作者: Vishwesh Venkatraman , Sailesh Abburu , Bjørn Kåre Alsberg
DOI: 10.1039/C5CP04624F
关键词: Applicability domain 、 Dye-sensitized solar cell 、 Evolutionary algorithm 、 Open-circuit voltage 、 Quantitative structure–activity relationship 、 Biological system 、 Nanotechnology 、 Density functional theory 、 Chemistry 、 Short circuit 、 Ab initio
摘要: The design and discovery of novel molecular structures with optimal properties has been an ongoing effort for materials scientists. This field has in general been dominated by experiment driven trial-and-error approaches that are often expensive and time-consuming. Here, we investigate if a de novo computational design methodology can be applied to the design of coumarin-based dye sensitizers with improved properties for use in Grätzel solar cells. To address the issue of synthetic accessibility of the designed compounds, a fragment …