Results 181 to 190 of about 26,762 (251)

Access to Corrole-Appended Persubstituted Benzofurans by a Multicomponent Reaction: The Dual Role of p-Chloranil. [PDF]

Org Lett, 2020
Nowak-Król A, Koszarna B, Krzeszewski M, Lohrey TD, Arnold J, Gryko DT.   +5 more
europepmc   +1 more source

Self‐Driving Laboratory Optimizes the Lower Critical Solution Temperature of Thermoresponsive Polymers

Advanced Intelligent Discovery, EarlyView.
A low‐cost, self‐driving laboratory is developed to democratize autonomous materials discovery. Using this "frugal twin" hardware architecture with Bayesian optimization, the platform rapidly converges to target lower critical solution temperature (LCST) values while self‐correcting from off‐target experiments, demonstrating an accessible route to data‐
Guoyue Xu, Renzheng Zhang, Tengfei Luo
wiley   +1 more source

Comparison of DeePMD, MTP, GAP, ACE and MACE Machine‐Learned Potentials for Radiation‐Damage Simulations: A User Perspective

Advanced Intelligent Discovery, EarlyView.
The authors evaluated six machine‐learned interatomic potentials for simulating threshold displacement energies and tritium diffusion in LiAlO2 essential for tritium production. Trained on the same density functional theory data and benchmarked against traditional models for accuracy, stability, displacement energies, and cost, Moment Tensor Potential ...
Ankit Roy, Ram Devanathan, Sarah Allec, Giridhar Nandipati, Andrew M. Casella, David J. Senor, Duane D. Johnson, Ganesh Balasubramanian, Ayoub Soulami   +8 more
wiley   +1 more source

Autonomous AI‐Driven Design for Skin Product Formulations

Advanced Intelligent Discovery, EarlyView.
This review presents a comprehensive closed‐loop framework for autonomous skin product formulation design. By integrating artificial intelligence‐driven experiment selection with automated multi‐tiered assays, the approach shifts development from trial‐and‐error to intelligent optimisation.
Yu Zhang, Yongrui Xiao, Chunlin Chen, Dimitrios Tsaoulidis, Kai Yang, Tao Chen   +5 more
wiley   +1 more source

Accelerating Discovery of Organic Molecular Crystals via Materials Informatics and Autonomous Experiments

Advanced Intelligent Discovery, EarlyView.
Materials informatics and autonomous experimentation are transforming the discovery of organic molecular crystals. This review presents an integrated molecule–crystal–function–optimization workflow combining machine learning, crystal structure prediction, and Bayesian optimization with robotic platforms.
Takuya Taniguchi, Kazuki Ishizaki, Ryo Fukasawa   +2 more
wiley   +1 more source

Supramolecular Polymerization and Morphological Transformation of Dynamic Helical Poly(Phenylacetylene)s via Chain‐End Host–Guest Interactions

Angewandte Chemie, EarlyView.
A helical polymer whose chain ends are connected through pillar[5]arene‐based host–guest interactions translates molecular helicity into supramolecular morphology. Solvent‐triggered helicity inversion accompanied by changes in chain rigidity switches the supramolecular architecture between cyclic and rigid‐rod nanostructures.
Tatsuya Nishimura, Haru Nozue, Feng Li, Tomoki Ogoshi, Katsuhiro Maeda   +4 more
wiley   +2 more sources

Prediction‐Guided Two‐Step Solid‐State Exploration of Unknown Pseudo‐Ternary Oxides

Advanced Intelligent Discovery, EarlyView.
Prediction‐guided selection combined with two‐step solid‐state exploration enables efficient search of unknown pseudo‐ternary oxides. Broad robotic slurry screening followed by manual single‐phase isolation leads to the discovery of a new oxide, Ba5SnV6O22, showing how data‐guided experiments connect unexplored composition regions to new materials ...
Hiroyuki Hayashi
wiley   +1 more source

Interfacial Fluorinated Ion Crowding Enables Reversible Zinc Metal Batteries

Angewandte Chemie, EarlyView.
Unlike conventional single‐anion electrolytes with limited interfacial regulation, interfacial F‐ion crowding enables dense occupation of the inner Helmholtz plane through cooperative fluorinated anions, thereby generating a fluorine‐rich interface that excludes water, homogenizes Zn2+ nucleation, promotes Zn (100)‐oriented deposition, and enables ...
Xinyu Zhang, Jitao Shang, Ruwei Chen, Jianrui Feng, Hang Yang, Jingyi Wang, Fei Guo, Shuhui Li, Zijuan Du, Peie Jiang, Xiaoxia Guo, Wei Zhang, Jie Chen, Hongzhen He, Xuan Gao, Zhenjing Jiang, Bing Wang, Yuhang Dai, Guanjie He   +18 more
wiley   +2 more sources

Copper-catalyzed multicomponent reaction of β-trifluoromethyl β-diazo esters enabling the synthesis of β-trifluoromethyl N,N-diacyl-β-amino esters. [PDF]

Beilstein J Org Chem
Du Y, Mei H, Makarem A, Javahershenas R, Soloshonok VA, Han J.   +5 more
europepmc   +1 more source

Generative and Experimental Validation of High Refractive Index Polymers via Domain Knowledge Approach with Small Data

Advanced Intelligent Discovery, EarlyView.
This research demonstrates that the combination of domain knowledge–based multiple regression, multi‐objective Bayesian optimization, and generative models is a suitable prediction tool for candidates of high refractive index polymers, even with the constraints in the model trained on limited data. The experimental validation can reproduce the proposed
Takuya Yokoo, Seigo Watanabe, Hana Matsunaga, Kenichi Oyaizu   +3 more
wiley   +1 more source