{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,14]],"date-time":"2026-03-14T11:45:58Z","timestamp":1773488758319,"version":"3.50.1"},"reference-count":38,"publisher":"Wiley","issue":"4","license":[{"start":{"date-parts":[[2015,9,1]],"date-time":"2015-09-01T00:00:00Z","timestamp":1441065600000},"content-version":"tdm","delay-in-days":6758,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Comput. Chem."],"published-print":{"date-parts":[[1997,3]]},"DOI":"10.1002\/(sici)1096-987x(199703)18:4<463::aid-jcc2>3.0.co;2-r","type":"journal-article","created":{"date-parts":[[2002,8,24]],"date-time":"2002-08-24T15:54:48Z","timestamp":1030204488000},"page":"463-477","source":"Crossref","is-referenced-by-count":153,"title":["Combiningab initio techniques with analytical potential functions for structure predictions of large systems: Method and application to crystalline silica polymorphs"],"prefix":"10.1002","volume":"18","author":[{"given":"Uwe","family":"Eichler","sequence":"first","affiliation":[]},{"given":"Christoph M.","family":"K\ufffdlmel","sequence":"additional","affiliation":[]},{"given":"Joachim","family":"Sauer","sequence":"additional","affiliation":[]}],"member":"311","reference":[{"key":"10.1002\/(SICI)1096-987X(199703)18:4<463::AID-JCC2>3.0.CO;2-R-BIB1","doi-asserted-by":"crossref","first-page":"119","DOI":"10.1002\/9780470125847.ch3","volume-title":"Reviews in Computational Chemistry","volume":"7","author":"Gao","year":"1995","unstructured":"In Reviews in Computational Chemistry, Vol. 7, and Eds., VCH, New York, 1995, p. 119."},{"key":"10.1002\/(SICI)1096-987X(199703)18:4<463::AID-JCC2>3.0.CO;2-R-BIB2","doi-asserted-by":"crossref","first-page":"10580","DOI":"10.1021\/jp9536514","volume":"100","author":"Bakowies","year":"1996","journal-title":"J. Phys. Chem."},{"key":"10.1002\/(SICI)1096-987X(199703)18:4<463::AID-JCC2>3.0.CO;2-R-BIB3","doi-asserted-by":"crossref","first-page":"2573","DOI":"10.1021\/jp951762x","volume":"100","author":"Matsubara","year":"1996","journal-title":"J. Phys. Chem."},{"key":"10.1002\/(SICI)1096-987X(199703)18:4<463::AID-JCC2>3.0.CO;2-R-BIB4","doi-asserted-by":"crossref","first-page":"718","DOI":"10.1002\/jcc.540070604","volume":"7","author":"Singh","year":"1986","journal-title":"J. Comput. Chem."},{"key":"10.1002\/(SICI)1096-987X(199703)18:4<463::AID-JCC2>3.0.CO;2-R-BIB5","doi-asserted-by":"crossref","first-page":"700","DOI":"10.1002\/jcc.540110605","volume":"11","author":"Field","year":"1990","journal-title":"J. Comput. Chem."},{"key":"10.1002\/(SICI)1096-987X(199703)18:4<463::AID-JCC2>3.0.CO;2-R-BIB6","doi-asserted-by":"crossref","first-page":"11868","DOI":"10.1021\/j100148a005","volume":"97","author":"Stanton","year":"1993","journal-title":"J. Phys. Chem."},{"key":"10.1002\/(SICI)1096-987X(199703)18:4<463::AID-JCC2>3.0.CO;2-R-BIB7","doi-asserted-by":"crossref","first-page":"113","DOI":"10.1002\/jcc.540160110","volume":"16","author":"Stanton","year":"1995","journal-title":"J. Comput. Chem."},{"key":"10.1002\/(SICI)1096-987X(199703)18:4<463::AID-JCC2>3.0.CO;2-R-BIB8","doi-asserted-by":"crossref","first-page":"1170","DOI":"10.1002\/jcc.540160911","volume":"16","author":"Maseras","year":"1995","journal-title":"J. Comput. Chem."},{"key":"10.1002\/(SICI)1096-987X(199703)18:4<463::AID-JCC2>3.0.CO;2-R-BIB9","volume-title":"Computer Modelling of Chemical Reactions in Enzymes and Solutions","author":"Warshel","year":"1991","unstructured":"Computer Modelling of Chemical Reactions in Enzymes and Solutions, Wiley, New York, 1991."},{"key":"10.1002\/(SICI)1096-987X(199703)18:4<463::AID-JCC2>3.0.CO;2-R-BIB10","first-page":"2039","volume-title":"Zeolites and Related Microporous Materials: State of the Art 1994. Studies in Surface Science and Catalysis","volume":"84","author":"Sauer","year":"1994","unstructured":"In Zeolites and Related Microporous Materials: State of the Art 1994. Studies in Surface Science and Catalysis, Vol. 84, and Eds., Elsevier, Amsterdam, 1994, p. 2039."