DMol3 is a unique, accurate, and reliable density functional theory (DFT) quantum mechanical code for research in the chemicals and pharmaceutical industries. Combines computational speed with the accuracy of quantum mechanical methods to predict materials properties both reliably and quickly. Extremely versatile and can be applied to research problems in the gas phase, solvent, and solid state, in chemistry, materials science, chemical engineering, and solid state physics. DMol3 allows you to: Perform fast, accurate calculations on molecules and materials; Predict structures, energies, reactivity, and more; Accelerate your research by performing virtual experiments. DMol3 is part of the Materials Studio modelling software distributed by Accelrys. See more at (Source:

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  1. Chen, Zhifan; Msezane, Alfred Z.: Density functional theory investigation of small Pt clusters (2010)