{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,4]],"date-time":"2026-06-04T19:31:15Z","timestamp":1780601475311,"version":"3.54.1"},"reference-count":15,"publisher":"Wiley","issue":"10","license":[{"start":{"date-parts":[[2004,9,7]],"date-time":"2004-09-07T00:00:00Z","timestamp":1094515200000},"content-version":"vor","delay-in-days":3994,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[1993,10]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>The problem of quantifying similarity between crystal structures is transformed into the problem of comparing the associated X\u2010ray powder diagrams. A smooth similarity measure between two powder diagrams, termed a \u201cfold,\u201d is defined. In contrast to conventional comparison methods, the introduced method is still applicable when the peaks of the spectra to be compared have no overlap. The main areas of application of the method are the construction of a molecular crystal structure when only the experimental powder diagram is available and the analysis of possible crystal packings predicted on the basis of molecular information only. A suitable empirical parameterization of the fold has been derived from a large set of experimental and force\u2010field\u2010generated crystals. The analysis of the outcome of an <jats:italic>ab initio<\/jats:italic> packing of a flexible molecule is given as an example. The algorithmic details of the method are given as a FORTRAN 77 code. \u00a9 John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540141002","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T00:58:29Z","timestamp":1104627509000},"page":"1125-1135","source":"Crossref","is-referenced-by-count":49,"title":["Continuous similarity measure between nonoverlapping X\u2010ray powder diagrams of different crystal modifications"],"prefix":"10.1002","volume":"14","author":[{"given":"H.R.","family":"Karfunkel","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"B.","family":"Rohde","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"F.J.J.","family":"Leusen","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"R.J.","family":"Gdanitz","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"G.","family":"Rihs","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2004,9,7]]},"reference":[{"key":"e_1_2_1_2_2","unstructured":"CERIUS MSI Inc. 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