Fig. 4: Screenshot of the graphical user interface HERON, which implements the QMG interactive exploration of reaction paths for subsequent (non-interactive) automated refinement.
From: Nanoscale chemical reaction exploration with a quantum magnifying glass
A Molecular complex of propylene, molecular hydrogen, and the active site of the MOF catalyst HKUST-1 with one copper nucleus replaced by rhodium. The green transparent spheres mark the selected QM region in the quantum mechanical/molecular mechanical (QM/MM) model. Real-time structure manipulations can be carried out directly within this window steered either by a computer mouse or by a haptic device. B The electronic energies associated with every new structure produced are continuously monitored. C The system-focused atomistic model (SFAM) force field can be parametrized within HERON and the QM region can be changed on-the-fly, either by manual selection or by the automated algorithm introduced in Ref. 33 and applied in section 2.1.
