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physics.chem-ph2026
Many-body theory predictions of positron binding energies in five-membered heterocycles involving N, O, S and NH substituents
S. K. Gregg, D. G. Green
Positron binding energies and Dyson orbitals for five-membered heterocycles with N, O, S and NH substituents are predicted \emph{ab initio} via many-body theory. The positron-molec…
physics.chem-ph2026
Coupled cluster theory for positron binding in anions and polyatomic molecules
Rosario R. Riso, Jan Haakon M. Trabski, Federico Rossi +2
We present the positron coupled cluster singles and doubles (POS-CCSD) method to calculate positron binding energies in molecules. This framework treats electrons and positrons on…