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DFTB Parametrization at the Example of Platinum—Implementation, Validation and Practical Considerations

open access: yesJournal of Computational Chemistry, Volume 47, Issue 7, March 15, 2026.
Development and comprehensive validation of 3ob‐compatible DFTB3 parameters for platinum, enabling efficient and reliable simulations of a wide range of Pt‐containing systems. ABSTRACT Practical considerations for the parametrization of the transition metal platinum within the third‐order density‐functional tight‐binding (DFTB3) method are presented ...
Felix R. S. Purtscher   +4 more
wiley   +1 more source

Quantum Emitters in Hexagonal Boron Nitride: Principles, Engineering and Applications

open access: yesAdvanced Functional Materials, Volume 36, Issue 20, 9 March 2026.
Quantum emitters in hexagonal boron nitride have emerged as a promising candidate for quantum information science. This review examines the fundamentals of these quantum emitters, including their level structures, defect engineering, and their possible chemical structures.
Thi Ngoc Anh Mai   +8 more
wiley   +1 more source

Fractional Skyrmion Tubes in Chiral‐Interfaced 3D Magnetic Nanowires

open access: yesAdvanced Functional Materials, Volume 36, Issue 20, 9 March 2026.
In chiral 3D helical magnetic nanowires, the coupling between the geometric and magnetic chirality provides a way to create topological spin states like vortex tubes. Here, it is demonstrated how the breaking of this coupling in interfaced 3D nanowires of opposite chirality leads to even more complex topological spin states, such as fractional ...
John Fullerton   +11 more
wiley   +1 more source

Tuning Electrochemical Properties of Metal‐Free Covalent Organic Frameworks Through Hydrogen‐Bonding Interactions

open access: yesAdvanced Functional Materials, Volume 36, Issue 19, 5 March 2026.
Hydrogen‐bonding engineering in hydrazone‐linked covalent organic frameworks enhances metal‐free oxygen reduction reaction catalysis by simultaneously optimizing hydrophilicity, oxygen affinity, and active site environments. Abstract Accurately identifying and enhancing catalytic activity in metal‐free, carbon‐based electrocatalysts remains a ...
Zhongping Li   +10 more
wiley   +1 more source

Light‐Driven Reconfigurable Logic in a Monolithic Perovskite Device via Nonlinear Photoresponse Switching

open access: yesAdvanced Materials, Volume 38, Issue 14, 6 March 2026.
This study demonstrates a monolithic perovskite OELG device that performs all eight logic operations, including XOR and XNOR, without external bias. Enabled by trap‐engineered MAPbI3:PLL and dual photogates, it achieves reconfigurable logic and parallel decoding of amplitude–frequency signals, supporting scenario‐configured logic‐level separation for ...
Dante Ahn   +13 more
wiley   +1 more source

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