0000000000485448

AUTHOR

Andrea Ligabue

showing 2 related works from this author

The ring-current model of the paratropic pentalene molecule

2005

The ring-current model for the pentalene molecule has been constructed by ab initio techniques. The current density vector field has been used to obtain magnetic shielding density maps for the different protons. It is shown that the paramagnetic flow of the π electrons causes an increase of the out-plane component of proton shielding tensors, that is overall shielding. Distant portions of the π flow also shield carbon nuclei.

PentaleneProtoning-current model of the pentalene moleculePhysics::Instrumentation and DetectorsAb initioGeneral Physics and AstronomyElectronchemistry.chemical_compoundParamagnetismchemistryElectromagnetic shieldingPhysical and Theoretical ChemistryAtomic physicsCurrent densityRing currentChemical Physics Letters
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The Dalton quantum chemistry program system

2013

Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree-Fock, Kohn-Sham, multiconfigurational self-consistent-field, MOller-Plesset, confi ...

Physics::Computational PhysicsPhysicsNuclear TheoryBiochemistryQuantum chemistryComputer Science ApplicationsComputational MathematicsComputational chemistryAb initio quantum chemistry methodsQuantum mechanicsMolecular electronic structurePhysics::Atomic and Molecular ClustersMaterials ChemistryPhysics::Atomic PhysicsPhysics::Chemical PhysicsPhysical and Theoretical ChemistryWiley Interdisciplinary Reviews: Computational Molecular Science
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