This article was published online on 26 August 2013. The article was subsequently amended in order to rename the method described as Kick3. This notice is included in the online and print versions to indicate that both have been corrected 3 September 2013.
Stochastic structure determination for conformationally flexible heterogenous molecular clusters: Application to ionic liquids
Article first published online: 26 AUG 2013
Copyright © 2013 Wiley Periodicals, Inc.
Journal of Computational Chemistry
Volume 34, Issue 30, pages 2591–2600, 15 November 2013
How to Cite
How to cite this article: J. Comput. Chem. 2013, 34, 2591–2600. DOI: 10.1002/jcc.23420, , , .
- Issue published online: 10 OCT 2013
- Article first published online: 26 AUG 2013
- Manuscript Accepted: 5 AUG 2013
- Manuscript Revised: 2 AUG 2013
- Manuscript Received: 1 JUL 2013
- EU seventh Framework Marie Curie Actions IRSES. Grant Number: 295172
- Japanese Science and Technology Agency (JST)[ CREST (Core Research for Evolutional Science and Technology)]
- stochastic search algorithm;
- conformationally flexible;
- density functional tight binding;
- ionic liquid clusters;
We present a novel method that enables accurate and efficient computational determination of conformationally flexible clusters, “Kick3” This method uses stochastically generated structures in combination with fast quantum mechanical methods. We demonstrate the power of this method by elucidating the structure of ionic liquid (IL) ([xMIM+][ clusters (x = E, B, D, n = 1–10,15). Dispersion-corrected, third-order self-consistent-charge density-functional tight-binding (DFTB3) is shown to be a computationally efficient, yet reliable approximation to density functional theory for predicting and understanding IL structure and stability. The presented approach, therefore, enables the accurate and efficient screening of ILs with high potential toward practical applications, without recourse to more expensive quantum chemical methods. © 2013 Wiley Periodicals, Inc.