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The last 5 uploaded publications
An overlap fitted chain of spheres exchange method
Róbert Izsák, Frank Neese (2011). An overlap fitted chain of spheres exchange method. The Journal of Chemical Physics, 135(14), DOI: 10.1063/1.3646921.
Article301 days agoPredicting 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.
Article296 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.
Article296 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.
Article296 days agoTowards a pair natural orbital coupled cluster method for excited states
Achintya Kumar Dutta, Frank Neese, Róbert Izsák (2016). Towards a pair natural orbital coupled cluster method for excited states. The Journal of Chemical Physics, 145(3), DOI: 10.1063/1.4958734.
Article296 days ago