There is a significant need for improved tools to validate thermophysical quantities computed via molecular simulation. In this paper we present the initial version of a benchmark set of testing metho
Energetic materials play a crucial role in military and aerospace applications. However, the discovery and synthesis of novel energetic compounds still largely rely on traditional trial-and-error appr
This upload includes benchmark results presented in the article "rhodent: A Python package for analyzing real-time TDDFT response" by Jakub Fojt, Tuomas P. Rossi, and Paul Erhart, as well as the codes