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dc.contributor.convenorOliver Schutze
dc.contributor.authorHettenhausen, Jan
dc.contributor.authorLewis, Andrew
dc.contributor.authorChen, Stephen
dc.contributor.authorRandall, Marcus
dc.contributor.authorFournier, Rene
dc.contributor.editorSchutze, O
dc.contributor.editorCoello, CAC
dc.contributor.editorTantar, AA
dc.contributor.editorTantar, E
dc.contributor.editorBouvry, P
dc.contributor.editorDelMoral, P
dc.contributor.editorLegrand, P
dc.date.accessioned2017-05-29T12:32:23Z
dc.date.available2017-05-29T12:32:23Z
dc.date.issued2013
dc.date.modified2014-02-07T05:05:37Z
dc.identifier.isbn978-3-642-31518-3
dc.identifier.issn2194-5357
dc.identifier.refurihttp://evolve.cinvestav.mx/
dc.identifier.doi10.1007/978-3-642-31519-0_27
dc.identifier.urihttp://hdl.handle.net/10072/56582
dc.description.abstractThis paper describes a novel problem formulation and specialised Multi- Objective Particle Swarm Optimisation (MOPSO) algorithm to discover the reaction pathway and Transition State (TS) of small molecules. Transition states play an important role in computational chemistry and their discovery represents one of the big challenges in computational chemistry. This paper presents a novel problem formulation that defines the TS search as a multi-objective optimisation (MOO) problem. A proof of concept of a modified multi-objective particle swarm optimisation algorithm is presented to find solutions to this problem.While still at a prototype stage, the algorithm was able to find solutions in proximity to the actual TS in many cases. The algorithm is demonstrated on a range of molecules with qualitatively different reaction pathways. Based on this evaluation, possible future developments will be discussed.
dc.description.peerreviewedYes
dc.description.publicationstatusYes
dc.languageEnglish
dc.publisherSpringer
dc.publisher.placeGermany
dc.publisher.urihttp://evolve.cinvestav.mx/
dc.relation.ispartofstudentpublicationY
dc.relation.ispartofconferencenameEVOLVE 2012 International Conference
dc.relation.ispartofconferencetitleEVOLVE - A BRIDGE BETWEEN PROBABILITY, SET ORIENTED NUMERICS, AND EVOLUTIONARY COMPUTATION II
dc.relation.ispartofdatefrom2012-08-07
dc.relation.ispartofdateto2012-08-09
dc.relation.ispartoflocationCINVESTAV IPN, Comp Sci Dept, Mexico City, MEXICO
dc.relation.ispartofpagefrom415
dc.relation.ispartofpageto+
dc.relation.ispartofvolume175
dc.rights.retentionY
dc.subject.fieldofresearchOptimisation
dc.subject.fieldofresearchReaction kinetics and dynamics
dc.subject.fieldofresearchcode490304
dc.subject.fieldofresearchcode340607
dc.titleMulti-Objective Particle Swarm Optimisation for Molecular Transition State Search
dc.typeConference output
dc.type.descriptionE1 - Conferences
dc.type.codeE - Conference Publications
gro.facultyInformation Services, Information Services
gro.date.issued2013
gro.hasfulltextNo Full Text
gro.griffith.authorLewis, Andrew J.
gro.griffith.authorHettenhausen, Jan


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