{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,10]],"date-time":"2026-03-10T18:23:49Z","timestamp":1773167029216,"version":"3.50.1"},"reference-count":24,"publisher":"Wiley","issue":"9","license":[{"start":{"date-parts":[[2004,9,7]],"date-time":"2004-09-07T00:00:00Z","timestamp":1094515200000},"content-version":"vor","delay-in-days":4024,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[1993,9]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>New combining rules are proposed for the well depth, \u03f5, and interaction distance, \u03c3, describing nonbonded interatomic forces for rare gas pair interactions. Concepts underlying current combining rules applied in simulations of macromolecular and polymer systems are shown to be incompatible with experimental data on the rare gases. The current combining rules are compared with the new results using the experimental data. Mathematical properties of combining rules are considered, and it is shown how to reduce combining rule formulas from a two\u2010parameter to a single\u2010parameter problem. It is also shown how to graphically analyze combining rules against experimental data. We demonstrate using this analysis technique that the rare gas potentials do not obey a single combining rule for the \u03f5 parameter but do follow a single combining rule for the \u03c3 parameter. Finally, we demonstrate that a combining rule using both \u03f5 and \u03c9 can be used to predict the \u03f5 parameters for the mixed rare gas pairs. \u00a9 John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540140909","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T00:54:30Z","timestamp":1104627270000},"page":"1077-1084","source":"Crossref","is-referenced-by-count":366,"title":["New combining rules for rare gas van der waals parameters"],"prefix":"10.1002","volume":"14","author":[{"given":"Marvin","family":"Waldman","sequence":"first","affiliation":[]},{"given":"A.T.","family":"Hagler","sequence":"additional","affiliation":[]}],"member":"311","published-online":{"date-parts":[[2004,9,7]]},"reference":[{"key":"e_1_2_1_2_2","doi-asserted-by":"crossref","unstructured":"A.T.Hagler The Peptides Ed. S. Udenfriend and J. 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