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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.
Article169 days agoAn improved chain of spheres for exchange algorithm
Benjamin Helmich‐Paris, Bernardo de Souza, Frank Neese, Róbert Izsák (2021). An improved chain of spheres for exchange algorithm. The Journal of Chemical Physics, 155(10), DOI: 10.1063/5.0058766.
Article169 days agoOn the theoretical prediction of fluorescence rates from first principles using the path integral approach
Bernardo de Souza, Frank Neese, Róbert Izsák (2018). On the theoretical prediction of fluorescence rates from first principles using the path integral approach. The Journal of Chemical Physics, 148(3), DOI: 10.1063/1.5010895.
Article169 days agoQuantum computing in pharma: A multilayer embedding approach for near future applications
Róbert Izsák, Christoph Riplinger, Nick S. Blunt, Bernardo de Souza, Nicole Holzmann, Ophelia Crawford, Joan Camps, Frank Neese, Patrick Schöpf (2022). Quantum computing in pharma: A multilayer embedding approach for near future applications. Journal of Computational Chemistry, 44(3), pp. 406-421, DOI: 10.1002/jcc.26958.
Article169 days agoRedesigning donor–acceptor Stenhouse adduct photoswitches through a joint experimental and computational study
Romain Berraud‐Pache, Eduardo Santamaría‐Aranda, Bernardo de Souza, Giovanni Bistoni, Frank Neese, Diego Sampedro, Róbert Izsák (2021). Redesigning donor–acceptor Stenhouse adduct photoswitches through a joint experimental and computational study. Chemical Science, 12(8), pp. 2916-2924, DOI: 10.1039/d0sc06575g.
Article169 days ago