Viewing profile — jnwei

Orbital energies, or other solutions from the Schrodinger equation, would probably help the prediction if they were included as inputs. If you were to do this, you'd have to be a l…

For predicting of reactions using computers, there are several methods out there, some of which use physical (quantum mechanics) calculations. Each reaction can take a long time to…

We are definitely considering it. In fact the next iteration of this project will be in collaboration with Wiley ChemPlanner and their database of reactions.

This is Jennifer, another of the authors. You're absolutely right about the graphical abstract figure. For this first paper, we used very simple rules to generate our data set of r…