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Stochastic structure determination for conformationally flexible heterogenous molecular clusters: Application to ionic liquids
Author(s) -
Addicoat Matthew A.,
Fukuoka Syou,
Page Alister J.,
Irle Stephan
Publication year - 2013
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23420
Subject(s) - density functional theory , ionic liquid , stability (learning theory) , quantum chemical , quantum , ionic bonding , quantum chemistry , computer science , dispersion (optics) , chemistry , statistical physics , computational chemistry , molecule , chemical physics , topology (electrical circuits) , biological system , physics , quantum mechanics , ion , mathematics , machine learning , biochemistry , combinatorics , catalysis , organic chemistry , biology
We present a novel method that enables accurate and efficient computational determination of conformationally flexible clusters, “Kick 3 ” 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) ([ x MIM + ][NO 3 − ] ) nclusters ( 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.