The design of functional and sustainable materials requires a detailed understanding of the material properties and degradation mechanisms. In particular, the design of fully biodegradable polymers could allow a quick and controlled decomposition of materials before they accumulate in the environment…
Anharmonische Effekte spielen eine wichtige Rolle in der Infrarot (IR)-Spektroskopie und in der thermochemischen Analyse von Gasen, Flüssigkeiten und Feststoffen. Eine gängige Methode in der theoretischen Schwingungsspektroskopie von Molekülen und Molekülclustern ist die Normalmodenanalyse, die zwar…
With more and more accurate electronic structure methods at hand, the inclusion of anharmonic effects in the post-processing of such data towards thermochemical properties is the next step. In this context, the description of anharmonicity has been an important topic of physical chemistry and chemical…
Cambridge: The Royal Society of Chemistry, 2024-08-26