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Universal Theoretical Approach to Extract Anisotropic Spin Hamiltonians.
Monometallic Ni(II) and Co(II) complexes with large magnetic anisotropy are studied using correlated wave function based ab initio calculations. Based on the effective Hamiltonian theory, we proposeExpand
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Giant Ising-type magnetic anisotropy in trigonal bipyramidal Ni(II) complexes: experiment and theory.
This paper reports the experimental and theoretical investigations of two trigonal bipyramidal Ni(II) complexes, [Ni(Me(6)tren)Cl](ClO(4)) (1) and [Ni(Me(6)tren)Br](Br) (2). High-field,Expand
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Theoretical determination of the zero-field splitting in copper acetate monohydrate.
The zero-field splitting of the copper acetate monohydrate complex is studied using wave function based calculations. The anisotropy parameters extracted from highly correlated methods are inExpand
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Rigorous Extraction of the Anisotropic Multispin Hamiltonian in Bimetallic Complexes from the Exact Electronic Hamiltonian.
The magnetic anisotropy of the [Ni2(en)4Cl2](2+) (en = ethylenediamine) complex has been studied using wave function based computational schemes. The spin-orbit state interaction methodology providesExpand
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Role of the metal in the bonding and properties of bimetallic complexes involving manganese, iron, and cobalt.
A multidentate ligand platform is introduced that enables the isolation of both homo- and heterobimetallic complexes of divalent first-row transition metal ions such as Mn(II), Fe(II), and Co(II). ByExpand
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Antisymmetric Magnetic Interactions in Oxo-Bridged Copper(II) Bimetallic Systems.
The antisymmetric magnetic interaction is studied using correlated wave-function-based calculations in oxo-bridged copper bimetallic complexes. All of the anisotropic multispin Hamiltonian parametersExpand
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Pentanuclear cyanide-bridged complexes based on highly anisotropic Co(II) seven-coordinate building blocks: synthesis, structure, and magnetic behavior.
Pentagonal-bipyramidal complexes [Co(DABPH)X(H(2)O)]X [X = NO(3) (1), Br (2), I (3)] were synthesized, and their magnetic behavior was investigated. Simulation of the magnetization versus temperatureExpand
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Magnetic anisotropy in binuclear complexes in the weak-exchange limit: From the multispin to the giant-spin Hamiltonian
This paper studies the physical basis of the giant-spin Hamiltonian, which is usually used to describe the anisotropy of single-molecule magnets. A rigorous extraction of the model has been performedExpand
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Theoretical determination of spin Hamiltonians with isotropic and anisotropic magnetic interactions in transition metal and lanthanide complexes.
The determination of anisotropic magnetic parameters is a task of both experimental and theoretical interest. The added value of theoretical calculations can be crucial for analyzing experimentalExpand
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Tools for Predicting the Nature and Magnitude of Magnetic Anisotropy in Transition Metal Complexes: Application to Co(II) Complexes
This work addresses the question of the identification of the excited states that are mainly responsible for the magnitude and nature of the magnetic anisotropy in high-spin mononuclear transitionExpand
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