Electronic structure and relative stability of 1:1 Cu-O2 adducts from difference-dedicated configuration interaction calculations

Generating CuII-Oxyl/CuIII-Oxo Species from CuI-α-Ketocarboxylate Complexes and O2: In Silico Studies on Ligand Effects and CH-Activation Reactivity

(2009) Stefan M. Huber et al.   CHEMISTRY-A EUROPEAN JOURNAL

Origin of the Paramagnetic Properties of the Mixed-Valence Polyoxometalate [GeV14O40]8–Reduced by Two Electrons: Wave Function Theory and Model Hamiltonian Calculations

(2009) N. Suaud et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Probing the Mechanism of O2Activation by a Copper(I) Biomimetic Complex of a C−H Hydroxylating Copper Monooxygenase

(2009) Albert Poater et al.   INORGANIC CHEMISTRY

What Active Space Adequately Describes Oxygen Activation by a Late Transition Metal? CASPT2 and RASPT2 Applied to Intermediates from the Reaction of O2with a Cu(I)-α-Ketocarboxylate

(2009) Stefan M. Huber et al.   Journal of Chemical Theory and Computation

Density functional theory for transition metals and transition metal chemistry

(2009) Christopher J. Cramer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On the Heisenberg behaviour of magnetic coupling in the manganese dimer

(2008) I. Negodaev et al.   CHEMICAL PHYSICS LETTERS

The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems

(2008) Per Åke Malmqvist et al.   JOURNAL OF CHEMICAL PHYSICS

Ab-initiomultireference study of an organic mixed-valence Spiro molecular system

(2008) Wissam Helal et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

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

Stereoelectronic Effects on Molecular Geometries and State-Energy Splittings of Ligated Monocopper Dioxygen Complexes

(2008) Christopher J. Cramer 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

Light-Induced Excited Spin State Trapping: Ab Initio Study of the Physics at the Molecular Level

(2008) Nicolas Suaud 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