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Zhang, Jun and Dolg, Michael ORCID: 0000-0002-0538-0837 (2016). Global optimization of clusters of rigid molecules using the artificial bee colony algorithm. Phys. Chem. Chem. Phys., 18 (4). S. 3003 - 3011. CAMBRIDGE: ROYAL SOC CHEMISTRY. ISSN 1463-9084

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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.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Zhang, Jun UNSPECIFIED UNSPECIFIED UNSPECIFIED Dolg, Michael UNSPECIFIED orcid.org/0000-0002-0538-0837 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-286914
DOI:	10.1039/c5cp06313b
Journal or Publication Title:	Phys. Chem. Chem. Phys.
Volume:	18
Number:	4
Page Range:	S. 3003 - 3011
Date:	2016
Publisher:	ROYAL SOC CHEMISTRY
Place of Publication:	CAMBRIDGE
ISSN:	1463-9084
Language:	English
Faculty:	Faculty of Mathematics and Natural Sciences
Divisions:	Faculty of Mathematics and Natural Sciences > Department of Chemistry > Institute of Theoretical Chemistry
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language POTENTIAL-ENERGY MINIMA; GEOMETRY OPTIMIZATION; HYDRATION STRUCTURE; FORCE-FIELD; WATER; (H2O)(N); N-LESS-THAN-OR-EQUAL-TO-21; ENERGETICS; SOLVATION; CRYSTALS Multiple languages Chemistry, Physical; Physics, Atomic, Molecular & Chemical Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/28691