International Journal of Quantum Chemistry: Vol 56, No 6

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International Journal of Quantum Chemistry: Volume 56, Issue 6

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Properties, Dynamics, and Electronic Structure of Atoms and Molecules

A DFT study of the ground state of the N₃ radical

Self consistent reaction field theory of solvent effects in the framework of Gaussian density functional method

Spectroscopic constants of SiH₂, GeH₂, SnH₂, and their cations and anions from density functional computations

Density functional calculation of quinone electrode potentials

Density functional study of the intershell interaction energy in carbon onions

Proton transfer in small model systems: A density functional study

Time-dependent quantum fluid dynamics of the photoionization of the He atom under an intense laser field

A density functional study of chemical reactions

Maximum-entropy analysis of atomic compton profiles

Comparison of the performance of various gradient-corrected exchange and correlation functionals in density functional theory: Case studies of CO and N₂O molecules

Applications of some bounds to density functionals for atoms

Density functional calculations of structures and ionization energies for heavy group V cluster anions

On the electronic structure of transition-metal oxide cations:DFTCalculations for VO⁺ and MoO⁺

Properties, Dynamics, and Electronic Structure of Condensed Systems

Full ab initio calculation of second-order Raman spectra of semiconductors

Antiferromagnetic ordering in a two-dimensional electron liquid

Ab initio calculation of structural, lattice dynamical, and thermal properties of cubic silicon carbide

A model for the charge capacity of 1T–TiS₂ intercalated with Li

Ground-state energies of atomic chains in superstrong magnetic fields

Direct calculations of charge densities of solids: Applications to the alkali-earth sulfides

Density functional theory of the collective electronic excitations in Na_nK_n clusters

Nonlocal density functional calculations of the jellium metal surface

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International Journal of Quantum Chemistry: Volume 56, Issue 6

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Properties, Dynamics, and Electronic Structure of Atoms and Molecules

A DFT study of the ground state of the N3 radical

Self consistent reaction field theory of solvent effects in the framework of Gaussian density functional method

Spectroscopic constants of SiH2, GeH2, SnH2, and their cations and anions from density functional computations

Density functional calculation of quinone electrode potentials

Density functional study of the intershell interaction energy in carbon onions

Proton transfer in small model systems: A density functional study

Time-dependent quantum fluid dynamics of the photoionization of the He atom under an intense laser field

A density functional study of chemical reactions

Maximum-entropy analysis of atomic compton profiles

Comparison of the performance of various gradient-corrected exchange and correlation functionals in density functional theory: Case studies of CO and N2O molecules

Applications of some bounds to density functionals for atoms

Density functional calculations of structures and ionization energies for heavy group V cluster anions

On the electronic structure of transition-metal oxide cations:DFTCalculations for VO+ and MoO+

Properties, Dynamics, and Electronic Structure of Condensed Systems

Full ab initio calculation of second-order Raman spectra of semiconductors

Antiferromagnetic ordering in a two-dimensional electron liquid

Ab initio calculation of structural, lattice dynamical, and thermal properties of cubic silicon carbide

A model for the charge capacity of 1T–TiS2 intercalated with Li

Ground-state energies of atomic chains in superstrong magnetic fields

Direct calculations of charge densities of solids: Applications to the alkali-earth sulfides

Density functional theory of the collective electronic excitations in NanKn clusters

Nonlocal density functional calculations of the jellium metal surface

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More from this journal

A DFT study of the ground state of the N₃ radical

Spectroscopic constants of SiH₂, GeH₂, SnH₂, and their cations and anions from density functional computations

Comparison of the performance of various gradient-corrected exchange and correlation functionals in density functional theory: Case studies of CO and N₂O molecules

On the electronic structure of transition-metal oxide cations:DFTCalculations for VO⁺ and MoO⁺

A model for the charge capacity of 1T–TiS₂ intercalated with Li

Density functional theory of the collective electronic excitations in Na_nK_n clusters