Computer Modeling of Materials, Molecules, and their environment
R&D in chemistry and pharmaceuticals requires many expensive experiments.
Computer models are much faster and cheaper, but so far have not been able to include the molecular environments explicitly. A plethora of observations have shown the environment is critical and changes molecules and reactions.
Quantum transport models in physics and engineering regularly consider the environment. This is why quantum transport is golden standard in semiconductor R&D.
Quail introduces this standard to quantum chemistry.
We learned during several interdisciplinary projects quantum transport is unknown in chemistry and material science. In 2020, we transferred quantum transport models into chemistry and material predictions. Now, we can model millions of atoms on few CPUs resulting in quantitative agreements with experiments. This innovation will reduce the number of required experiments and provide significant cost saving.