{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,9,21]],"date-time":"2025-09-21T17:25:16Z","timestamp":1758475516195},"reference-count":16,"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":3659,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[1994,9]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p><jats:italic>Ab initio<\/jats:italic> calculations are used to test the ability of various representations to reproduce bond energies. It is found that expansion in 1\/<jats:italic>R<\/jats:italic>, where <jats:italic>R<\/jats:italic> is the bond length, is remarkably efficient and is consistently better than the usual <jats:italic>R<\/jats:italic> expansion. A quadratic form in 1\/<jats:italic>R<\/jats:italic> is better than a cubic representation in <jats:italic>R<\/jats:italic> and sometimes even as good as a quartic representation. A cubic function in 1\/<jats:italic>R<\/jats:italic> is, in all cases studied, better performing than the quartic expansion in <jats:italic>R<\/jats:italic>. It is also found that parameters derived with the 1\/<jats:italic>R<\/jats:italic> expansion are defined more sharply than those derived for the <jats:italic>R<\/jats:italic> expansion. It is suggested that the 1\/<jats:italic>R<\/jats:italic> expansion may be computationally more efficient for simulations of large biomolecules and for constructions of reactive force fields than the standard bond functions. \u00a9 1994 by John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540150902","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T01:06:14Z","timestamp":1104627974000},"page":"919-924","source":"Crossref","is-referenced-by-count":8,"title":["On the functional representation of bond energy functions"],"prefix":"10.1002","volume":"15","author":[{"given":"U.","family":"Dinur","sequence":"first","affiliation":[]},{"given":"A. 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