Results 161 to 170 of about 17,342 (289)

Halogen-dependent electronic regulation of reactivity and acetylcholinesterase recognition in halomethyl acetates: a predictive DFT-docking framework. [PDF]

J Comput Aided Mol Des
Dahham Abed Abed M, M Saeed Younus Tahhan O, Muhsin Mohammed Youns Fto A, Kebiroğlu MH, Bulut N.   +4 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

Synthesis of Cyclopropene‐Modified Fatty Acids Allows Single‐Cell Quantification of Uptake by Immune Cells

Angewandte Chemie, EarlyView.
Cyclopropene fatty acids have been made that allow the study of fatty acid uptake in complex mixtures of immune cells with single cell resolution and combined with metabolic and proteomic analysis so that for the first time nutrient uptake can be correlated to the phenotype of single immune cell.
Luuk Reinalda, Graham A. Heieis, Laura Bogue Edgerton, Kristine Bertheussen, Diana Torres‐García, Marouane el Boujadayni, Kas Steuten, Jeroen M. Punt, Wouter P. F. Driever, Connor Corrigan, Xinyuan Wang, Bart Everts, David Finlay, Mario van der Stelt, Sander I. van Kasteren   +14 more
wiley   +2 more sources

Impact of Single Halogen Atom Substitutions on Antiviral Profile of Inhibitors Targeting SARS-CoV‑2 Main Protease. [PDF]

ACS Omega
Bulut H, Higashi-Kuwata N, Ogata-Aoki H, Hayashi H, Takamune N, Kishimoto N, Das D, Li M, Wlodawer A, Misumi S, Tamamura H, Mitsuya H.   +11 more
europepmc   +1 more source

Halogens and the chemistry of the free troposphere

, 2004
International audienceThe role of halogens in both the marine boundary layer and the stratosphere has long been recognized, while their role in the free troposphere is often not considered in global chemical models. However, a careful examination of free-
Lary, D. J.
core  

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

Mechanochemistry Meets Catalysis: Metal Complexes for Greener Organic Transformations

Angewandte Chemie, EarlyView.
Mechanochemistry is redefining metal catalysis by controlling catalyst formulation, speciation, and deployment. This Review shows how milling, LAG, RAM, and TSE enable rapid metal‐complex assembly, distinctive catalytic manifolds, and scalable synthesis beyond solution chemistry.
Sourav Behera, Francesco Basoccu, Andrea Porcheddu   +2 more
wiley   +2 more sources

Single-Atom Tuning of Structural and Optoelectronic Properties in Halogenated Anthracene-Based Covalent Organic Frameworks. [PDF]

ACS Omega
Paliušytė K, Fuchs L, Xu Z, Liu K, Roztocki K, Sun S, Zipse H, Hartschuh A, Ortmann F, Schneider J.   +9 more
europepmc   +1 more source

Photocatalytic Lignin Depolymerization and Cross‐Coupling With Alcohols to Produce Unsymmetric Aromatic Diols

Angewandte Chemie, EarlyView.
A photocatalytic approach for efficient one‐pot direct lignin depolymerization and subsequent cross‐coupling with alcohols for the production of unsymmetrical aromatic diols has been demonstrated. ABSTRACT Conversion of lignin into chemical products typically involves two separate steps, such as depolymerization and subsequent upgrading of monomers ...
Hongji Li, Jialing Ma, Xiaoling Wan, Yumei Liu, Chaofeng Zhang, Xiaoqin Si, Xiaojun Shen, Rajenahally V. Jagadeesh   +7 more
wiley   +2 more sources

Sulfinylnitrenes via Chemoselective S-N Bond Cleavage: Design, Synthesis, and Applications. [PDF]

Org Lett
Kafle P, Mukherjee R, Yasuda S, Sharma I.   +3 more
europepmc   +1 more source