},{"key":"10.1002\/(SICI)1096-987X(199703)18:4<463::AID-JCC2>3.0.CO;2-R-BIB11","doi-asserted-by":"crossref","first-page":"199","DOI":"10.1021\/cr00091a006","volume":"89","author":"Sauer","year":"1989","journal-title":"Chem. Rev."},{"key":"10.1002\/(SICI)1096-987X(199703)18:4<463::AID-JCC2>3.0.CO;2-R-BIB12","author":"Sauer","year":"1994","unstructured":"and Abstracts of the International Workshop on Electronic Structure Methods for Truly Large Systems, August 1-7, 1994, Braunlage (Harz), Germany."},{"key":"10.1002\/(SICI)1096-987X(199703)18:4<463::AID-JCC2>3.0.CO;2-R-BIB13","year":"1993","unstructured":"SOLIDSJEMBED Program, Version 1.0 in Catalysis Release 3.0: Biosym Technologies, Inc., San Diego, CA 1993."},{"key":"10.1002\/(SICI)1096-987X(199703)18:4<463::AID-JCC2>3.0.CO;2-R-BIB14","author":"Eichler","unstructured":"Ph.D. thesis, Humboldt-Universit\u00e4t zu Berlin in preparation)."},{"key":"10.1002\/(SICI)1096-987X(199703)18:4<463::AID-JCC2>3.0.CO;2-R-BIB15","doi-asserted-by":"crossref","first-page":"9536","DOI":"10.1021\/j100023a036","volume":"99","author":"Hill","year":"1995","journal-title":"J. Phys. Chem."},{"key":"10.1002\/(SICI)1096-987X(199703)18:4<463::AID-JCC2>3.0.CO;2-R-BIB16","doi-asserted-by":"crossref","first-page":"765","DOI":"10.1021\/ja00315a051","volume":"106","author":"Weiner","year":"1984","journal-title":"J. Am. Chem. Soc."},{"key":"10.1002\/(SICI)1096-987X(199703)18:4<463::AID-JCC2>3.0.CO;2-R-BIB17","doi-asserted-by":"crossref","first-page":"1256","DOI":"10.1021\/bi00574a022","volume":"18","author":"Gelin","year":"1979","journal-title":"Biochemistry"},{"key":"10.1002\/(SICI)1096-987X(199703)18:4<463::AID-JCC2>3.0.CO;2-R-BIB18","volume-title":"Molecular Mechanics","author":"Burkert","year":"1982","unstructured":"and Molecular Mechanics, ACS, Washington, DC, 1982."},{"key":"10.1002\/(SICI)1096-987X(199703)18:4<463::AID-JCC2>3.0.CO;2-R-BIB19","doi-asserted-by":"crossref","first-page":"31","DOI":"10.1002\/prot.340040106","volume":"4","author":"Dauber-Osguthorpe","year":"1988","journal-title":"Prot. Struct. Funct., Genet."},{"key":"10.1002\/(SICI)1096-987X(199703)18:4<463::AID-JCC2>3.0.CO;2-R-BIB20","doi-asserted-by":"crossref","first-page":"5350","DOI":"10.1073\/pnas.85.15.5350","volume":"85","author":"Maple","year":"1989","journal-title":"Proc. Nat. Acad. Sci. USA"},{"key":"10.1002\/(SICI)1096-987X(199703)18:4<463::AID-JCC2>3.0.CO;2-R-BIB21","year":"1992","unstructured":"DISCOVER Program, BiosymrMSI, San Diego, CA, 1992."},{"key":"10.1002\/(SICI)1096-987X(199703)18:4<463::AID-JCC2>3.0.CO;2-R-BIB22","doi-asserted-by":"crossref","first-page":"90","DOI":"10.1103\/PhysRev.112.90","volume":"112","author":"Dick","year":"1958","journal-title":"Phys. Rev."},{"key":"10.1002\/(SICI)1096-987X(199703)18:4<463::AID-JCC2>3.0.CO;2-R-BIB23","author":"Gale","year":"1992","unstructured":"GULP Program (the General Utility Lattice Program), written and developed by Royal Institution\/Imperial College, UK, 1992-1994."},{"key":"10.1002\/(SICI)1096-987X(199703)18:4<463::AID-JCC2>3.0.CO;2-R-BIB24","doi-asserted-by":"crossref","first-page":"165","DOI":"10.1016\/0009-2614(89)85118-8","volume":"162","author":"Ahlrichs","year":"1989","journal-title":"Chem. Phys. Lett."},{"key":"10.1002\/(SICI)1096-987X(199703)18:4<463::AID-JCC2>3.0.CO;2-R-BIB25","doi-asserted-by":"crossref","first-page":"508","DOI":"10.1063\/1.458452","volume":"92","author":"Delley","year":"1990","journal-title":"J. Chem. Phys."