QMERA

QMERA offers modelers a cost-effective approach to combining the accuracy of quantum mechanics with the speed of a force field calculation. This approach makes it possible to perform accurate calculations on very large systems using little computer time. QMERA combines density functional theory (DFT) calculations done with DMol3 with force field methods in GULP .

This Quantum Mechanics/Molecular Mechanics (QM/MM) technique is particularly well-suited for modeling problems in chemical reactivity, where an active site is chemically localized. Researchers can use the method to study problems in nanotubes, nanoclusters, zeolites, and supported catalysts. Use QMERA to perform virtual experiments, leading to tremendous savings in costly experiments and shorter developmental cycles.

The reactivity of heterogeneous and homogeneous catalysts, for example, can be screened in extremely fast but reliable calculations. The time needed to perform a QMERA calculation is only a fraction of the time needed to do the same calculation with pure DFT, but reaction energetics are within a few percent.