Departament de Fisicoquímica, Facultat de Farmàcia, Universitat de Barcelona , Av. Joan XXIII s/n, 08028 Barcelona, Spain.
Dipartimento di Chimica e Chimica Industriale, University of Pisa , via G. Moruzzi 13, 56124 Pisa, Italy.
Chem Rev. 2017 Jan 25;117(2):294-343. doi: 10.1021/acs.chemrev.5b00700. Epub 2016 Mar 9.
The design of optimal light-harvesting (supra)molecular systems and materials is one of the most challenging frontiers of science. Theoretical methods and computational models play a fundamental role in this difficult task, as they allow the establishment of structural blueprints inspired by natural photosynthetic organisms that can be applied to the design of novel artificial light-harvesting devices. Among theoretical strategies, the application of quantum chemical tools represents an important reality that has already reached an evident degree of maturity, although it still has to show its real potentials. This Review presents an overview of the state of the art of this strategy, showing the actual fields of applicability but also indicating its current limitations, which need to be solved in future developments.
设计最佳的光捕获（超）分子体系和材料是科学最具挑战性的前沿领域之一。理论方法和计算模型在这项艰巨的任务中起着至关重要的作用，因为它们可以为受自然光合作用生物启发的结构蓝图提供依据，这些蓝图可应用于新型人工光捕获器件的设计。在理论策略中，应用量子化学工具是一个重要的现实，它已经达到了明显的成熟度，尽管它仍需要展示其真正的潜力。这篇综述概述了该策略的最新进展，展示了其实际的应用领域，同时也指出了其当前的局限性，这需要在未来的发展中加以解决。
