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AIMPRO
AIMPRO is "a modelling technique for calculating the structural, electrical, optical and mechanical properties of molecules. Techniques such as AIMPRO are used to study Defect Engineering, which relates to the use of ...
ADF - molecular modeling suite
Model molecules, surfaces and bulk with fast & accurate DFT or semi-empirical (MOPAC, DFTB) methods and study the reactivity in large, complex systems (ReaxFF) with the ADF modeling suite. A single integrated GUI ensures ...