17 citations · 30 across the 4 of their papers we have counts for
Showing 2015Show all
2 papers · 1 filter
physics.chem-ph2015
Computationally Designed Zirconium Organometallic Catalyst for Direct Epoxidation of Alkenes without Allylic H Atoms: Aromatic Linkage Eliminates Formation of Inert Octahedral Complexes
Bo Yang, Thomas A. Manz
We used density functional theory to computationally design a Zr organometallic catalyst for selectively oxidizing substrates using molecular oxygen as oxidant without coreductant.…
physics.chem-ph2015★ 13 cited
DDEC6: A Method for Computing Even-Tempered Net Atomic Charges in Periodic and Nonperiodic Materials
Thomas A. Manz, Nidia Gabaldon Limas
Net atomic charges (NACs) are widely used in all chemical sciences to concisely summarize key information about the partitioning of electrons among atoms in materials. Although wid…