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Bulk and Surface Contributions to Ionisation Potentials of Metal Oxides
UploadOvercoming the compensation of acceptors in GaN:Mg by defect complex formation
Download from doi.orgMultiscale QM/MM modelling of catalytic systems with ChemShell
UploadToward a Consistent Prediction of Defect Chemistry in CeO2
Download from pubs.acs.orgOpen-Source, Python-Based Redevelopment of the ChemShell Multiscale QM/MM Environment
Download from pubs.acs.orgEnzyme catalysis captured using multiple structures from one crystal at varying temperatures
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