Journal Article10.1021/CR300500Z
Magnetic interactions in molecules and highly correlated materials: physical content, analytical derivation, and rigorous extraction of magnetic Hamiltonians.
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Citations
•Journal Article
First-principles calculations of electronic structure and spectra of strongly correlated systems: the LDA+U method
TL;DR: In this paper, a generalization of the Local Density Approximation (LDA) method for the systems with strong Coulomb correlations is presented which gives a correct description of the Mott insulators.
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A Polynuclear Lanthanide Single-Molecule Magnet with a Record
Po-Heng Lin,Tara J. Burchell,Liviu Ungur,Liviu F. Chibotaru,Wolfgang Wernsdorfer,Muralee Murugesu +5 more
- 01 Jan 2009
TL;DR: The magnet-like behavior can be observed by slow relaxation of the magnetization below the blocking temperature as mentioned in this paper, and this assumption has formed the basis for the understanding of the origin of the anisotropic barrier.
495
First principles approach to the electronic structure, magnetic anisotropy and spin relaxation in mononuclear 3d-transition metal single molecule magnets
Mihail Atanasov,Mihail Atanasov,Daniel Aravena,Elizaveta A. Suturina,Elizaveta A. Suturina,Eckhard Bill,Dimitrios Maganas,Frank Neese +7 more
TL;DR: In this paper, a self-contained introduction to electronic structure calculations for single molecule magnet properties is provided in conjunction with several contemporary case studies on diverse mononuclear 3d-transition metal complexes.
314
Molecular magnetism, quo vadis? A historical perspective from a coordination chemist viewpoint☆
Jesús Ferrando-Soria,Julia Vallejo,María Castellano,José Martínez-Lillo,Emilio Pardo,Joan Cano,Isabel Castro,Francesc Lloret,Rafael Ruiz-García,Miguel Julve +9 more
TL;DR: Molecular magnetism has travelled a long way from the pioneering studies on electron exchange and double exchange or spin crossover and valence tautomerism in small oligonuclear complexes, from mono-to di-and tetranuclear species, to the current investigations about magnetic anisotropy and spin dynamics or quantum coherence of simple mono- or large polynuclear complexes.
310
Do Diradicals Behave like Radicals
TL;DR: This review sets out to understand the reactivity of diradicals and how that may differ from monoradicals, and examines activation energies of prototypical radical reactions for representative organic diradICALs and diradicaloids in their two lowest spin states.
299
References
Electronic structure of organic diradicals : Evaluation of the performance of coupled-cluster methods
Xiangzhu Li,Josef Paldus +1 more
TL;DR: The performance of the reduced multireference coupled-cluster method with singles and doubles (RMR CCSD) is tested by considering the singlet-triplet splitting for several diradicals, ranging from a prototypical methylene radical to trimethylenemethane, and benzyne and pyridynium cation isomers.
Configuration interaction based on constrained density functional theory: a multireference method.
TL;DR: This work proposes a configuration interaction (CI) method that allows one to use a multireference approach to treat static correlation but incorporates DFT's efficacy for the dynamic part as well.
Extracting electron transfer coupling elements from constrained density functional theory.
Qin Wu,Troy Van Voorhis +1 more
TL;DR: A method is presented for calculating the electronic coupling matrix element (Hab) based on constrained DFT and completely avoids the use of ground-state DFT energies because they are known to irrationally predict fractional electron transfer in many cases.
Intrinsic and Environmental Effects in the Structure and Magnetic Properties of Organic Molecular Magnets: Bis(imino)nitroxide
TL;DR: In this article, the structure, conformational behavior, and magnetic coupling constant of a prototypical organic molecular magnet (the bis(imino)nitroxide) have been investigated in vacuo and in solution, combining a recent density functional theory/Hartree−Fock model with a refined continuum description of the solvent.