{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,15]],"date-time":"2026-01-15T05:40:50Z","timestamp":1768455650198,"version":"3.49.0"},"reference-count":19,"publisher":"Wiley","issue":"11","license":[{"start":{"date-parts":[[2004,9,7]],"date-time":"2004-09-07T00:00:00Z","timestamp":1094515200000},"content-version":"vor","delay-in-days":3233,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[1995,11]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>A new robust method for variational determination of atomic zero\u2010flux surfaces is presented. The zero\u2010flux surface sheets are expressed in terms of variational trial functions in prolate spheroidal coordinates. The trial functions are optimized with a Newton procedure to satisfy the zero\u2010flux condition on a grid. The data required for radial integrations are generated by an adaptive quadrature procedure that employs model electron densities and utilizes an original third\u2010order algorithm for linear search. Results of test calculations involving variational determination of atomic surfaces are presented for a representative set of 20 molecules. The new approach is both less time consuming and substantially more accurate than the previously published algorithms. \u00a9 1995 John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540161108","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T01:07:15Z","timestamp":1104628035000},"page":"1394-1404","source":"Crossref","is-referenced-by-count":101,"title":["An efficient approach to calculation of zero\u2010flux atomic surfaces and generation of atomic integration data"],"prefix":"10.1002","volume":"16","author":[{"given":"Boris B.","family":"Stefanov","sequence":"first","affiliation":[]},{"given":"Jerzy","family":"Cioslowski","sequence":"additional","affiliation":[]}],"member":"311","published-online":{"date-parts":[[2004,9,7]]},"reference":[{"key":"e_1_2_1_2_2","doi-asserted-by":"crossref","DOI":"10.1093\/oso\/9780198551683.001.0001","volume-title":"Atoms in Molecules: A Quantum Theory","author":"Bader R. F. 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