A global optimization perspective on molecular clusters.
Although 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.This article is part of the themed issue 'Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces'.
CQC, Department of Chemistry, University of Coimbra, 3004-535 Coimbra, Portugal qtmarque@ci.uc.pt.
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http://orcid.org/0000-0002-8124-3156
JM
Marques
Instituto Superior de Engenharia de Coimbra, Quinta da Nora, 3030-199 Coimbra, Portugal.|Centro de Informática e Sistemas da Universidade de Coimbra (CISUC), 3030-290 Coimbra, Portugal.
F B
FB
Pereira
CQC, Department of Chemistry, University of Coimbra, 3004-535 Coimbra, Portugal.
J L
JL
Llanio-Trujillo
CQC, Department of Chemistry, University of Coimbra, 3004-535 Coimbra, Portugal.
P E
PE
Abreu
IQTCUB, Departament de Ciència de Materials i Química Física, Universitat de Barcelona, 08028 Barcelona, Spain.
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M
Albertí
IQTCUB, Departament de Ciència de Materials i Química Física, Universitat de Barcelona, 08028 Barcelona, Spain.
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A
Aguilar
Dipartimento di Chimica, Biologia e Biotecnologie, Univertità di Perugia, 06123 Perugia, Italy.
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F
Pirani
Consejo Superior de Investigaciones Científicas (IFF-CSIC), Instituto de Física Fundamental, Serrano 123, Madrid 28006, Spain.
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M
Bartolomei
calculations; evolutionary algorithms; microsolvation; molecular clusters; molecular dynamics; structure optimization