News

Advanced algorithm to study catalysts on material surfaces could lead to better batteries
A new algorithm opens the door for using artificial intelligence and machine learning to study the interactions that happen ...
Chromatography Online2d
Analyzing Isobutane Oxidation Reaction Products Using GC–MS
A gas chromatography–mass spectrometry-based approach was created and optimized to analyze reaction products of partial isobutane oxidation.
Infrared spectroscopy captures detailed structure and action of organocatalyst in real time
In a collaborative effort, researchers at the University of Amsterdam and the HFML-FELIX institute in Nijmegen have been able ...
C&EN3mon
Exhaustive Identification of Feasible Pathways of the Reaction Catalyzed by a Catalyst with Multiactive Sites via a Highly Effective Graph-Theoretic Algorithm: Application to ...
Hitherto, no attempt has been made to identify exhaustively feasible pathways for any mechanism of a given reaction catalyzed by a catalyst with multiactive ... by resorting to the inordinately ...
東京工業大学10mon
Building Blocks for the Future: Enantioselective [2+2+1] Cycloaddition Reactions with Rhodium Catalysis
In a study published in the journal Nature Synthesis, a research team led by Professor Ken Tanaka from Tokyo Institute of Technology developed a rhodium (Rh)-catalyzed enantioselective [2+2+1] ...
GitHub1y
This is a repository for the paper entitled "Integrating Multi-Task Graph Neural Network and DFT Calculations for Site-Selectivity Prediction of Arenes and Mechanistic ...
The site-selectivity classification task is optimized alongside with two molecular property regression tasks of reaction substrates (arene and ... of training the MT-GNN model using the ...
Frontiers1y
Selective glucose electro-oxidation catalyzed by TEMPO on graphite felt
2015). In this mechanism, the TEMPO molecule is oxidized by transferring two electrons toward the carbon felt electrode; the oxidized form of TEMPO then catalyzes the oxidation reaction of the ...