# Charge separation: From the topology of molecular electronic transitions to the dye/semiconductor interfacial energetics and kinetics Source: [Charge separation: From the topology of molecular electronic transitions to the dye/semiconductor interfacial energetics and kinetics]() Collection index: [llms.txt]() Data updated: 2025-10-25T00:23:50.854Z Authors: Thibaud Etienne, Mariachiara Pastore Published: 2018-11-26T17:32:19.000Z ## Abstract Charge separation properties, that is the ability of a chromophore, or a chromophore/semiconductor interface, to separate charges upon light absorption, are crucial characteristics for an efficient photovoltaic device. Starting from this concept, we devote the first part of this book chapter to the topological analysis of molecular electronic transitions induced by photon capture. Such analysis can be either qualitative or quantitative, and is presented here in the framework of the reduced density matrix theory applied to single-reference, multiconfigurational excited states. The qualitative strategies are separated into density-based and wave function-based approaches, while the quantitative methods reported here for analysing the photoinduced charge transfer nature are either fragment-based, global or statistical. In the second part of this chapter we extend the analysis to dye-sensitized metal oxide surface models, discussing interfacial charge separation, energetics and electron injection kinetics from the dye excited state to the semiconductor conduction band states. ## Recorded benchmark results A research result applies to its stated dataset, split, metric and evaluation configuration. Compare like-for-like settings, preserve the metric's unit and direction, and distinguish paper-reported results from independent reproduction. The best result recorded here is not a claim of exhaustive, current global coverage. ## Original sources and implementation [Original paper]() [PDF]()