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• W2043243516 abstract "A new approach is proposed for exploring the low-energy structures of small to medium-sized aggregates of atoms and molecules. This approach uses the recently proposed reconnaissance metadynamics method [G. A. Tribello, M. Ceriotti, and M. Parrinello. Proc. Natl. Acad. Sci. U.S.A. 107(41), 17509 (2010)10.1073/pnas.1011511107] in tandem with collective variables that describe the average structure of the coordination sphere around the atoms/molecules. We demonstrate this method on both Lennard-Jones and water clusters and show how it is able to quickly find the global minimum in the potential energy surface, while exploring the finite temperature free energy surface." @default.
• W2043243516 created "2016-06-24" @default.
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• W2043243516 date "2011-09-20" @default.
• W2043243516 modified "2023-10-17" @default.
• W2043243516 title "Exploring the free energy surfaces of clusters using reconnaissance metadynamics" @default.
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• W2043243516 doi "https://doi.org/10.1063/1.3628676" @default.
• W2043243516 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21950852" @default.
• W2043243516 hasPublicationYear "2011" @default.
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