Global optimization of clusters of rigid molecules using the artificial bee colony algorithm

Literature Information

Publication Date 2015-12-16
DOI 10.1039/C5CP06313B
Impact Factor 3.676
Authors

Jun Zhang, Michael Dolg


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Abstract

The global optimization of molecular clusters is an important topic encountered in many fields of chemistry. In our previous work (Phys. Chem. Chem. Phys., 2015, 17, 24173), we successfully applied the recently introduced artificial bee colony (ABC) algorithm to the global optimization of atomic clusters and introduced the corresponding software “ABCluster”. In the present work, ABCluster was extended to the optimization of clusters of rigid molecules. Here “rigid” means that all internal degrees of freedom of the constituent molecules are frozen. The algorithm was benchmarked by TIP4P water clusters (H2O)N (N ≤ 20), for which all global minima were successfully located. It was further applied to various clusters of different chemical nature: 10 microhydration clusters, 4 methanol microsolvation clusters, 4 nonpolar clusters and 2 ion–aromatic clusters. In all the cases we obtained results consistent with previous experimental or theoretical studies.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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