{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,7]],"date-time":"2026-02-07T02:25:19Z","timestamp":1770431119638,"version":"3.49.0"},"reference-count":43,"publisher":"Wiley","issue":"2","license":[{"start":{"date-parts":[[2004,9,7]],"date-time":"2004-09-07T00:00:00Z","timestamp":1094515200000},"content-version":"vor","delay-in-days":4236,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[1993,2]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>Intermolecular potential functions have been developed for use in computer simulations of substituted benzenes. Previously reported optimized potentials for liquid simulations (OPLS) for benzene and organic functional groups were merged and tested by computing free energies of hydration for toluene, <jats:italic>p<\/jats:italic>\u2010xylene, phenol, anisole, benzonitrile, <jats:italic>p<\/jats:italic>\u2010cresol, hydroquinone, and <jats:italic>p<\/jats:italic>\u2010dicyanobenzene. The calculations featured Monte Carlo simulations at 25\u00b0C and 1 atm with statistical perturbation theory. The average difference between the computed results and experimental data for the absolute free energies of hydration is 0.5 kcal\/mol. The AM1\u2010SM2 method is also found to perform well in predicting the free energies of hydration for the substituted benzenes. In addition, the Monte Carlo simulations provided details on the hydration of the substituted benzenes, in particular for the solute\u2013water hydrogen bonding. \u00a9 1993 John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540140207","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T00:59:30Z","timestamp":1104627570000},"page":"195-205","source":"Crossref","is-referenced-by-count":156,"title":["Monte Carlo simulations of the hydration of substituted benzenes with OPLS potential functions"],"prefix":"10.1002","volume":"14","author":[{"given":"William L.","family":"Jorgensen","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Toan B.","family":"Nguyen","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2004,9,7]]},"reference":[{"key":"e_1_2_1_2_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540070216"},{"key":"e_1_2_1_2_3","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540040211"},{"key":"e_1_2_1_2_4","doi-asserted-by":"crossref","first-page":"595","DOI":"10.1016\/S0022-2836(83)80304-0","volume":"168","author":"Levit M.","year":"1983","journal-title":"J. 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