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Title

A global optimization perspective on molecular clusters

AuthorsMarques, J.M.C.; Pereira, F. B.; Llanio-Trujillo, J. L.; Abreu, P. E.; Albertí, M.; Aguilar, A.; Pirani, Fernando; Bartolomei, Massimiliano
KeywordsMolecular dynamics
Calculations
Evolutionary algorithms
Microsolvation
Structure optimization
Molecular clusters
Issue Date20-Mar-2017
PublisherRoyal Society (Great Britain)
CitationPhilosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 375: 2092 (2017)
AbstractAlthough there is a long history behind the idea of chemical structure, this is a key concept that continues to challenge chemists. Chemical structure is fundamental to understanding most of the properties of matter and its knowledge for complex systems requires the use of state-of-the-art techniques, either experimental or theoretical. From the theoretical view point, one needs to establish the interaction potential among the atoms or molecules of the system, which contains all the information regarding the energy landscape, and employ optimization algorithms to discover the relevant stationary points. In particular, global optimization methods are of major importance to search for the low-energy structures of molecular aggregates. We review the application of global optimization techniques to several molecular clusters; some new results are also reported. Emphasis is given to evolutionary algorithms and their application in the study of the microsolvation of alkali-metal and Ca2+ ions with various types of solvents.
Publisher version (URL)http://doi.org/10.1098/rsta.2016.0198
URIhttp://hdl.handle.net/10261/158468
Identifiersdoi: 10.1098/rsta.2016.0198
issn: 1364-503X
Appears in Collections:(CFMAC-IFF) Artículos
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