Jacob Holmes

NMR Structure Determination in Molecular Solids

Rich chemical understanding is critically important to understanding function in all chemical systems. Here, we show how the determination of complete three-dimensional structures can be improved and accelerated for materials at natural isotopic abundance using new experimental methods with >100 kHz MAS, machine-learned chemical shift predictions, and rapid assignment methods, to validate structures within hours. We highlight these advances with structure validation using only 1H-detected methods, the improvement of ShiftML to DFT accuracy, and the use of probabilistic methods for chemical shift assignment. The methods are combined to determine complete atomic-level structures of disordered molecular solids.

8:00 AM California or 11:00 AM Boston or 5:00 PM Paris or 8:30 PM Delhi