7 citations · 11 across the 5 of their papers we have counts for
7 papers
Capturing Multireference Excited States by Constrained DFT
Nell Karpinski, Pablo Ramos, Michele Pavanello
The computation of excited electronic states with commonly employed (approximate) methods is challenging, typically yielding states of lower quality than the corresponding ground s…
Ab-initio structure and dynamics of supercritical CO2
Wenhui Mi, Pablo Ramos, Jack Maranhao +1
Green technologies rely on green solvents and fluids. Among them, supercritical CO2 already finds many important applications. The molecular level understanding of the dynamics and…
Static Correlation Density Functional Theory
Pablo Ramos, Michele Pavanello
Over the years, several schemes have been proposed to describe multireference systems with Kohn-Sham Density Functional Theory. Problematic is the combination of two aspects: the K…
Probing Charge Transfer Dynamics in a Single Iron Tetraphenylporphyrin Dyad Adsorbed on an Insulating Surface
Pablo Ramos, Marc Mankarious, Michele Pavanello +1
Although the dynamics of charge transfer (CT) processes can be probed with ultimate lifetime resolution, the helplessness to control CT at the nanoscale constitutes one of the most…
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…
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…
Quantifying Environmental Effects on the Decay of Hole Transfer Couplings in Biosystems
Pablo Ramos, Michele Pavanello
In the past two decades, many research groups worldwide have tried to understand and categorize simple regimes in the charge transfer of such biological systems as DNA. Theoretical…