Results 301 to 310 of about 114,347 (402)

Integration of response surface methodology (RSM), machine learning (ML), and artificial intelligence (AI) for enhancing properties of polymeric nanocomposites‐A review

open access: yesPolymer Composites, Volume 46, Issue 15, Page 13591-13627, 20 October 2025.
AI/ML and RSM‐Driven Optimization of Polymeric Nanocomposites for Enhanced Properties. Abstract This review elucidates the amalgamation of machine learning (ML), artificial intelligence (AI), and response surface methodology (RSM) for the optimization of fabrication and the enhancement of the properties of polymeric nanocomposites.
Yasir Raza   +9 more
wiley   +1 more source

LMCT‐Driven Iron Photocatalysis: Mechanistic Insights and Synthetic Applications

open access: yesChemistry – A European Journal, Volume 31, Issue 58, October 16, 2025.
LMCT‐driven iron photocatalysis: This review discusses recent developments in ligand‐to‐metal charge transfer (LMCT)‐driven iron photocatalysis, emphasizing mechanistic insights and diverse synthetic applications. By classifying Fe(III)–L bond homolysis pathways, it highlights iron's potential as a sustainable alternative to precious metals for radical‐
Amrita Chaudhuri   +4 more
wiley   +1 more source

Metal‐Complexes Biomimetic of Metallo‐β‐Lactamases

open access: yesEuropean Journal of Inorganic Chemistry, Volume 28, Issue 29, October 16, 2025.
Representation of a dinuclear Zn2+ complex, with one cation coordinated by nitrogen‐based ligands (blue‐colored pincer) and the other by nitrogen‐, oxygen‐, and sulfur‐based ligands (blue, red, yellow‐colored pincer). Both sites coordinate a μ‐hydroxo ligand involved in hydrogen bonds.
Morane Beaumet   +3 more
wiley   +1 more source

Choose Your Level Wisely: Assessing Density Functionals and Dispersion Corrections for Metal Carbonyl Compounds

open access: yesJournal of Computational Chemistry, Volume 46, Issue 27, 15 October 2025.
Evaluation of 54 functional/dispersion approaches for Mn(I) and Re(I) carbonyls shows that meta‐GGA and hybrid meta‐GGA functionals, particularly TPSSh(D3zero) and r2SCAN(D3BJ/D4), achieve the best balance of accuracy and efficiency, reproducing geometries, CO stretching frequencies, and energetics consistent with DLPNO‐CCSD(T).
Vinícius Glitz   +4 more
wiley   +1 more source

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