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- 2019
- Structure dependent effect of silicon on the oxidation of Al(111) and Al(100)
- 2018
- Quantum Refinement Does Not Support Dinuclear Copper Sites in Crystal Structures of Particulate Methane Monooxygenase
- Reaction mechanism of formate dehydrogenase studied by computational methods
- Insight into the reaction mechanism of lipoyl synthase : a QM/MM study
- Recent progress in first-principles methods for computing the electronic structure of correlated materials
- Binding free energies in the SAMPL6 octa-acid host–guest challenge calculated with MM and QM methods
- Influence of Quantum Interference on the Thermoelectric Properties of Molecular Junctions
- Theoretical perspectives on ultrafast and non-linear spectroscopy
- 2017
- Targeting the reactive intermediate in polysaccharide monooxygenases
- Strain Dependent Light-off Temperature in Catalysis Revealed by Planar Laser-Induced Fluorescence