Quantum chemical calculations for over 200,000 organic radical species and 40,000 associated closed-shell molecules
Sign Up to like & getrecommendations! Published in 2020 at "Scientific Data"
DOI: 10.1038/s41597-020-00588-x
Abstract: The stabilities of radicals play a central role in determining the thermodynamics and kinetics of many reactions in organic chemistry. In this data descriptor, we provide consistent and validated quantum chemical calculations for over 200,000… read more here.
Keywords: organic radical; quantum chemical; closed shell; chemistry ... See more keywords
GW approximation for open-shell molecules: a first-principles study
Sign Up to like & getrecommendations! Published in 2021 at "New Journal of Physics"
DOI: 10.1088/1367-2630/ac1bf3
Abstract: A prerequisite to characterize magnetic materials is the capability to describe systems containing unpaired electrons. In this study, we benchmark the one-shot GW (G 0 W 0) on top of different unrestricted mean-field solutions for… read more here.
Keywords: open shell; approximation open; correlation; shell ... See more keywords
Magnetic configurations of open-shell molecules on metals: The case of CuPc and CoPc on silver
Sign Up to like & getrecommendations! Published in 2019 at "Physical Review Materials"
DOI: 10.1103/physrevmaterials.3.086002
Abstract: For nanostructured interfaces between open-shell molecules and metal surfaces that involve charge transfer upon adsorption, the investigation of molecular magnetic properties is an interesting yet difficult task, because in principle different magnetic configurations with distinct… read more here.
Keywords: open shell; magnetic configurations; magnetic properties; cupc copc ... See more keywords