Refined DFTB for perovskites

Refined DFTB for perovskites

After 1 year’s hard work, Sander has successfully defended his Master thesis on the 14 of September and received mark of 9.5! Very well done and Congratulations, Sander.   During this project, Sander worked on the refinement of  DFTB method for large scale...

Vicent published first paper on DFTB method for halide perovskites

On Journal of Chemical Information and Modelling, Vicent recently show DFTB method, in particular GFN1-x originally developed by Grimme et al , is very promising in predicting the the structures and electronic properties of halide perovskites. The method perfectly...

Congratulations to Hans and Allard

Congratulations to our bachelor students Hans and Allard for their successfully completion of  their bachelor end projects. Hans worked on the DFT study on the reactivities of perovskite precursors with electron transport layer SnO2 and he has gained important...
Reactive force field

Reactive force field

Following eleven months of hard work, Mike has successfully defended his Master thesis on the 22 of February and received mark of 9.5. During these months, Mike focused on the development of a reactive force field (ReaxFF) for metal halide perovskites, in...