Results 231 to 240 of about 85,379 (320)

Machine Learning Accelerates Crystallization for Structure Determination

Angewandte Chemie, EarlyView.
Single‐crystal x‐ray diffraction (SCXRD) is often constrained by the difficulty of obtaining suitable crystals. Here, a machine learning‐accelerated co‐crystal discovery workflow is established for a crystalline mate strategy that achieves over 95% prediction accuracy and experimentally delivers 114 co‐crystals from 120 candidates.
Cui‐Zhou Luan, Xue‐Zhi Wang, Jian‐Guo Song, Yu Gu, Jing Wu, Ye‐Ting Wang, Jin‐Feng Liang, Jia‐Le Rao, Mo Xie, Jonathan R. Nitschke, Dan Li   +10 more
wiley   +2 more sources

Halogen Bond-Driven Ligand Displacement: Co-Crystal Lattice Versus Coordination Bonds. [PDF]

Chemistry
Torubaev YV, Shaashua O, Braunstein S, Pappo D.   +3 more
europepmc   +1 more source

Halogen-bonded capsules [PDF]

Acta Crystallographica Section A Foundations and Advances, 2017
openaire   +1 more source

Molecular Design and Interfacial Functions of Self‐Assembled Monolayers for Perovskite and Tandem Solar Cells

Advanced Energy Materials, EarlyView.
We identify two decisive levers for SAM interfaces: molecular design (carboxylic acid‐based, phosphonic acid, other anchoring chemistries, and polymeric SAMs) and mixing routes (co‐assembly, in situ assembly, pre‐ and post‐treatment). Coordinated tuning of headgroups and assembly pathways optimises energy alignment and film formation, suppresses ...
Jiaxu Zhang, Bochun Kang, Feng Yan
wiley   +1 more source

Evaluation of Azobenzene Ethers Carrying a Perhalogenated Moiety as Halogen Bond Donors by Cocrystallization with Nitrogen-Containing Acceptors. [PDF]

Cryst Growth Des
Kučas F, Posavec L, Bedeković N, Nemec V, Cinčić D.   +4 more
europepmc   +1 more source

Luminous Self-Assembled Fibers of Azopyridines and Quantum Dots Enabled by Synergy of Halogen Bond and Alkyl Chain Interactions. [PDF]

Molecules, 2022
Pan Y, Xue L, Chen Y, Hu Y, Sun Z, Mo L, Li L, Yu H.   +7 more
europepmc   +1 more source

Bayesian Optimization Guiding the Experimental Mapping of the Pareto Front of Mechanical and Flame‐Retardant Properties in Polyamide Nanocomposites

Advanced Intelligent Discovery, EarlyView.
Bayesian optimization enabled the design of PA56 system with just 8 wt% additives, achieving limiting oxygen index 30.5%, tensile strength 80.9 MPa, and UL‐94 V‐0 rating. Without prior knowledge, the algorithm uncovered synergistic effects between aluminum diethyl‐phosphinate and nanoclay.
Burcu Ozdemir, Miguel Hernández‐del‐Valle, Christina Schenk, De‐Yi Wang, Maciej Haranczyk   +4 more
wiley   +1 more source

Highly Reversible Aqueous Anode‐Free Cadmium–Bromine Batteries

Angewandte Chemie, EarlyView.
Cadmium and zinc anodes in aqueous electrolytes are compared, revealing that cadmium deposits smoothly with suppressed parasitic reactions and high metal utilization. Anode‐free cadmium–bromine batteries are then developed, where LiCl additive tunes the Cd2+ solvation structure to accelerate Cd2+ desolvation and plating kinetics.
Xun Zhao, Yilong Zhu, Qianru Chen, Rujiao Ma, Junnan Hao, Shi‐Zhang Qiao   +5 more
wiley   +2 more sources

Ultrahigh fluorescence efficiency via halogen-based bonding regulation in regioisomeric chloro-tetraphenylethylene derivatives

Zifeng Huang, Xiaohua Liu, Xiaoyang Zhao, Shiying Li, Fabien Silly, Xinrui Miao   +5 more
openalex   +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