ListarQF - Artículos por tema "Estructura electrónica"
Mostrando ítems 1-2 de 2
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Cross-conjugated isothianaphthene quinoids: a versatile strategy for controlling electronic structures
Yamamoto, Keitaro; Moles Quintero, Sergio; Jinnai, Seihou; Jeong, Eunjeong; Matsuo, Kyohei; Suzuki, Mitsuharu; Yamada, Hiroko; Casado-Cordon, Juan
; Ie, Yutaka[et al.] (RSC, 2022-02-22)
The elucidation of new structure–property relationships in π-conjugated molecules bearing quinoidal moieties is of relevance because of their use in organic electronics applications and their traditional assimilation as ... -
Electronic Structure of Nitrobenzene: A Benchmark Example of the Accuracy of the Multi-State CASPT2 Theory
Algarra-González, Manuel; Soto-Martin, Juan (ACS Publications, 2021-10-22)
The electronic structure of nitrobenzene (C6H5NO2) has been studied by means of the complete active space self-consistent field (CASSCF) and multi-state second-order perturbation (MS-CASPT2) methods. To this end, an ...