Results 141 to 150 of about 76,878 (276)

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

Passerini multicomponent reactions

, 2015
Peer ...
Marqués-López, Eugenia, Herrera, Raquel P.   +1 more
openaire   +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

Accelerated Discovery‐to‐Unveiling of High‐Performance and Affordable Ammonia Electrode Process by Human–Machine Collaboration Framework

Angewandte Chemie, EarlyView.
By employing dimensionally reduced reaction descriptors, a human–machine collaboration framework for efficient electrochemical nitrate reduction to NH3 electrocatalysts screening is established and drastically shorten the discovery timeframe. A new kinetic model is established in combination with a rotating ring‐disk electrode, unveiling the pivotal ...
Yingying Cheng, Masaki Takeguchi, Abraham Castro Garcia, Ken Sakaushi   +3 more
wiley   +2 more sources

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

Alcohol‐Directed Carboamination of Conjugated Enynes

Angewandte Chemie, EarlyView.
The first general three‐component intermolecular Pd‐catalyzed carboamination of conjugated enynes enables the coupling of anilines and aryl triflates to produce functionalized allenic amines, utilizing a native alcohol directing group to control regioselectivity.
Helena Solé‐Àvila, Duncan K. Brownsey, Hugo Senelle, Jerome Waser   +3 more
wiley   +2 more sources

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

Out‐of‐Equilibrium Supramolecular Assembly Sustained by Photocatalysis

Angewandte Chemie, EarlyView.
Catalysis sustains structure: A Pt(II) supramolecular photocatalyst persists in a far‐from‐equilibrium state only as long as it remains photocatalytically active. Without ongoing catalytic activity, the system irreversibly relaxes into a thermodynamically stable but inactive state (PtB). Catalysis is essential for sustaining its structure.
E. Pelorosso, M. Scaccaglia, A. Fortunato, D. Alessi, F. Arcudi, A. Aliprandi   +5 more
wiley   +2 more sources

Recent advances in the application of magnetic nanocatalysts in multicomponent reactions. [PDF]

RSC Adv, 2023
Veisi H, Pirhayati M, Mohammadi P, Tamoradi T, Hemmati S, Karmakar B.   +5 more
europepmc   +1 more source

A review of reaction rates and thermodynamic and transport properties for an 11-species air model for chemical and thermal nonequilibrium calculations to 30000 K [PDF]

Reaction rate coefficients and thermodynamic and transport properties are reviewed and supplemented for the 11-species air model which can be used for analyzing flows in chemical and thermal nonequilibrium up to temperatures of 3000 K.
Gupta, Roop N., Lee, Kam-Pui, Thompson, Richard A., Yos, Jerrold M.   +3 more
core   +1 more source