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physics.chem-ph2019
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…
physics.chem-ph2018
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…
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…