Virtual screening is becoming a ground-breaking tool for molecular discovery due to the exponential growth of available computer time and constant improvement of simulation and machine learning techniques. We report an integrated organic functional material design process that incorporates theoretical insight, quantum chemistry, cheminformatics, machine learning, industrial expertise, organic synthesis, molecular characterization, device fabrication and optoelectronic testing. After exploring a search space of 1.6 million molecules and screening over 400,000 of them using time-dependent density functional theory, we identified thousands of promising novel organic light-emitting diode molecules across the visible spectrum. Our team collaboratively selected the best candidates from this set. The experimentally determined external quantum efficiencies for these synthesized candidates were as large as 22%.

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This paper presents a novel structure-preserving image decomposition operator called bilateral texture filter. As a simple modification of the original bilateral filter [Tomasi and Manduchi 1998], it performs local patch-based analysis of texture features and incorporates its results into the range filter kernel. The central idea to ensure proper texture/structure separation is based on patch shift that captures the texture information from the most representative texture patch clear of prominent structure edges. Our method outperforms the original bilateral filter in removing texture while preserving main image structures, at the cost of some added computation. It inherits well-known advantages of the bilateral filter, such as simplicity, local nature, ease of implementation, scalability, and adaptability to other application scenarios.

We present a non-photorealistic rendering technique that automatically delivers a stylized abstraction of a photograph. Our approach is based on shape/color filtering guided by a vector field that describes the flow of salient features in the image. This flow-based filtering significantly improves the abstraction performance in terms of feature enhancement and stylization. Our method is simple, fast, and easy to implement. Experimental results demonstrate the effectiveness of our method in producing stylistic and feature-enhancing illustrations from photographs.

It has been challenging to find stable blue organic light emitting diodes (OLEDs) that rely on thermally activated delayed fluorescence (TADF). Lack of stable host materials well‐fitted to the TADF emitters is one of the critical reasons. The most popular host for blue TADF, bis[2‐(diphenylphosphino)phenyl] ether oxide (DPEPO), leads to unrealistically high maximum external quantum efficiency. DPEPO is however an unstable material and has a poor charge transporting ability, which in turn induces an intrinsic short OLED operating lifespan. Here, an alternative host material is introduced which educes the potential efficiency and device lifespan of given TADF emitters with the appropriateness of replacing the most popular host material, DPEPO, in developing blue TADF emitters. It simultaneously provides much longer device lifespan and higher external quantum efficiency at a practical brightness due to its high material stability and electron‐transport‐type character well‐fitted for hole‐transport‐type TADF emitters.

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The aggregation behavior of biodegradable amphiphilic poly(aspartic acid) (PASP) derivatives containing long alkyl chains was characterized by size, interfacial properties, and aggregate formation. The polymers were synthesized by thermal condensation and aminolysis by alkylamine, followed by hydrolysis of the remaining succinimide units in the polymer backbone. The polymers formed self-aggregates by ultrasonication. Strong hydrophobic interaction by a higher amount of grafted alkyl chains induced higher aqueous stability of the self-aggregates. Bending of the stiff PASP backbone and strong association of alkyl chains were considered to be major competitive factors for determining aqueous stability. An aqueous solution of PASP-C18 was not surface-active due to physical cross-linker nature of octadecyl chains, while dodecyl and hexadecyl chains with higher chain flexibility showed surface-active properties. CAC calculated from fluorescence excitation spectra showed logarithmically decreasing behavior as DS of alkyl chains.

We present a non-photorealistic rendering technique to transform color images and videos into painterly abstractions. It is based on a generalization of the Kuwahara filter that is adapted to the local shape of features, derived from the smoothed structure tensor. Contrary to conventional edge-preserving filters, our filter generates a painting-like flattening effect along the local feature directions while preserving shape boundaries. As opposed to conventional painting algorithms, it produces temporally coherent video abstraction without extra processing. The GPU implementation of our method processes video in real-time. The results have the clearness of cartoon illustrations but also exhibit directional information as found in oil paintings.