Ab initio calculation of anisotropic magnetic properties of complexes. I. Unique definition of pseudospin Hamiltonians and their derivation

A Non-sandwiched Macrocyclic Monolanthanide Single-Molecule Magnet: The Key Role of Axiality

(2011) Humphrey L. C. Feltham et al.   CHEMISTRY-A EUROPEAN JOURNAL

High-Spin Cyclopentadienyl Complexes: A Single-Molecule Magnet Based on the Aryl-Iron(II) Cyclopentadienyl Type

(2011) Daniel Weismann et al.   CHEMISTRY-A EUROPEAN JOURNAL

Mononuclear FeIISingle-Molecule Magnets: A Theoretical Approach

(2011) Eduard Cremades et al.   INORGANIC CHEMISTRY

Detailed Ab Initio First-Principles Study of the Magnetic Anisotropy in a Family of Trigonal Pyramidal Iron(II) Pyrrolide Complexes

(2011) Mihail Atanasov et al.   INORGANIC CHEMISTRY

Single-Molecule Magnet Behavior with a Single Metal Center Enhanced through Peripheral Ligand Modifications

(2011) Titel Jurca et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Importance of Out-of-State Spin–Orbit Coupling for Slow Magnetic Relaxation in Mononuclear FeIIComplexes

(2011) Po-Heng Lin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Role of Orbital Degeneracy in the Single Molecule Magnet Behavior of a Mononuclear High-Spin Fe(II) Complex

(2010) A. V. Palii et al.   INORGANIC CHEMISTRY

Magnetostructural relations from a combined ab initio and ligand field analysis for the nonintuitive zero-field splitting in Mn(III) complexes

(2010) Rémi Maurice et al.   JOURNAL OF CHEMICAL PHYSICS

Electrochemical Proton-Coupled Electron Transfer of an Osmium Aquo Complex: Theoretical Analysis of Asymmetric Tafel Plots and Transfer Coefficients

(2010) Michelle K. Ludlow et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Cobalt(II) “Scorpionate” Complexes as Models for Cobalt-Substituted Zinc Enzymes: Electronic Structure Investigation by High-Frequency and -Field Electron Paramagnetic Resonance Spectroscopy

(2010) J. Krzystek et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Slow Magnetic Relaxation in a Family of Trigonal Pyramidal Iron(II) Pyrrolide Complexes

(2010) W. Hill Harman et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Universal Theoretical Approach to Extract Anisotropic Spin Hamiltonians

(2009) Rémi Maurice et al.   Journal of Chemical Theory and Computation

MOLCAS 7: The Next Generation

(2009) Francesco Aquilante et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Ab initio investigation of the non-collinear magnetic structure and the lowest magnetic excitations in dysprosium triangles

(2009) Liviu Ungur et al.   NEW JOURNAL OF CHEMISTRY

The Origin of Nonmagnetic Kramers Doublets in the Ground State of Dysprosium Triangles: Evidence for a Toroidal Magnetic Moment

(2008) Liviu F. Chibotaru et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Combined Ligand Field and Density Functional Theory Analysis of the Magnetic Anisotropy in Oligonuclear Complexes Based on FeIII−CN−MIIExchange-Coupled Pairs

(2008) Mihail Atanasov et al.   INORGANIC CHEMISTRY

Structure, Magnetism, and Theoretical Study of a Mixed-Valence CoII3CoIII4Heptanuclear Wheel: Lack of SMM Behavior despite Negative Magnetic Anisotropy

(2008) Liviu F. Chibotaru et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Unique Definition of the Zeeman-SplittinggTensor of a Kramers Doublet

(2008) L. F. Chibotaru et al.   PHYSICAL REVIEW LETTERS