Computational Chemistry
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- 2019
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QM/MM study of the conversion of biliverdin into verdoheme by heme oxygenase
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- Contribution to journal › Article
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Dynamical Oligomerisation of Histidine Rich Intrinsically Disordered ProteinS Is Regulated through Zinc-Histidine Interactions
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- Contribution to journal › Article
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QM/MM study of the stereospecific proton exchange of glutathiohydroxyacetone by glyoxalase I
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- Contribution to journal › Article
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Nonadiabatic Dynamics Simulation Predict Intersystem Crossing in Nitroaromatic Molecules on a Picosecond Time Scale
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- Contribution to journal › Article
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Evaluating Models of Varying Complexity of Crowded Intrinsically Disordered Protein Solutions against SAXS
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- Contribution to journal › Article
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Excited State Dynamics of Bistridentate and Trisbidentate RuII Complexes of Quinoline-Pyrazole Ligands
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- Contribution to journal › Article
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Triplet excitation energies from multiconfigurational short-range density-functional theory response calculations
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- Contribution to journal › Article
- 2018
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Tracking the picosecond deactivation dynamics of a photoexcited iron carbene complex by time-resolved X-ray scattering
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- Contribution to journal › Article
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Exploration of H2 binding to the [NiFe]-hydrogenase active site with multiconfigurational density functional theory
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- Contribution to journal › Article
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Insight into the reaction mechanism of lipoyl synthase : a QM/MM study
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- Contribution to journal › Article