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
AI-Assisted Design of Chemically Recyclable Polymers for Food Packaging. [PDF]
Polymers (Basel)Phan BK +11 more
europepmc +1 more source
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 +6 more
wiley +1 more source
Aromatic amino acid-metal ion interactions: comparative effects of alkali and Zn<sup>2+</sup> on acidity and coordination behavior via QM studies. [PDF]
Amino AcidsKalhor S, Fattahi A.
europepmc +1 more source
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 +2 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 SciDiGiacomo J, Rose GD, Williams LD.
europepmc +1 more source
Clotrimazole‐loaded PLGA microparticles for local drug delivery to the vagina: Shape does matter
Animal Models and Experimental Medicine, EarlyView.Clotrimazole‐loaded PLGA microparticles for intravaginal delivery. Abstract Background Intravaginal drug administration is the most promising strategy for treating vaginal infections to protect women's health, such as vulvovaginal candidiasis (VVC). However, conventional vaginal formulations in the clinic face challenges such as drug leakage and low ...
Yanyu Li +8 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 +4 more
wiley +2 more sources
Effect of Gamma Radiation on the Chemical Structure and Physical Properties of Poly(butylene adipate-co-terephthalate). [PDF]
Polymers (Basel)Marcos Rios D +5 more
europepmc +1 more source