Turnitin
降AI改写
早检测系统
早降重系统
Turnitin-UK版
万方检测-期刊版
维普编辑部版
Grammarly检测
Paperpass检测
checkpass检测
PaperYY检测
Density functional theory for transition metals and transition metal chemistry
We introduce density functional theory and review recent progress in its application to
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …
Magnetic interactions in molecules and highly correlated materials: physical content, analytical derivation, and rigorous extraction of magnetic Hamiltonians
Magnetism is a phenomenon that has always captured the imagination of humans. Its
discovery in the western world is attributed to the ancient Greek civilization. More than 2500 …
discovery in the western world is attributed to the ancient Greek civilization. More than 2500 …
Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling
This review provides a detailed account of density functional theory (DFT) and its application
to the calculation of molecular properties of inorganic compounds. After introducing some …
to the calculation of molecular properties of inorganic compounds. After introducing some …
Nature of the Fe−O2 Bonding in Oxy-Myoglobin: Effect of the Protein
The nature of the Fe− O2 bonding in oxy-myoglobin was probed by theoretical
calculations:(a) QM/MM (hybrid quantum mechanical/molecular mechanical) calculations …
calculations:(a) QM/MM (hybrid quantum mechanical/molecular mechanical) calculations …
Consistent descriptions of metal–ligand bonds and spin-crossover in inorganic chemistry
Density functional theory (DFT) is today the unchallenged tool for routinely obtaining
molecular information on chemical stability, reactivity, and electronic structure across the …
molecular information on chemical stability, reactivity, and electronic structure across the …
Self-interaction corrections in density functional theory
Self-interaction corrections for Kohn-Sham density functional theory are reviewed for their
physical meanings, formulations, and applications. The self-interaction corrections get rid of …
physical meanings, formulations, and applications. The self-interaction corrections get rid of …
[PDF][PDF] First heterotrimetallic {3d-4d-4f} single chain magnet, constructed from anisotropic high-spin heterometallic nodes and paramagnetic spacers
Polymetallic complexes are more and more involved in materials science. The metal ions
exert a functional role, carrying magnetic, optical, or redox properties, and a structural one …
exert a functional role, carrying magnetic, optical, or redox properties, and a structural one …
Structural and electronic effects on the exchange interactions in dinuclear bis (phenoxo)-bridged copper (II) complexes
Computational methods based on density functional theory have been employed to analyze
the magnetic properties of dinuclear bis (phenoxo)-bridged CuII complexes. While the …
the magnetic properties of dinuclear bis (phenoxo)-bridged CuII complexes. While the …
Can large magnetic anisotropy and high spin really coexist?
Can large magnetic anisotropy and high spin really coexist? - Chemical Communications (RSC
Publishing) DOI:10.1039/B714715E Royal Society of Chemistry View PDF VersionPrevious …
Publishing) DOI:10.1039/B714715E Royal Society of Chemistry View PDF VersionPrevious …
Family of Carboxylate- and Nitrate-diphenoxo Triply Bridged Dinuclear NiIILnIII Complexes (Ln = Eu, Gd, Tb, Ho, Er, Y): Synthesis, Experimental and Theoretical …
Seven acetate-diphenoxo triply bridged MII-LnIII complexes (MII= NiII and LnIII= Gd, Tb, Ho,
Er, and Y; MII= ZnII and LnIII= HoIII and ErIII) of formula [M (μ-L)(μ-OAc) Ln (NO3) 2], one …
Er, and Y; MII= ZnII and LnIII= HoIII and ErIII) of formula [M (μ-L)(μ-OAc) Ln (NO3) 2], one …