Results 141 to 150 of about 15,945 (209)

Single‐source precursor synthesis of a compositionally complex early transitional metal nitride (V, Nb, Ta, Mo, W)Nx and its high temperature stability

open access: yesInternational Journal of Applied Ceramic Technology, Volume 23, Issue 1, February 2026.
Abstract Compositionally complex transitional metal nitrides are an interesting class of ceramics with superior chemical, thermal, and mechanical stability, with a high potential in ultra‐high temperature applications and catalysis. The exceptionality in the properties may partly be explained as a consequence of their high configuration entropy ...
Dharma Teja Teppala   +8 more
wiley   +1 more source

Local‐Hybrid Functional With a Composite Local Mixing Function Built From a Neural Network and a Strong‐Correlation Model

open access: yesJournal of Computational Chemistry, Volume 47, Issue 3, 30 January 2026.
A new local hybrid functional, LH25nP, is reported, that uses a neural‐network local mixing function for the position‐dependence of exact‐exchange admixture trained with a human‐designed strong‐correlation factor. It thereby escapes the usual zero‐sum game between delocalization and static‐correlation errors.
Artur Wodyński, Martin Kaupp
wiley   +1 more source

AIMNet2‐NSE: A Transferable Reactive Neural Network Potential for Open‐Shell Chemistry

open access: yesAngewandte Chemie, Volume 138, Issue 5, 28 January 2026.
AIMNet2‐NSE enables accurate modeling of open‐shell radical chemistry through neural spin‐charge equilibration (NSE). This machine learning interatomic potential predicts radical reaction energies, barriers, and spin‐crossing events with near‐DFT accuracy while offering five orders of magnitude computational speedup, making high‐throughput exploration ...
Bhupalee Kalita   +7 more
wiley   +1 more source

Switchable Reactivities of Metalated Phosphasilenes Regulated by Reversible 1,2‐Metal Migration

open access: yesAngewandte Chemie, Volume 138, Issue 5, 28 January 2026.
We develop novel strategies for the facile synthesis of anionic phosphasilenes in the forms of both P‐metalation and Si‐metalation. The P‐metalated phosphasilene displays a pronounced π‐bond‐driven reactivity toward robust inert molecules, whereas the Si‐metalated analogue behaves as a silylene equivalent via a retro‐1,2‐silver migration.
Huaiyuan Zhu   +6 more
wiley   +1 more source

Oxidative Addition of Aryl Bromides at Palladium(I) to form Palladium(III) Complexes. [PDF]

open access: yesAngew Chem Int Ed Engl
Bouley BS   +4 more
europepmc   +1 more source

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