7 citations · 11 across the 5 of their papers we have counts for
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cond-mat.mtrl-sci2015
A critical look at methods for calculating charge transfer couplings fast and accurately
Pablo Ramos, Marc Mankarious, Michele Pavanello
We present here a short and subjective review of methods for calculating charge transfer couplings. Although we mostly focus on Density Functional Theory, we discuss a small subset…
physics.chem-ph2015
Performance of Frozen Density Embedding for Modeling Hole Transfer Reactions
Pablo Ramos, Markos Papadakis, Michele Pavanello
We have carried out a thorough benchmark of the FDE-ET method for calculating hole transfer couplings. We have considered 10 exchange-correlation functionals, 3 non-additive kineti…