?url_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Adc&rft.relation=http%3A%2F%2Fd-scholarship-dev.library.pitt.edu%2F6410%2F&rft.title=STUDIES+OF+POTENTIAL+ENERGY+SURFACESOF+NEUTRAL%2C+PROTONATED%2C+NEGATIVELYCHARGED+WATER+CLUSTERS.&rft.creator=Choi%2C+Tae+Hoon&rft.description=Analytical+gradients+of+the+OEPM-GTO+(one+electron+polarizable+model+-+Gaussian-typeorbital)+and+OEPM-DVR+(discrete+variable+representation)+methods+have+been+implemented%2Cand+used+in+combination+with+the+basin-hopping+Monte+Carlo%2C+doubly-nudged+elastic+bandand+eigenvector-following+methods+to+characterize+small+(H2O)%E2%88%92n+clusters.+The+self-consistentchargedensity-functional+tight-binding+(SCC-DFTB)+electronic+structure+method+has+beenused+in+conjunction+with+the+basin+hopping+Monte+Carlo+method+to+optimize+low-lyingminima+of+(H2O)8%2C+H%2B(H2O)21%2C+and+H%2B(H2O)22.+In+addition%2C+parallel-tempering+Monte+Carlosimulations+were+used+to+characterize+the+finite+temperature+behavior+of+the+(H2O)8+cluster.&rft.date=2010-06-17&rft.type=University+of+Pittsburgh+ETD&rft.type=PeerReviewed&rft.format=application%2Fpdf&rft.language=en&rft.identifier=http%3A%2F%2Fd-scholarship-dev.library.pitt.edu%2F6410%2F1%2Fthesis_TaeHoonChoi.pdf&rft.identifier=++Choi%2C+Tae+Hoon++(2010)+STUDIES+OF+POTENTIAL+ENERGY+SURFACESOF+NEUTRAL%2C+PROTONATED%2C+NEGATIVELYCHARGED+WATER+CLUSTERS.++Doctoral+Dissertation%2C+University+of+Pittsburgh.++++(Unpublished)++