C&EN

DFT Inquest on a 3d Transition Metal-Adsorbed Porphyrin Sheet for Spintronic and Optoelectronic Applications

Using density functional theory (DFT), the structural, electronic, magnetic, and optical properties of 3d transition metals (TMs) adsorbed on a porphyrin sheet (PS) made up of a 2-D covalent organic ...
PNAS

Atomic ionization: sd energy imbalance and Perdew–Zunger self-interaction correction energy penalty in 3d atoms

Contributed by John P. Perdew; received September 12, 2024; accepted January 23, 2025; reviewed by Filipp Furche, Robert O. Jones, and Hannes Jonsson Organometallic transition-metal complexes and ...
C&EN

MACE: Automated Assessment of Stereochemistry of Transition Metal Complexes and Its Applications in Computational Catalysis

Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. Computational chemistry pipelines typically commence with geometry generation, ...
Scientific Research Publishing

Y. Ohishi, S. Mitachi, T. Kanamori and T. Manabe, “Op- tical Absorption of 3d Transition Metal and Rare Earth Elements in Zirconium Fluoride Glasses,” Physics and Chemistry ...

ABSTRACT: Mixed alkali and alkaline earth oxide glasses of RO-Li2O-Na2O-K2O-B2O3(R = Zn, Mg, Sr and Ba) system were studied by electron paramagnetic resonance (EPR) and optical absorption spectroscopy ...