},{"key":"10.1002\/(SICI)1096-987X(199703)18:4<463::AID-JCC2>3.0.CO;2-R-BIB26.1","author":"Steward","unstructured":"(a). MOPAC Program, MOPAC 6.0 QCPE, Program No. 455;"},{"key":"10.1002\/(SICI)1096-987X(199703)18:4<463::AID-JCC2>3.0.CO;2-R-BIB26.2","doi-asserted-by":"crossref","first-page":"4899","DOI":"10.1021\/ja00457a004","volume":"99","author":"Dewar","year":"1977","journal-title":"J. Am. Chem. Soc."},{"key":"10.1002\/(SICI)1096-987X(199703)18:4<463::AID-JCC2>3.0.CO;2-R-BIB26.3","doi-asserted-by":"crossref","first-page":"3902","DOI":"10.1021\/ja00299a024","volume":"107","author":"Dewar","year":"1985","journal-title":"J. Am. Chem. Soc."},{"key":"10.1002\/(SICI)1096-987X(199703)18:4<463::AID-JCC2>3.0.CO;2-R-BIB27","author":"Br\u00e4ndle","unstructured":"and (unpublished results)."},{"key":"10.1002\/(SICI)1096-987X(199703)18:4<463::AID-JCC2>3.0.CO;2-R-BIB28","doi-asserted-by":"crossref","first-page":"11043","DOI":"10.1021\/jp953405s","volume":"100","author":"Schr\u00f6der","year":"1996","journal-title":"J. Phys. Chem."},{"key":"10.1002\/(SICI)1096-987X(199703)18:4<463::AID-JCC2>3.0.CO;2-R-BIB29","doi-asserted-by":"crossref","first-page":"26","DOI":"10.1016\/0009-2614(90)85297-P","volume":"173","author":"Sauer","year":"1990","journal-title":"Chem. Phys. Lett."},{"key":"10.1002\/(SICI)1096-987X(199703)18:4<463::AID-JCC2>3.0.CO;2-R-BIB30","volume-title":"Approximate Atomic Wavefunctions I, II.","author":"Huzinaga","year":"1971","unstructured":"Approximate Atomic Wavefunctions I, II., University of Alberta, Edmonton, Alberta, Canada, 1971."},{"key":"10.1002\/(SICI)1096-987X(199703)18:4<463::AID-JCC2>3.0.CO;2-R-BIB31","doi-asserted-by":"crossref","first-page":"1293","DOI":"10.1063\/1.1696113","volume":"42","author":"Huzinaga","year":"1965","journal-title":"J. Chem. Phys."},{"key":"10.1002\/(SICI)1096-987X(199703)18:4<463::AID-JCC2>3.0.CO;2-R-BIB32","doi-asserted-by":"crossref","first-page":"1238","DOI":"10.1021\/j100055a032","volume":"98","author":"Hill","year":"1994","journal-title":"J. Phys. Chem."},{"key":"10.1002\/(SICI)1096-987X(199703)18:4<463::AID-JCC2>3.0.CO;2-R-BIB33","doi-asserted-by":"crossref","first-page":"2571","DOI":"10.1063\/1.463096","volume":"97","author":"Sch\u00e4fer","year":"1992","journal-title":"J. Chem. Phys."},{"key":"10.1002\/(SICI)1096-987X(199703)18:4<463::AID-JCC2>3.0.CO;2-R-BIB34","doi-asserted-by":"crossref","first-page":"66","DOI":"10.1006\/jssc.1993.1265","volume":"106","author":"Hriljac","year":"1993","journal-title":"J. Solid State Chem."},{"key":"10.1002\/(SICI)1096-987X(199703)18:4<463::AID-JCC2>3.0.CO;2-R-BIB35","doi-asserted-by":"crossref","first-page":"243","DOI":"10.1021\/j100312a052","volume":"92","author":"Richardson","year":"1988","journal-title":"J. Phys. Chem."},{"key":"10.1002\/(SICI)1096-987X(199703)18:4<463::AID-JCC2>3.0.CO;2-R-BIB36","first-page":"920","volume":"65","author":"Levien","year":"1980","journal-title":"Am. Mineral"}],"container-title":["Journal of Computational Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.wiley.com\/onlinelibrary\/tdm\/v1\/articles\/10.1002%2F(SICI)1096-987X(199703)18:4%3C463::AID-JCC2%3E3.0.CO;2-R","content-type":"unspecified","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/full\/10.1002\/(SICI)1096-987X(199703)18:4%3C463::AID-JCC2%3E3.0.CO;2-R","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,12,29]],"date-time":"2023-12-29T23:51:01Z","timestamp":1703893861000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/(SICI)1096-987X(199703)18:4<463::AID-JCC2>3.0.CO;2-R"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[1997,3]]},"references-count":38,"journal-issue":{"issue":"4","published-print":{"date-parts":[[1997,3]]}},"URL":"https:\/\/doi.org\/10.1002\/(sici)1096-987x(199703)18:4<463::aid-jcc2>3.0.co;2-r","relation":{},"ISSN":["0192-8651","1096-987X"],"issn-type":[{"value":"0192-8651","type":"print"},{"value":"1096-987X","type":"electronic"}],"subject":[],"published":{"date-parts":[[1997,3]]}}}