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- 2015
- Can the electronegativity equalization method predict spectroscopic properties?
- 2014
- Metal-organic frameworks as potential shock absorbers: the case of the highly flexible MIL-53(Al)
- Tailoring metal-organic frameworks for adsorption applications
- Extended Hirshfeld: atomic charges that combine accurate electrostatics with transferability
- Direct computation of parameters for accurate polarizable force fields
- Hirshfeld-I charges: from molecules to solids: implementation, pitfalls and applications
- Critical analysis of the accuracy of models predicting or extracting liquid structure information
- 2013
- ACKS2: atom-condensed Kohn Sham DFT approximated to second order
- Functionalized metal-organic frameworks: MIL-47(V)+X: a computational investigation of its properties
- Robust methods for predicting the transition states of chemical reactions: new approaches that focus on key coordinates