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Unravelling carbene moiety role in the N-heterocyclic carbene-phosphinidenes coordination chemistry: bonding and reactivity in gold chemistry
Guillaume Thiam, Leonardo Belpassi, Paola Belanzoni
The coordination properties of the emerging class of N-heterocyclic carbene-phosphinidene (NHCP) ligands have been reported to be strongly affected by the carbene (NHC) moiety, but…
eT 2.0: An efficient open-source molecular electronic structure program
Sarai Dery Folkestad, Eirik F. Kjønstad, Alexander C. Paul +34
The eT program is an open-source electronic structure program with emphasis on performance and modularity. As its name suggests, the program features extensive coupled cluster capa…
A comprehensive theory for relativistic polaritonic chemistry: a four components ab initio treatment of molecular systems coupled to quantum fields
Guillaume Thiam, Riccardo Rossi, Henrik Koch +2
We present a new ab initio approach to study molecules containing heavy atoms strongly interacting with quantum fields in optical devices. The theory has been derived from the rela…