Problems, successes and challenges for the application of dispersion-corrected density-functional theory combined with dispersion-based implicit solvent models to large-scale hydrophobic self-assembly and polymorphism
JR Reimers, MJ Ford, L GOERIGK
Molecular Simulation | Taylor & Francis | Published : 2015
The recent advent of dispersion-corrected density-functional theory (DFT) methods allows for quantitative modelling of molecular self-assembly processes, and we consider what is required to develop applications to the formation of large self-assembled monolayers (SAMs) on hydrophobic surfaces from organic solution. Focus is on application of the D3 dispersion correction of Grimme combined with the solvent dispersion model of Floris, Tomasi and Pascual–Ahuir to simulate observed scanning-tunnelling microscopy (STM) images of various polymorphs of tetraalkylporphyrin SAMs on highly oriented pyrolytic graphite surfaces. The most significant problem is identified as the need to treat SAM structu..View full abstract
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Awarded by Australian Research Council
We thank the Australian Research Council for funding this research [grant number LP0455238], [grant number DP12010259] and [grant number DE140100550] and National Computational Infrastructure (NCI) and INTERSECT for provision of computing resources; L.G. also thanks the Selby Scientific Foundation for receipt of a Research Award.