Results 181 to 190 of about 22,587 (278)

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

Enthalpy-Entropy Trade-Off Underlies Geometric Isomer Selectivity in Histamine H₁ Receptor-Doxepin Interaction. [PDF]

ACS Med Chem Lett
Kaneko H, Nagatoishi S, Tsumoto K, Ando T, Shiroishi M.   +4 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

Electrolyte coordination environments in wide-temperature aqueous metal batteries: mechanisms and design strategies. [PDF]

Chem Sci
Zhang J, Liu T, Dong X, Chen Z, Tang B, Bu F, Li H, Zhou Z, Chao D, Zhao R.   +9 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

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, Jingting Luo, Shitao Zou, Xin Zhang, Zhen Wang, Ziwen Jiang, Jingjie Wang, Zhaoxia Liu, Zhimin Zhou   +8 more
wiley   +1 more source

Hydrogen Isotope Exchange in Pyridine Catalyzed by an Iron(II) Imido Complex: Counterion‐Directed Regioselectivity

Angewandte Chemie, EarlyView.
Anionic high‐spin iron(II) imido complexes are catalysts for the hydrogen isotope exchange (HIE) reaction with pyridine as the substrate. The alkali metal counter‐cation plays critical roles in activating the substrate and facilitating deuteration. These complexes catalyze site‐selective α‐, α,β,γ‐, and β,γ‐deuteration of pyridine, where the counter ...
Bin Feng, Guorong Li, Yafei Gao, Nobuyuki Yamamoto, Maren Pink, Qian Peng, Jeremy M. Smith   +6 more
wiley   +2 more sources

Cyanopyridinium-Based Ionic Liquids and Their Mixtures for Ethylene and Ethane Separation. [PDF]

ACS Sustain Chem Eng
McCalmont SH, Simon G, Gunaratne HQN, Costa Gomes M, Wilkins DM, Holbrey JD, Moura L.   +6 more
europepmc   +1 more source

Natural Aging of Biomaterials in Ambient and Physiological Environments

Advanced NanoBiomed Research, EarlyView.
Biomaterials used in biomedical applications can change their physical properties over time, even under ambient and physiological conditions. This review highlights key studies on the natural aging of materials ranging from soft hydrogels to metals and ceramics, emphasizing how time‐dependent changes influence function and performance.
Shuyu Zhang, Anne E. Staples
wiley   +1 more source