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physics.chem-ph2023★ 14 cited
Many-body Theory Calculations of Positron Binding to Halogenated Hydrocarbons
J. P. Cassidy, J. Hofierka, B. Cunningham +3
Positron binding energies in halogenated hydrocarbons are calculated \emph{ab initio} using many-body theory. For chlorinated molecules, including planars for which the interaction…
physics.chem-ph2022★ 9 cited
Binding energies of molecular solids from fragment and periodic approaches
J. Hofierka, J. Klimes
We calculate binding energies of four molecular solids using the Hartree-Fock (HF) and second-order Møller-Plesset perturbation theory (MP2). We obtain the energies within many-bod…