Calculation of current densities using gauge-including atomic orbitals.
about
A deeper insight into strain for the sila-bi[6]prismane ( Si18H12) cluster with its endohedrally trapped silicon atom, Si19H12.Sphere currents of Buckminsterfullerene.Metallic-like bonding in plasma-born silicon nanocrystals for nanoscale bandgap engineering.Benzoannelated aza-, oxa- and azaoxa[8]circulenes as promising blue organic emitters.Perimeter ring currents in benzenoids from Pauling bond orders.New insights into aromatic pathways of carbachlorins and carbaporphyrins based on calculations of magnetically induced current densities.Trimethylaluminum: Bonding by Charge and Current Topology.On the additivity of current density in polycyclic aromatic hydrocarbons.Maps of current density using density-functional methods.Heteroaromaticity approached by charge density investigations and electronic structure calculations.Investigation of the p-coronene series in the context of the 'annulene-within-an-annulene' model by means of ipso-centric ab initio calculations of π-electron currents.Magnetic Response of Aromatic Rings Under Rotation: Aromatic Shielding Cone of Benzene Upon Different Orientations of the Magnetic Field.Magnetic response properties of gaudiene - a cavernous and aromatic carbocage.C72: gaudiene, a hollow and aromatic all-carbon molecule.Aromaticity of the doubly charged [8]circulenes.Aromaticity of the planar hetero[8]circulenes and their doubly charged ions: NICS and GIMIC characterization.The homotropenylium cation: a system with a pinched π ring current.Information on Gas-Phase Diatomic Molecules from Magnetically Induced Current Densities.Calculations of current densities for neutral and doubly charged persubstituted benzenes using effective core potentials.Closed-shell paramagnetic porphyrinoids.The aromatic character of [10]annulenes and dicupra[10]annulenes from current density calculations.Optical and magnetic properties of antiaromatic porphyrinoids.Current density partitioning in time-dependent current density functional theory.Analytic derivative couplings between configuration-interaction-singles states with built-in electron-translation factors for translational invariance.Beyond NICS: estimation of the magnetotropicity of inorganic unsaturated planar rings.Chemical Shift Tensors in Isomers of Adenine: Relation to Aromaticity of Purine Rings?Synthesis, Aromaticity and Photophysical Behaviour of Ferrocene- and Ruthenocene-Appended Semisynthetic Chlorin DerivativesCircular dichroism: electronic
P2860
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P2860
Calculation of current densities using gauge-including atomic orbitals.
description
2004 nî lūn-bûn
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2004年の論文
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2004年学术文章
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2004年学术文章
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2004年学术文章
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2004年学术文章
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2004年学术文章
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2004年學術文章
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name
Calculation of current densities using gauge-including atomic orbitals.
@en
Calculation of current densities using gauge-including atomic orbitals.
@nl
type
label
Calculation of current densities using gauge-including atomic orbitals.
@en
Calculation of current densities using gauge-including atomic orbitals.
@nl
prefLabel
Calculation of current densities using gauge-including atomic orbitals.
@en
Calculation of current densities using gauge-including atomic orbitals.
@nl
P2860
P356
P1476
Calculation of current densities using gauge-including atomic orbitals
@en
P2093
Jonas Jusélius
Jürgen Gauss
P2860
P304
P356
10.1063/1.1773136
P407
P50
P577
2004-09-01T00:00:00Z