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- 2016
- First-principles study of antisite defect configurations in ZnGa2O4:Cr persistent phosphors
- 2015
- Low dimensional physics in metal organic frameworks: a DFT study of breathing MIL-47
- Computational materials science: where theory meets experiment
- Doping of CeO2 as a tunable buffer layer for coated superconductors: a DFT study of mechanical and electronic properties
- Engineering light-absorption in MOFs: combined experimental and theoretical study of UiO-66
- Fine-tuning the theoretically predicted structure of MIL-47(V) with the aid of powder X-ray diffraction
- Understanding intrinsic light absorption properties of UiO-66 frameworks: a combined theoretical and experimental study
- Engineering light-absorption in functionalized UiO-66 frameworks
- 2014
- Quasi-1D physics in breathing metal-organic frameworks
- New quasi-1D materials: DFT-study of breathing metal-organic frameworks
- Hirshfeld-I charges: from molecules to solids: implementation, pitfalls and applications
- 2013
- Reply to 'comment on ''extending Hirshfeld-I to bulk and periodic materials'''
- New functionalized metal-organic frameworks MIL-47-X (X = -Cl, -Br, -CH3, -CF3, -OH, -OCH3): synthesis, characterization, and CO2 adsorption properties
- Extending Hirshfeld-I to bulk and periodic materials
- Calculating Hirshfeld-I charges in solids: implementation, pitfalls and applications