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20032022
most citedEnsemble Density Functional Theory of Neutral and Charged Excitations

48 citations · 157 across the 10 of their papers we have counts for

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Showing 2009 · cond-mat.mtrl-sciShow all

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cond-mat.mtrl-sci2009★ 8 cited

Intramolecular charge ordering in the multi molecular orbital system (TTM-TTP)I_3

Marie-Laure Bonnet, Vincent Robert, Masahisa Tsuchiizu +2

Starting from the structure of the (TTM-TTP)I_3 molecular-based material, we examine the characteristics of frontier molecular orbitals using ab initio (CASSCF/CASPT2) configuratio…