were modeled as a sum of the van der Waals interactions with parameters from the AMBER force field and electrostatic interactions. Simulations of the high\u2010density \u03b1 phase and low\u2010density \u03b2<jats:sub>0<\/jats:sub> phase of <jats:italic>p<\/jats:italic>\u2010<jats:italic>tert<\/jats:italic>\u2010butylcalix[4]arene were used to test the force field. The predicted densities of the two phases were found to agree with experimental measurements at 173 K to within 5\u2009%. Simulations were performed with guests placed inside the calixarene cages of the \u03b2<jats:sub>0<\/jats:sub> phase. Guest\u2013host ratios of 1:1 to 1:4 were considered. Changes in the unit\u2010cell volume and density of the phases with the addition of guest molecules and the inclusion energies for the guests were determined. Finally, the dynamics of the guest motion inside the cages were characterized by determining the root\u2010mean\u2010square displacements and velocity autocorrelation functions of the xenon and nitrogen guests.<\/jats:p>","DOI":"10.1002\/chem.200501317","type":"journal-article","created":{"date-parts":[[2006,3,10]],"date-time":"2006-03-10T06:48:04Z","timestamp":1141973284000},"page":"5231-5237","source":"Crossref","is-referenced-by-count":23,"title":["Molecular Dynamics Simulations of <i>p<\/i>\u2010<i>tert<\/i>\u2010Butylcalix[4]arene with Small Guest Molecules"],"prefix":"10.1002","volume":"12","author":[{"given":"Saman","family":"Alavi","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Nicholas A.","family":"Afagh","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"John A.","family":"Ripmeester","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Donald L.","family":"Thompson","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2006,6,28]]},"reference":[{"key":"e_1_2_6_1_2","doi-asserted-by":"publisher","DOI":"10.1039\/b301739g"},{"key":"e_1_2_6_2_2","doi-asserted-by":"publisher","DOI":"10.1126\/science.1077591"},{"key":"e_1_2_6_3_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja0351701"},{"key":"e_1_2_6_4_2","doi-asserted-by":"publisher","DOI":"10.1002\/ange.200353559"},{"key":"e_1_2_6_4_3","doi-asserted-by":"publisher","DOI":"10.1002\/anie.200353559"},{"key":"e_1_2_6_5_2","doi-asserted-by":"publisher","DOI":"10.1039\/c39790001005"},{"key":"e_1_2_6_6_2","unstructured":"\u00a0"},{"key":"e_1_2_6_7_2","doi-asserted-by":"publisher","DOI":"10.1007\/BF01053423"},{"volume-title":"Calixarenes 2001","year":"2001","author":"Brouwer E. 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