Global Optimization for Molecular Clusters Using a New Smoothing Approach

Large-Scale Optimization with Applications - The IMA Volumes in Mathematics and its Applications ◽

10.1007/978-1-4612-0693-4_9 ◽

1997 ◽

pp. 163-199 ◽

Cited By ~ 5

Author(s):

C.-S. Shao ◽

R. H. Byrd ◽

E. Eskow ◽

R. B. Schnabel

Keyword(s):

Global Optimization ◽

Molecular Clusters

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

Physical Chemistry Chemical Physics ◽

10.1039/c5cp06313b ◽

2016 ◽

Vol 18 (4) ◽

pp. 3003-3010 ◽

Cited By ~ 92

Author(s):

Jun Zhang ◽

Michael Dolg

Keyword(s):

Global Optimization ◽

Artificial Bee Colony Algorithm ◽

Artificial Bee Colony ◽

Molecular Clusters ◽

Black Box ◽

Bee Colony

The global optimization of molecular clusters is an important topic encountered in many fields of chemistry. Our free and black-box software ABCluster is a useful tool in solving this problem.

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Global optimization of (C60)N molecular clusters

Chemical Physics Letters ◽

10.1016/s0009-2614(02)00431-1 ◽

2002 ◽

Vol 359 (1-2) ◽

pp. 27-34 ◽

Cited By ~ 11

Author(s):

Wensheng Cai ◽

Yan Feng ◽

Xueguang Shao ◽

Zhongxiao Pan

Keyword(s):

Global Optimization ◽

Molecular Clusters

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A global optimization perspective on molecular clusters

Philosophical Transactions of The Royal Society A Mathematical Physical and Engineering Sciences ◽

10.1098/rsta.2016.0198 ◽

2017 ◽

Vol 375 (2092) ◽

pp. 20160198 ◽

Cited By ~ 13

Author(s):

J. M. C. Marques ◽

F. B. Pereira ◽

J. L. Llanio-Trujillo ◽

P. E. Abreu ◽

M. Albertí ◽

...

Keyword(s):

Global Optimization ◽

Gas Phase ◽

Chemical Structure ◽

Optimization Methods ◽

Molecular Clusters ◽

Optimization Techniques ◽

Stationary Points ◽

Statistical Dynamics ◽

Theoretical View ◽

Global Optimization Methods

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 Ca 2+ 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’.

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