| 2019 | Cristian AM Salla, Jéssica Teixeira dos Santos, Giliandro Farias, Adailton J Bortoluzi, Sergio F Curcio, Thiago Cazati, Róbert Izsák, Frank Neese, Bernardo de Souza, Ivan Bechtold: New Boron (III) blue emitters for all?solution processed OLEDs: molecular design assisted by theoretical modeling. In: European Journal of Inorganic Chemistry, 2019, |
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| 2019 | Sara Coelho, Felipe Silveira de Souza Schneider, Daniela C de Oliveira, Guilherme Tripodi, Marcos Nogueira Eberlin, Giovanni F Caramori, Bernardo de Souza, Josiel B Domingos: On the mechanism of palladium (II)-mediated uncaging reactions of propargylic substrates. In: ACS Catalysis, 2019, 3792 |
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| 2019 | Cristian AM Salla, Giliandro Farias, Mathieu Rouzières, Pierre Dechambenoit, Fabien Durola, Harald Reinhart Bock, Bernardo de Souza, Ivan H Bechtold: Persistent solid?state phosphorescence and delayed fluorescence at room temperature from a twisted hydrocarbon. In: Angewandte Chemie International Edition, 2019, |
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| 2019 | Bernardo de Souza, Giliandro Farias, Frank Neese, Robert Izsak: Predicting Phosphorescence Rates of Light Organic Molecules Using Time-Dependent Density Functional Theory and the Path Integral Approach to Dynamics. In: Journal of chemical theory and computation, 2019, |
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| 2018 | A. Sen, B. de Souza, L. M. J. Huntington, M. Krupi?ka, F. Neese, R. Izsák: An efficient pair natural orbital based configuration interaction scheme for the calculation of open-shell ionization potentials. In: Journal of Chemical Physics, 2018, 114108-1-114108-17 |
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| 2018 | Bernardo de Souza, Frank Neese, Robert Izsák: On the theoretical prediction of fluorescence rates from first principles using the path integral approach. In: Journal of Chemical Physics, 2018, 034104 |
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