Singlet–triplet energy gap of a diarylnitroxide diradical by an accurate many-body perturbative approach

An Integrated Protocol for the Accurate Calculation of Magnetic Interactions in Organic Magnets

(2011) Vincenzo Barone et al.   Journal of Chemical Theory and Computation

Determination of spin Hamiltonians from projected single reference configuration interaction calculations. I. Spin 1/2 systems

(2010) A. Monari et al.   JOURNAL OF CHEMICAL PHYSICS

Analysis of the magnetic coupling in nitroxide organic biradicals

(2010) Carmen J. Calzado et al.   THEORETICAL CHEMISTRY ACCOUNTS

Stable diarylnitroxide diradical with triplet ground state

(2009) Andrzej Rajca et al.   CHEMICAL COMMUNICATIONS

A Multiconfigurational ab Initio Study of the Zero-Field Splitting in the Di- and Trivalent Hexaquo−Chromium Complexes

(2009) Dimitrios G. Liakos et al.   INORGANIC CHEMISTRY

Magnetic coupling in bis-nitronylnitroxide radicals: The role of aromatic bridges

(2009) Vincenzo Barone et al.   JOURNAL OF CHEMICAL PHYSICS

Analysis of the magnetic coupling in binuclear systems. III. The role of the ligand to metal charge transfer excitations revisited

(2009) Carmen J. Calzado et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate yet feasible post-Hartree–Fock computation of magnetic interactions in large biradicals through a combined variational/perturbative approach: Setup and validation

(2009) Vincenzo Barone et al.   JOURNAL OF CHEMICAL PHYSICS

Rigorous Extraction of the Anisotropic Multispin Hamiltonian in Bimetallic Complexes from the Exact Electronic Hamiltonian

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

Magnetic Interactions in Phenyl-Bridged Nitroxide Diradicals: Conformational Effects by Multireference and Broken Symmetry DFT Approaches†

(2009) Vincenzo Barone et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Modified virtual orbitals for CI calculations of energy splitting in organic diradicals

(2009) Vincenzo Barone et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Extending the active space in multireference configuration interaction calculations of magnetic coupling constants

(2009) Carmen J. Calzado et al.   THEORETICAL CHEMISTRY ACCOUNTS

Ab initio study of the singlet-triplet splitting in reduced polyoxometalates

(2009) Coen de Graaf et al.   THEORETICAL CHEMISTRY ACCOUNTS

Some considerations on the proper use of computational tools in transition metal chemistry

(2008) Alessandro Bencini   INORGANICA CHIMICA ACTA

Isotropic non-Heisenberg terms in the magnetic coupling of transition metal complexes

(2008) Roland Bastardis et al.   JOURNAL OF CHEMICAL PHYSICS

Triple excitations in state-specific multireference coupled cluster theory: Application of Mk-MRCCSDT and Mk-MRCCSDT-n methods to model systems

(2008) Francesco A. Evangelista et al.   JOURNAL OF CHEMICAL PHYSICS

Toward an effective yet reliable many-body computation of magnetic couplings in bisnitronyl nitroxide biradicals

(2008) Vincenzo Barone et al.   JOURNAL OF CHEMICAL PHYSICS

Reliability of range-separated hybrid functionals for describing magnetic coupling in molecular systems

(2008) Pablo Rivero et al.   JOURNAL OF CHEMICAL PHYSICS

A Few Comments on the Application of Density Functional Theory to the Calculation of the Magnetic Structure of Oligo-Nuclear Transition Metal Clusters

(2008) Alessandro Bencini et al.   Journal of Chemical Theory and Computation

Ab Initio Study of Intriguing Coordination Complexes: A Metal Field Theory Picture†

(2008) Nathalie Guihéry et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Inspection of the Duality of a Verdazyl-Based Radical in Transition Metal Complexes: A π* Donor Ligand and a Magnetic Partner

(2008) Jean-Baptiste Rota et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

On the applicability of multireference second-order perturbation theory to study weak magnetic coupling in molecular complexes

(2007) Núria Queralt et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY