Results 171 to 180 of about 93,015 (287)

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

A multicomponent reaction platform towards multimodal near-infrared BODIPY dyes for STED and fluorescence lifetime imaging. [PDF]

RSC Chem Biol, 2022
Fernandez A, Kielland N, Makda A, Carragher NO, González-García MC, Espinar-Barranco L, González-Vera JA, Orte A, Lavilla R, Vendrell M.   +9 more
europepmc   +1 more source

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

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

Elucidating the Multicomponent Reaction Pathway of 2‑Pyrrolidone Synthesis. [PDF]

ACS Omega
Dueñas-Deyá A, Cordero-Rivera RE, Martínez-Vázquez M.   +2 more
europepmc   +1 more source

Study and application of graphene oxide in the synthesis of 2,3-disubstituted quinolines via a Povarov multicomponent reaction and subsequent oxidation. [PDF]

RSC Adv, 2022
Caputo S, Kovtun A, Bruno F, Ravera E, Lambruschini C, Melucci M, Moni L.   +6 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

Catalytic Enantioselective Multicomponent Reactions of Sulfoxonium Ylides Enabled by a Formal Rearrangement—A Versatile Entry to Enantioenriched α‐Sulfanyl Carbonyl Compounds

Angewandte Chemie, EarlyView.
A catalytic network embedding a formal rearrangement enables the first catalytic enantioselective multicomponent reaction (MCR) of sulfur ylides. In the presence of a bulky chiral phosphoric acid, the reaction combines sulfoxonium ylides, aldehydes and thiols, and affords synthetically versatile β‐hydroxy‐α‐sulfanyl carbonyl compounds in ...
Nicolò Santarelli, Pietro Pecchini, Nunzio Matera, Andrea Pellegrini, Riccardo Fabbri, Irati Celada Cubero, Leire Navarro Rubio, Cristina Di Pietro, Andrea Mazzanti, Mariafrancesca Fochi, Luca Bernardi   +10 more
wiley   +2 more sources

Kinetics and Mechanism of the Enantioselective Passerini Multicomponent Reaction Catalyzed by Chiral Ionic Liquids. [PDF]

ACS Omega
Santos J, De Castro PP, Passos STA, Ferreira VCR, Machado F, Araújo DM, Dos Santos HF, Neto BAD, Amarante GW.   +8 more
europepmc   +1 more source

Visible-light-induced one-pot synthesis of sulfonic esters via multicomponent reaction of arylazo sulfones and alcohols. [PDF]

RSC Adv, 2022
Luu TG, Bui TT, Kim HK.
europepmc   +1 more source