Dmol3

Quantum chemistry ( DFT)

Description

DMol³ is a unique, accurate, and reliable density functional theory (DFT) quantum mechanical module in Materials Studio Modeling 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.
See a list of case studies at the Accelrys web site to learn about the capabilities of DMol³.