DMol

Abstract

DMol3 is a modeling program, and comes as part of Simulia's Materials Studio, that uses density functional theory (DFT) to simulate chemical processes and predict properties of materials both rapidly and accurately. Because DMol3 can predict processes in gas phase, solution, and solid environments, it is broadly applicable to research problems in chemistry, pharmaceuticals, materials science, and chemical engineering, as well as solid state physics. Researchers can use the program to investigate the nature and origin of the chemical, electronic, and structural properties of a system without the need for any experimental input. Use DMol3 to perform virtual experiments, leading to tremendous savings in costly experiments and shorter developmental cycles. [Better description available: http://www.ifm.liu.se/compchem/msi/doc/life/insight2K/dmol/1_Intro.html]