Bonding Analyses in the Broad Realm of Intermetallics: Understanding the Role of Chemical Bonding in the Design of Novel Materials

LS Reitz, J Hempelmann, PC Müller… - Chemistry of …, 2024 - ACS Publications
The design of solids with tailored material properties requires a thorough understanding of
their electronic structures. Examining the latter typically includes chemical-bonding …

Fragment Orbitals Extracted from First-Principles Plane-Wave Calculations

PC Müller, N Schmit, L Sann, S Steinberg… - Inorganic …, 2024 - ACS Publications
Decomposing extended structures into smaller, molecular, even functional groups or simple
fragments has a long tradition in chemistry because it allows for understanding certain …

Chemical Concepts in Solids

PC Müller, D Schnieders… - … Through Theory and …, 2024 - books.google.com
Even in the twenty-first century, a newcomer to the field of solid-state chemistry or the
quantum chemistry of the solid state will sooner or later witness several astonishing schisms …