Combined DFT and BS study on the exchange coupling of dinuclear sandwich-type POM: comparison of different functionals and reliability of structure modeling

AsMo7O27-Bridged Dinuclear Sandwich-Type Heteropolymolybdates of Cr(III) and Fe(III): Magnetism of [MM′(AsMo7O27)2]12−with MM′ = FeFe, CrFe, and CrCr

(2009) Haisheng Xu et al.   INORGANIC CHEMISTRY

Exchange Interactions in Azido-Bridged Ligand NiIIComplexes: A Theoretical Analysis

(2009) Gabriele Manca et al.   INORGANIC CHEMISTRY

Broken-Symmetry DFT Spin Densities of Iron Nitrosyls, Including Roussin’s Red and Black Salts: Striking Differences between Pure and Hybrid Functionals

(2009) Kathrin H. Hopmann et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Discontinuous Nature of the Exchange-Correlation Functional in Strongly Correlated Systems

(2009) Paula Mori-Sánchez et al.   PHYSICAL REVIEW LETTERS

Fractional spins and static correlation error in density functional theory

(2008) Aron J. Cohen et al.   JOURNAL OF CHEMICAL PHYSICS

Synthesis and Catalysis of Di- and Tetranuclear Metal Sandwich-Type Silicotungstates [(γ-SiW10O36)2M2(μ-OH)2]10−and [(γ-SiW10O36)2M4(μ4-O)(μ-OH)6]8−(M = Zr or Hf)

(2008) Yuji Kikukawa et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction

(2008) Paula Mori-Sánchez et al.   PHYSICAL REVIEW LETTERS

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE

Structure and Magnetism of Dinuclear Copper(II) Metallacyclophanes with Oligoacenebis(oxamate) Bridging Ligands:  Theoretical Predictions on Wirelike Magnetic Coupling

(2007) Emilio Pardo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY