The program MolecoolQt is (more than) a graphical user interface for the charge density program XD

What is it about?

MolecoolQt can do a fast Fourier transform and visualize both residual electron density as well as deformation electron density on the click of the mouse. Coding of the program was part of Christian B. Huebschles work as part of our DFG (Emmy Noether program) funded research project on aspherical-atom modelling of larger molecules of biological interest.

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Why is it important?

Mode improvements of the Stewart/Hansen/Coppens multipole model compared to the independent atom model become visible immediately.

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