Results 151 to 160 of about 17,128 (260)

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

Thermodynamic Insights on the Structure-Property Relationships in Substituted Benzenes: Are the Pairwise Interactions in Tri-Substituted Methyl-Nitro-Benzoic Acids Still Valid? [PDF]

Chempluschem
Silva Ferraz JM, Emel'yanenko VN, Zaitsau DH, Samarov AA, Brunetti B, Ciccioli A, Vecchio Ciprioti S, Verevkin SP.   +7 more
europepmc   +1 more source

Harnessing Machine Learning to Understand and Design Disordered Solids

Advanced Intelligent Discovery, EarlyView.
This review maps the dynamic evolution of machine learning in disordered solids, from structural representations to generative modeling. It explores how deep learning and model explainability transform property prediction into profound physical insight.
Muchen Wang, Yue Fan
wiley   +1 more source

Enhancing Interfacial Charge Transport in Gold Nanoparticle@Polyaniline Hybrids via N‐Heterocyclic Carbene Linkers

Angewandte Chemie, EarlyView.
An amino‐functionalized NHC‐Au complex is employed as a conductive molecular linker to couple large Au NPs with PANI, yielding Au NP@NHC‐PANI hybrids with an electronically well‐defined interface. SAMs of these hybrids reveal enhanced charge transport compared with Au NP@PANI.
Ningwei Sun, Haoran Zhang, Ziwei Zhou, Po Yuen Ho, Ilka Hermes, Yanfei Gao, Shivam Singh, Dmitry A. Ryndyk, Olga Guskova, Zhenyang Jia, Tathagata Chatterjee, Antoine E. Jimenez, Kaline Pagnan Furlan, Marina Sebastian, Christian Rossner, Stephan Link, Christy F. Landes, Yana Vaynzof, Andreas Fery, Franziska S.‐C. Lissel   +19 more
wiley   +2 more sources

Aqueous Solutions of Oil-Soluble Polyglycerol Esters: Structuring and Emulsifying Abilities. [PDF]

Molecules
Stanimirova R, Georgiev M, Danov K, Petkov J.   +3 more
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

Structurally Constrained Stibenium: Metallomimetic C−Si Bond Activation

Angewandte Chemie, EarlyView.
A structurally constrained stibenium cation supported by a 2,6‐bis(o‐carborano)pyridine pincer‐type ligand was prepared, and its preliminary reactivity toward silanes was investigated. Remarkably, Si−C bonds in silanes undergo activation via an oxidative‐addition‐type process at the cationic Sb center.
Donia Toami, Roman Dobrovetsky
wiley   +2 more sources

The master molecule that built biology: How water shaped the chemistry of life. [PDF]

Protein Sci
DiGiacomo J, Rose GD, Williams LD.
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

Consequences of Medium‐Pore Zeolite Constraints for Alkene Cracking—The Case of n‐Pentene

Angewandte Chemie, EarlyView.
Alkene cracking in medium‐pore zeolites is governed by a balance of enthalpic and entropic effects. Intrinsic barriers are quantified and shown to be lower than for alkanes due to stabilization of carbenium‐ion‐like transition states. Confinement and extra‐framework aluminum modulate reactivity by tuning transition‐state energetics, providing a ...
Ruixue Zhao, Stefan Schallmoser, Gary L. Haller, Maricruz Sanchez‐Sanchez, Johannes A. Lercher   +4 more
wiley   +2 more sources