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Effect of nitrogen functional groups on competitive adsorption between toluene and water vapor onto nitrogen-doped spherical resorcinol-formaldehyde resin-based activated carbon
In: Environmental science and pollution research: ESPR, Band 29, Heft 56, S. 85257-85270
ISSN: 1614-7499
Corrigendum to "Effect of aging treatment on the microstructure and mechanical properties of Al-3.02Mg-0.2Sc-0.1Zr alloy printed by selective laser melting" [Mater. Des. 168 (2019) 107668]
In: Materials and design, Band 245, S. 113236
ISSN: 1873-4197
Thermally stable piezoelectric sensors for quantitative pressure sensing based on linear piezoelectric zinc oxide thin films
In: Materials and design, Band 235, S. 112466
ISSN: 1873-4197
Identifying structure–absorption relationships and predicting absorption strength of non-fullerene acceptors for organic photovoltaics
Non-fullerene acceptors (NFAs) are excellent light harvesters, yet the origin of their high optical extinction is not well understood. In this work, we investigate the absorption strength of NFAs by building a database of time-dependent density functional theory (TDDFT) calculations of ∼500 π-conjugated molecules. The calculations are first validated by comparison with experimental measurements in solution and solid state using common fullerene and non-fullerene acceptors. We find that the molar extinction coefficient (εd,max) shows reasonable agreement between calculation in vacuum and experiment for molecules in solution, highlighting the effectiveness of TDDFT for predicting optical properties of organic π-conjugated molecules. We then perform a statistical analysis based on molecular descriptors to identify which features are important in defining the absorption strength. This allows us to identify structural features that are correlated with high absorption strength in NFAs and could be used to guide molecular design: highly absorbing NFAs should possess a planar, linear, and fully conjugated molecular backbone with highly polarisable heteroatoms. We then exploit a random decision forest algorithm to draw predictions for εd,max using a computational framework based on extended tight-binding Hamiltonians, which shows reasonable predicting accuracy with lower computational cost than TDDFT. This work provides a general understanding of the relationship between molecular structure and absorption strength in π-conjugated organic molecules, including NFAs, while introducing predictive machine-learning models of low computational cost. ; J. N., J. Y., D. P., M. A., F. E., and E. R. thank the European Research Council for support under the European Union's Horizon 2020 research and innovation program (Grant Agreement No. 742708 and 648901). The authors at ICMAB acknowledge financial support from the Spanish Ministry of Science and Innovation through the Severo Ochoa" Program for Centers of Excellence in R&D ...
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