Results 171 to 180 of about 2,123,596 (289)

Data‐Guided Photocatalysis: Supervised Machine Learning in Water Splitting and CO2 Conversion

Advanced Intelligent Discovery, EarlyView.
This review highlights recent advances in supervised machine learning (ML) for photocatalysis, emphasizing methods to optimize photocatalyst properties and design materials for solar‐driven water splitting and CO2 reduction. Key applications, challenges, and future directions are discussed, offering a practical framework for integrating ML into the ...
Paul Rossener Regonia, Christian Mark Pelicano   +1 more
wiley   +1 more source

White‐Light‐Mediated Imidazole Catalysis Toward Terpene‐Based Thermosets

Angewandte Chemie, EarlyView.
White‐light irradiation enables the photoinitiator‐free curing of fully bio‐based terpene epoxy–anhydride systems. A light‐induced switch in epoxide ring‐opening selectivity leads to colorless, transparent thermosets with enhanced thermomechanical performance, revealing an unexpected pathway for sustainable terpene‐based network formation.
Chenxi Zhang, Sandra Olivero, Alice Mija, Véronique Michelet   +3 more
wiley   +2 more sources

Ultrasound-assisted synthesis of benzazole-based imidate derivatives: a DFT investigation of the thermodynamic stability and electronic properties of the synthesized products. [PDF]

RSC Adv
Ahmadi Y, Nematpour M, Qasemnazhand M.
europepmc   +1 more source

Hydration Behavior of Tricalcium Silicate in Seawater Relevant Salt Systems: A Hybrid Study with the Aid of Machine Learning

Advanced Intelligent Discovery, EarlyView.
The hydration behavior of C3S in seawater‐relevant solutions is studied based on experiments, boundary nucleation and growth (BNG) modeling, and machine learning. The main ions included in seawater modify hydration mechanisms, with MgCl2 showing the strongest acceleration effect at the same concentration.
Yanjie Sun, Chen Zhang, Ting Zhang, Mengze Hong, Peiliang Shen, Chi Sun Poon, Gang Li   +6 more
wiley   +1 more source

Polyproline: A Synthetic Polypeptide With Unique Properties

Angewandte Chemie, EarlyView.
Poly‐L‐proline is a unique polypeptide distinguished by its well‐defined secondary structures and unusual thermal behavior. This mini review highlights recent advances in the synthesis of poly‐L‐proline by N‐carboxyanhydride (NCA) polymerization, the formation of structurally defined architectures and nanostructures, and emerging strategies that ...
Rosanna Le Scouarnec, Josué M. Galindo, Colin Bonduelle, Andreas Heise   +3 more
wiley   +2 more sources

Accurate Solution-Phase Thermodynamics via Composite Quantum Chemistry and Machine Learning: Application to Biomass Decomposition. [PDF]

J Comput Chem
Fujinami M, Okubo A, Ogo S, Onda A, Nakai H.   +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

Record Dissymmetry in Vibrational Optical Activity: Combining Vibronic Coupling and Aggregation in Cobalt(II) Camphorate Complexes

Angewandte Chemie, EarlyView.
The cobalt(II) bis(trifluoroacetylcamphorate) scaffold exhibits versatile coordination chemistry with solvent‐driven ligand exchange and geometrical rearrangements, associated with unique chiroptical properties. Microcrystalline suspension of [Co(tfc)2(CH3CN)2] revealed the largest VCD dissymmetry factor ever reported (g ≈ 0.2 at 1600 cm−1), arising ...
Gianmarco Papi, Massimo Guelfi, Stefano Zacchini, Fabio Marchetti, Gennaro Pescitelli   +4 more
wiley   +2 more sources

Functionalized TiO2 Catalysts: Revolutionary Candidate for Low‐Temperature MgH2 and Prospects for Intelligent Integration

Advanced Intelligent Discovery, EarlyView.
Recent advances in TiO2 modification strategies: structure regulation and composite engineering for improved activity and functionality. TiO2 has emerged as a pivotal catalyst for enhancing MgH2, a high‐capacity solid‐state hydrogen storage material, owing to its structural versatility.
Xiaopeng Chu, Jinghao Wang, Haojie Shi, Chuanxin Peng, Jiacheng Qi, Ge Gao, Guoquan Na, Haibo Yu, Kela Xiao, Gangqiang Wu, Zhendong Yao   +10 more
wiley   +1 more source

Short Sb···Sb Contacts in Polymorphic Tris(p‐Tolyl)Antimony: A Hallmark of Organoantimony(III) Solid‐State Chemistry?

Angewandte Chemie, EarlyView.
Discovery of polymorphism in solid tris(p‐tolyl)antimony(III) highlighted short, direct antimony‐antimony contacts, with interatomic separation shorter than the sum of the van der Waals radii, and calculated interaction energy of ca. 26 kJ mol−1 that includes a significant dispersion component.
Imogen Suh, Michael Ferguson, Filip Topić, Fu‐Qiang Gong, Mihails Arhangelskis, Hatem M. Titi, D. Scott Bohle, Vinko Nemec, Levente Kiss, Andrew J. Morris, Cristian Silvestru, Dominik Cinčić, Tomislav Friščić   +12 more
wiley   +2 more sources