Results 121 to 130 of about 5,368 (184)

Synthesis and Magnetism of Co 2 III $_{2}^{III}$ Co 5 II $_{5}^{II}$ and Co 2 III $_{2}^{III}$ Co 6 II $_{6}^{II}$ Complexes, and the Role of the Free Choice of Local Coordinate Frames for Interpreting Magnetic Parameters

open access: yesEuropean Journal of Inorganic Chemistry, Volume 29, Issue 12, 24 April 2026.
In order to rationalise the magnetic properties of a newly synthesised Co2III$_{2}^{III}$Co6II$_{6}^{II}$ coordination cluster it was found essential to exploit the freedom to choose the local coordinate frames for describing the high‐spin CoII centres.
Joscha Nehrkorn   +5 more
wiley   +1 more source

Does Aromaticity Drive Metal Cation Binding to Nanographenes? Insights Into Regioselectivity and Cation‐π$$ \pi $$ Bonding

open access: yesJournal of Computational Chemistry, Volume 47, Issue 10, 15 April 2026.
Aromaticity of a ring by itself does not explain the binding energies of alkali and alkaline earth metal cations with nanographenes, but when combined with the Fukui function, it does. ABSTRACT Nanographenes, a subclass of polycyclic aromatic hydrocarbons (PAHs), have attracted significant interest due to their unique electronic properties and broad ...
Omkar Charapale   +3 more
wiley   +1 more source

Robust Inverse Material Design With Physical Guarantees Using the Voigt‐Reuss Net

open access: yesInternational Journal for Numerical Methods in Engineering, Volume 127, Issue 7, 15 April 2026.
ABSTRACT We apply the Voigt‐Reuss net, a spectrally normalized neural surrogate introduced in [38], for forward and inverse mechanical homogenization with a key guarantee that all predicted effective stiffness tensors satisfy Voigt‐Reuss bounds in the Löwner sense during training, inference, and gradient‐driven optimization.
Sanath Keshav, Felix Fritzen
wiley   +1 more source

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