17 citations · 30 across the 4 of their papers we have counts for
4 papers
Parametrization of Non-Bonded Force Field Terms for Metal-Organic Frameworks Using Machine Learning Approach
Vadim V. Korolev, Yurii M. Nevolin, Thomas A. Manz +1
The enormous structural and chemical diversity of metal-organic frameworks (MOFs) forces researchers to actively use simulation techniques on an equal footing with experiments. MOF…
Comment on "Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development"
Thomas A. Manz
Verstraelen et al. (J. Chem. Theory Comput. 12 (2016) 3894-3912) recently introduced a new method for partitioning the electron density of a material into constituent atoms. Their…
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.…
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…