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Insights into dioxygen binding on metal centers: an ab initio multireference electronic structure analysis

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The maximum occupancy condition for the localized property-optimized orbitals

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Electronic structure aspects of the complete O2 transfer reaction between Ni(ii) and Mn(ii) complexes with cyclam ligands

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Phys. Chem. Chem. Phys., 2015, 17, 2814
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Comparing the peroxo/superoxo nature of the interaction between molecular O2 and β-diketiminato-copper and nickel complexes

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The overlapping fragment approach for non-orthogonal configuration interaction with fragments

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Copper–nitroxide based breathing crystals: a unified mechanism of gradual magnetostructural transition supported by quantum chemistry calculations

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Computation of Exchange Couplings by Means of an Exchange-Dedicated Perturbation Theory

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Genuine multipartite entanglement from many-electron systems

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Do π–π Stacking Interactions Really Play a Role in the Magnetic Coupling Mechanisms of [Cu2(μ2-CH3COO)2L2(H2O)2]n+ (L = heterocyclic base, n = 0, 2) Complexes? An ab initio Inspection

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Multidimensional Network Structures and Versatile Magnetic Properties of Intermolecular Compounds of a Radical–Anion Ligand, [1,2,5]Thiadiazolo[3,4-f][1,10]phenanthroline 1,1-Dioxide

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Methods for describing open-shell systems: Following the trail of Rosa Caballol's research

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Magnetic Interactions in Molecules and Highly Correlated Materials: Physical Content, Analytical Derivation, and Rigorous Extraction of Magnetic Hamiltonians

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Entanglement and Mutual Information in Molecules: Comparing Localized and Delocalized Orbitals

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On the role of solvent effects on the electronic transitions in Fe(II) and Ru(II) complexes

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Dinitrogen Activation Mediated by the (P2PPh)Fe Complex: Electronic Structure, Dimerization Mechanism, and Magnetic Coupling

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The role of macrocyclic ligands in the peroxo/superoxo nature of Ni–O2 biomimetic complexes

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Photoelectron Photoion Coincidence Spectroscopy of Biradicals

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The Intriguing Case of the One‐Photon and Two‐Photon Absorption of a Prototypical Symmetric Squaraine: Comparison of TDDFT and Wave‐Function Methods

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Non-orthogonal and orthogonal valence bond wavefunctions in the hydrogen molecule: the diabatic view

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Molecular Physics, 2013, 111, 1069
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Strongly localized approaches for delocalized systems. I. Ground state of linear polyenes

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Spin density and orbital optimization in open shell systems: A rational and computationally efficient proposal

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The Journal of Chemical Physics, 2016, 144
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Analysis of the Magnetic Exchange Interactions in Yttrium(III) Complexes Containing Nitronyl Nitroxide Radicals

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On the Importance of Thermal Effects and Crystalline Disorder in the Magnetism of Benzotriazinyl‐Derived Organic Radicals

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Trisilylation of a Formal Cr(−I) Bis-dinitrogen Complex

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