Selected works by our Chief Technical Officer, Joshua D. Hartman
Summary: We developed a novel algorithm that combines the environmental accuracy of crystalline modeling with the precision of hybrid density functionals. This method outperforms traditional plane-wave calculations, delivering a 31% accuracy improvement in predicting quadrupolar coupling constants for molecular solids.
Read PaperSummary: We validated a high-precision fragment-based method for modeling NMR spectra by successfully differentiating between subtle drug polymorphs with varying crystal structures. The approach correctly assigned experimental spectra with 1 ppm accuracy, establishing a powerful alternative to traditional periodic boundary calculations for characterizing molecular solids.
Read PaperSummary: We developed an advanced embedding technique (SCRMP) that significantly increases the accuracy of NMR chemical shift predictions in molecular crystals by better simulating the crystalline environment. The method proved particularly effective for challenging ${}^{17}$O predictions, successfully resolving the complex spectral assignment of $\gamma$-glycine. It offers a high-precision alternative to traditional periodic boundary calculations.
Read Paper