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The last 5 uploaded publications
Predicting Phosphorescence Rates of Light Organic Molecules Using Time-Dependent Density Functional Theory and the Path Integral Approach to Dynamics
Bernardo de Souza, Giliandro Farias, Frank Neese, Róbert Izsák (2019). Predicting Phosphorescence Rates of Light Organic Molecules Using Time-Dependent Density Functional Theory and the Path Integral Approach to Dynamics. Journal of Chemical Theory and Computation, 15(3), pp. 1896-1904, DOI: 10.1021/acs.jctc.8b00841.
Article353 days agoEfficient simulation of overtones and combination bands in resonant Raman spectra
Bernardo de Souza, Giliandro Farias, Frank Neese, Róbert Izsák (2019). Efficient simulation of overtones and combination bands in resonant Raman spectra. The Journal of Chemical Physics, 150(21), DOI: 10.1063/1.5099247.
Article353 days agoNew Boron(III) Blue Emitters for All‐Solution Processed OLEDs: Molecular Design Assisted by Theoretical Modeling
Cristian A. M. Salla, Jéssica Teixeira dos Santos, Giliandro Farias, Adailton J. Bortoluzi, Sergio F. Curcio, Thiago Cazati, Róbert Izsák, Frank Neese, Bernardo de Souza, Ivan H. Bechtold (2019). New Boron(III) Blue Emitters for All‐Solution Processed OLEDs: Molecular Design Assisted by Theoretical Modeling. European Journal of Inorganic Chemistry, 2019(17), pp. 2247-2257, DOI: 10.1002/ejic.201900265.
Article353 days agoNew Boron(III) Blue Emitters for All‐Solution Processed OLEDs: Molecular Design Assisted by Theoretical Modeling
Cristian A. M. Salla, Jéssica Teixeira dos Santos, Giliandro Farias, Adailton J. Bortoluzi, Sergio F. Curcio, Thiago Cazati, Róbert Izsák, Frank Neese, Bernardo de Souza, Ivan H. Bechtold (2019). New Boron(III) Blue Emitters for All‐Solution Processed OLEDs: Molecular Design Assisted by Theoretical Modeling. European Journal of Inorganic Chemistry, 2019(17), pp. 2246-2246, DOI: 10.1002/ejic.201900419.
Article353 days agoCCDC 1872766: Experimental Crystal Structure Determination
Cristian A. M. Salla, Jéssica Teixeira dos Santos, Giliandro Farias, Adailton J. Bortoluzi, Sergio F. Curcio, Thiago Cazati, Róbert Izsák, Frank Neese, Bernardo de Souza, Ivan H. BechtoldCCDC 1872766: Experimental Crystal Structure Determination. , DOI: https://doi.org/10.5517/ccdc.csd.cc20vrtg.
Dataset233 days ago