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- Efthymios I. Ioannidis, Terry Z. H. Gani, Heather J. Kulik
- Journal of Computational Chemistry
- 2016

We present an automated, open source toolkit for the first-principles screening and discovery of new inorganic molecules and intermolecular complexes. Challenges remain in the automatic generation of candidate inorganic molecule structures due to the high variability in coordination and bonding, which we overcome through a divide-and-conquer tactic that… (More)

- Terry Z H Gani, Heather J Kulik
- Journal of chemical theory and computation
- 2016

Approximate density functional theory (DFT) suffers from many-electron self-interaction error, otherwise known as delocalization error, that may be diagnosed and then corrected through elimination of the deviation from exact piecewise linear behavior between integer electron numbers. Although paths to correction of energetic delocalization error are… (More)

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