Program:
15.00-15.15: coffee & cake in the foyer
15.15-16.15: scientific talk in Auditorium I

Speaker: Professor Dr. Richard Dronskowski, Chair of Solid-State and Quantum Chemistry, RWTH Aachen University, Aachen, Germany

Abstract:
The current objects of modern materials science (mostly elements, a plethora of oxides, a few nitrides) are chemically ancient, often stemming from the late 19th or early 20th century. Largely unnoticed, however, part of modern solid-state chemistry has shifted its focus, for example, towards complex anions such as the carbodiimide (NCN2−) unit which allows, by metathesis instead of “shake-and-bake”, for metastable, yet inert materials never seen before. These form the material basis for novel properties and applications, impossible to carry out by standard compounds.
To proceed more rationally and scientifically, investigating whatever kind of materials by quantum-chemical analyses is a worthwhile goal allowing for understanding their properties in terms of atoms and bonds, not simply by “total energy”. While most periodic quantum-mechanical calculations are carried out by the plane-wave pseudopotential combination, the LOBSTER quantum-chemical suite bridges the wide gap towards local orbitals and further chemical – in addition to physical – insight. This strategy will be demonstrated by various molecular and solid-state chemical-bonding problems.