A new method for locating the global optimum : application of the cutting angle method to molecular structure prediction Lim, Kieran F., Beliakov, Gleb and Batten, Lynn 2003, A new method for locating the global optimum : application of the cutting angle method to molecular structure prediction, in ICCS 2003 : Proceedings of the 2003 International Conference on Computational Science, Melbourne, Australia and St. Petersburg, Russia, June 2-4, 2003 : proceedings, Springer, Berlin, Germany, pp. 1040-1049, doi: 10.1007/3-540-44864-0. Attached Files Name Description MIMEType Size Downloads Title A new method for locating the global optimum : application of the cutting angle method to molecular structure prediction Author(s) Lim, Kieran F. orcid.org/0000-0001-5355-8030 Beliakov, Gleb orcid.org/0000-0002-9841-5292 Batten, Lynn orcid.org/0000-0003-4525-2423 Conference name Computational science. Conference (2003 : Melbourne, Vic., and Saint Petersburg, Russia) Conference location Melbourne, Vic. and St. Petersburg, Russia Conference dates 2-4 June 2003 Title of proceedings ICCS 2003 : Proceedings of the 2003 International Conference on Computational Science, Melbourne, Australia and St. Petersburg, Russia, June 2-4, 2003 : proceedings Editor(s) Sloot, Peter Abramson, David Bogdanov, Alexander Gorbachev, Yuriy Dongarra, Jack Zomaya, Albert Publication date 2003 Conference series Computational science Start page 1040 End page 1049 Total pages 10 p. Publisher Springer Place of publication Berlin, Germany Summary Many problems in chemistry depend on the ability to identify the global minimum or maximum of a function. Examples include applications in chemometrics, optimization of reaction or operating conditions, and non-linear least-squares analysis. This paper presents the results of the application of a new method of deterministic global optimization, called the cutting angle method (CAM), as applied to the prediction of molecular geometries. CAM is shown to be competitive with other global optimization techniques for several benchmark molecular conformation problem. CAM is a general method that can also be applied to other computational problems involving global minima, global maxima or finding the roots of nonlinear equations. ISBN 3540401962 9783540401964 ISSN 0302-9743 1611-3349 Language eng DOI 10.1007/3-540-44864-0 Field of Research 030799 Theoretical and Computational Chemistry not elsewhere classified Socio Economic Objective 970103 Expanding Knowledge in the Chemical Sciences HERDC Research category E1 Full written paper - refereed Copyright notice ©2003, Springer Persistent URL http://hdl.handle.net/10536/DRO/DU:30004954 Document type: Conference Paper Collections: School of Biological and Chemical Sciences Higher Education Research Group Related Links Link Description Connect to published version (restricted access) Go to link with your DU access privileges     Unless expressly stated otherwise, the copyright for items in DRO is owned by the author, with all rights reserved. Versions Version Filter Type Mon, 02 Feb 2009, 14:17:20 EST Tue, 04 May 2010, 15:21:45 EST Tue, 04 May 2010, 15:25:21 EST Tue, 04 May 2010, 15:33:16 EST Fri, 11 Oct 2013, 12:43:33 EST Tue, 15 Oct 2013, 10:35:50 EST Filtered Full Citation counts:   Cited 8 times in TR Web of Science Cited 3 times in Scopus Search Google Scholar Access Statistics: 950 Abstract Views, 1 File Downloads  -  Detailed Statistics Created: Mon, 07 Jul 2008, 09:43:34 EST

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