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183 related items for PubMed ID: 26051338

  • 1. Critical analysis of spectral solvent shifts calculated by the contemporary PCM approaches of a representative series of charge-transfer complexes between tetracyanoethylene and methylated benzenes.
    Budzák Š, Mach P, Medved' M, Kysel' O.
    Phys Chem Chem Phys; 2015 Jul 21; 17(27):17618-27. PubMed ID: 26051338
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  • 5. Theoretical investigation of electron transfer transition in tetracyanoethylene-contained organic complexes.
    Li XY, Hu CX.
    J Comput Chem; 2002 Jul 15; 23(9):874-86. PubMed ID: 11984849
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  • 8. Theoretical study of electronic absorptions in aminopyridines - TCNE CT complexes by quantum chemical methods, including solvent.
    Mach P, Juhász G, Kyseľ O.
    J Mol Model; 2013 Nov 15; 19(11):4639-50. PubMed ID: 22566155
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  • 9. Excited State Geometries and Vertical Emission Energies of Solvated Dyes for DSSC: A PCM/TD-DFT Benchmark Study.
    Bernini C, Zani L, Calamante M, Reginato G, Mordini A, Taddei M, Basosi R, Sinicropi A.
    J Chem Theory Comput; 2014 Sep 09; 10(9):3925-33. PubMed ID: 26588536
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  • 10. Spectroscopy of nitrophenolates in vacuo: effect of spacer, configuration, and microsolvation on the charge-transfer excitation energy.
    Brøndsted Nielsen S, Brøndsted Nielsen M, Rubio A.
    Acc Chem Res; 2014 Apr 15; 47(4):1417-25. PubMed ID: 24673172
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  • 12. Comparison of polarizable continuum model and quantum mechanics/molecular mechanics solute electronic polarization: study of the optical and magnetic properties of diazines in water.
    Manzoni V, Lyra ML, Coutinho K, Canuto S.
    J Chem Phys; 2011 Oct 14; 135(14):144103. PubMed ID: 22010694
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  • 13. Excited state properties of 7-hydroxy-4-methylcoumarin in the gas phase and in solution. A theoretical study.
    Georgieva I, Trendafilova N, Aquino A, Lischka H.
    J Phys Chem A; 2005 Dec 29; 109(51):11860-9. PubMed ID: 16366637
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  • 16. Conformational effects on the lowest excited states of benzoyl-pyrrolopyridazine: insights from PCM time-dependent DFT.
    Maftei D, Zbancioc G, Humelnicu I, Mangalagiu I.
    J Phys Chem A; 2013 Apr 18; 117(15):3165-75. PubMed ID: 23527600
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  • 18. Modelling absorption and emission of a meso-aniline-BODIPY based dye with molecular mechanics.
    de Jong F, Feldt M, Feldt J, Harvey JN.
    Phys Chem Chem Phys; 2018 May 30; 20(21):14537-14544. PubMed ID: 29766176
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