We present an interpretation of Fermi‐orbital descriptors (FODs) and argue that these
descriptors carry chemical bonding information. We show that a bond order derived from …

In this work we summarize a symbiotic approach to combine experimental and theoretical
investigations for the derivation of high quality thermodynamic data for the description of …

Recently, Trepte et al.[J. Chem. Phys., vol. 155, 2021] pointed out the importance of
analyzing dipole moments in the Fermi-Löwdin orbital (FLO) self-interaction correction (SIC) …

Silicon shows great promise as a high-capacity material for Li-ion battery negative
electrodes, with a theoretical specific capacity ten times higher than graphite. In this study …

In electronic structure methods such as density functional theory (DFT) or closely related
methods like self-interaction corrections (SIC), eg, utilizing Fermi-Löwdin orbitals …

Owing to their excellent theoretical capacity, Li-Si alloys have been extensively investigated
as potential Lithium-ion batteries. Knowledge of the mechanical, acoustical, and optical …