Results 171 to 180 of about 469,475 (238)

Fast Microsecond Room‐Temperature Phosphorescence in Purely Organic Phosphors by Conformationally Directed Carbonyl Orientation

Angewandte Chemie, EarlyView.
Direction over magnitude—co‐directional twisting of two ester carbonyls (large φnet), rather than torsion magnitude alone, defines a DCO‐favored geometry associated with direct spin‐forbidden coupling and SOC‐mediated triplet intensity borrowing. Locking this motif into a cyclic phosphor preserves fast blue RTP in an amorphous PMMA film. ABSTRACT Metal‐
Jung‐Moo Heo, Jihyun Park, Yonghwan Kwon, Hochul Woo, Adam J. Matzger, Min Sang Kwon, Jinsang Kim   +6 more
wiley   +2 more sources

Supramolecular covalency of halogen bonds revealed by NMR contact shifts in paramagnetic cocrystals. [PDF]

Chem Sci
Sasikumar A, Novotný J, Chyba J, Kobera L, Marek R.   +4 more
europepmc   +1 more source

The Balance between Hydrogen Bonds, Halogen Bonds, and Chalcogen Bonds in the Crystal Structures of a Series of 1,3,4-Chalcogenadiazoles. [PDF]

Molecules, 2021
De Silva V, Averkiev BB, Sinha AS, Aakeröy CB.   +3 more
europepmc   +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

Chemical Inhibition of Pyocyanin Biosynthesis Attenuates Virulence of Pseudomonas aeruginosa

Angewandte Chemie, EarlyView.
Anti‐virulence strategies disarm pathogens rather than killing them directly. A β‐lactone reduces pyocyanin production without affecting growth. Chemical proteomics identified PqsC as the primary target via binding to Cys129. Crystallography revealed the binding mode, and SAR yielded a chloroacetamide inhibitor with improved enzymatic potency and anti ...
Wei Ding, Sebastian R. Borgert, Wulf Blankenfeldt, Stephan A. Sieber   +3 more
wiley   +2 more sources

Catalytic Oxidation of Carbon-Halogen Bonds by Water with H₂ Liberation. [PDF]

J Am Chem Soc
You C, Lu L, Milstein D.
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

Palladium‐Catalyzed Cross‐Coupling of Transiently Stable Heterocyclic Organolithiums

Angewandte Chemie, EarlyView.
Fast coupling outcompetes organolithium decomposition. Catalyst benchmarking enables transient pyridyl, quinolyl, indazolyl, and related organolithiums to participate in the Murahashi coupling, while continuous‐flow generation extends the approach to reagents too unstable for conventional batch handling.
Piyas Saha, Francisco José Aguilar Troyano, Soumitra Ghosh, Stephen G. Newman   +3 more
wiley   +2 more sources

Synthon Substitution via C-I···π and C-I···N Halogen Bonds in Cocrystals of Anthracene-Based Organic Semiconductor Isosteres. [PDF]

Cryst Growth Des
Bondarenko I, Ahuja S, Patrick BO, Campillo-Alvarado G.   +3 more
europepmc   +1 more source

Crystal Structure Prediction of Inorganic Materials: A Benchmark and Modern Evaluation

Advanced Intelligent Discovery, EarlyView.
Predicting a crystal’s structure from composition alone is a long‐standing challenge in materials discovery. The CSP180 benchmark of 180 inorganic crystals evaluates thirteen crystal structure prediction algorithms requiring no density functional theory (DFT) against DFT‐based baselines across twelve metrics.
Lai Wei, Sadman Sadeed Omee, Rongzhi Dong, Nihang Fu, Yuqi Song, Edirisuriya M. Dilanga Siriwardane, Meiling Xu, Ming Hu, Chris Wolverton, Jianjun Hu   +9 more
wiley   +1 more source