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您的检索式：作者名="Paulette Clancy"
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| 1 | Efficient search of compositional space for hybrid organic-inorganic perovskites via Bayesian optimization显示文摘Accelerated searches,made possible by machine learning techniques,are of growing interest in materials discovery.A suitable case involves the solution processing of components that ultimately form thin films of solar cell materials known as hybrid organic–inorganic perovskites(HOIPs).The number of molecular species that combine in solution to form these films constitutes an overwhelmingly large“compositional”space(at times,exceeding 500,000 possible combinations).Selecting a HOIP with desirable characteristics involves choosing different cations,halides,and solvent blends from a diverse palette of options.An unguided search by experimental investigations or molecular simulations is prohibitively expensive.In this work,we propose a Bayesian optimization method that uses an application-specific kernel to overcome challenges where data is scarce,and in which the search space is given by binary variables indicating whether a constituent is present or not.We demonstrate that the proposed approach identifies HOIPs with the targeted maximum intermolecular binding energy between HOIP salt and solvent at considerably lower cost than previous state-of-the-art Bayesian optimization methodology and at a fraction of the time(less than 10%)needed to complete an exhaustive search.We find an optimal composition within 15±10 iterations in a HOIP compositional space containing 72 combinations,and within 31±9 iterations when considering mixed halides(240 combinations).Exhaustive quantum mechanical simulations of all possible combinations were used to validate the optimal prediction from a Bayesian optimization approach.This paper demonstrates the potential of the Bayesian optimization methodology reported here for new materials discovery. | Henry C.Herbol Weici Hu Peter Frazier Paulette Clancy Matthias Poloczek | 2018 | npj Computational Materials2018，，1： | 2 |
| 2 | Pentacene-based nanorods on Au(111) single crystals: Charge transfer, diffusion, and step-edge barriers显示文摘我们调查二 4 代用品 pentacenes 的 nanorod 集会,也就是(2,3-X 2-9,10-Y 2 ) 有 X = Y = OCH3 (拖把) 并且与 X = F 的代替的 pentacenes, Y = OCH3 (MOPF ) ,在 Au (111 ) 上成年单个晶体。由基于紫外光电子光谱学, X 光检查光电子光谱学,和 X 光检查吸收使用一条多技术途径,我们为在黄金的接口屏蔽的起诉转移发现证据。而且, MOP 和 MOPF nanorods 显示出不平的表面形态学,它与原子力量显微镜学被调查。我们使用分子的模拟技术调查精力充沛的障碍到散开并且穿越步边在 nanorod 粗糙上估计他们的影响。我们发现对一个平台上的表面散开的障碍是各向异性的并且他们的方向在这些材料赞成 nanorods 的形成。 | Sabine-Antonia Savu Sabine Abb Simon Schundelmeier Jonathan D. Saathoff James M. Stevenson Christina Tonshoff Holger F. Bettinger Paulette Clancy M. Benedetta Casu Thomas Chasse | 2013 | Nano Research2013，6，6： | 0 |
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