Accurate and rapid prediction of pKa of transition metal complexes: semiempirical quantum chemistry with a data-augmented approach

Data-augmented high-throughput QM approach to compute pKa of transition metal hydride complexes with hDFT accuracy and low cost.

Towards accurate and precise positions of hydrogen atoms bonded to heavy metal atoms

Positions and anisotropic thermal motion of H-Atoms bound to heavy atoms in transition-metal hydride complexes were successfully refined using Hirshfeld Atom Refinement (HAR) against low resolution X-ray diffraction data.

Physical insights into mechanistic processes in organometallic chemistry: an introduction

Mechanistic studies of late transition metal hydride homogeneous catalysts – 3d versus 4d metals.

Electrocatalytic hydrogen evolution with gallium hydride and ligand-centered reduction

GaIII porphyrin is active for electrocatalytic hydrogen evolution with unusual features, including ligand-centered electron transfer and formation of post-transition metal hydride.