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Influence of molecular geometry, exchange-correlation functional, and solvent effects in the modeling of vertical excitation energies in phthalocyanines using time-dependent density functional theory (TDDFT) and polarized continuum model TDDFT methods: can modern computational chemistry methods explain experimental controversies?
Nemykin VN, Hadt RG, Belosludov RV, Mizuseki H, Kawazoe Y. Nemykin VN, et al. Among authors: belosludov rv. J Phys Chem A. 2007 Dec 20;111(50):12901-13. doi: 10.1021/jp0759731. Epub 2007 Nov 16. J Phys Chem A. 2007. PMID: 18004829
Modular, homochiral, porous coordination polymers: rational design, enantioselective guest exchange sorption and ab initio calculations of host-guest interactions.
Dybtsev DN, Yutkin MP, Samsonenko DG, Fedin VP, Nuzhdin AL, Bezrukov AA, Bryliakov KP, Talsi EP, Belosludov RV, Mizuseki H, Kawazoe Y, Subbotin OS, Belosludov VR. Dybtsev DN, et al. Among authors: belosludov rv, belosludov vr. Chemistry. 2010 Sep 10;16(34):10348-56. doi: 10.1002/chem.201000522. Chemistry. 2010. PMID: 20730747
35 results