International Journal of Quantum Chemistry: Vol 57, No 3

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International Journal of Quantum Chemistry

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International Journal of Quantum Chemistry: Volume 57, Issue 3

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Theoretical and Computational Developments

Nonlinear sequence transformations: A computational tool for quantum mechanical and quantum chemical calculations

Relativistic regular two-component Hamiltonians

Dimensional scaling and renormalization

Comparison shopping for a gradient-corrected density functional

Wave-function optimization by least-squares fitting of the exact wave function sampled by quantum Monte Carlo

Exploiting the analyticity of Schrödinger operators: Theory and the computation of partial cross sections

Theoretical description of dissipative vibrational dynamics using the density matrix in the state representation

Generalized overlap amplitudes for the lithium atom

The self-consistent nonorthogonal group function approach in reduced basis frozen-core calculations

Optimization of a spin-coupled wave function built with partially orthogonalized orbitals

Hartree-Fock difference approach to chemical valence: Three-electron indices in UHF approximation

The extended Koopmans' theorem Fock operator and the generalized overlap amplitude one-electron operator

Sturmian basis sets in momentum space

Quantum mechanical models in catalysis

New formulation of the analytical electronic energy and the regional density functional theory

Properties, Dynamics, and Electronic Structure of Atoms and Molecules

On the fragmentation dynamics of NH₃ → NH₂ + H. I. MRD CI potential energy surfaces

CI study of rovibrational dependence of nuclear quadrupole coupling constants of all isotopic variants of OH⁺ in the X³Σ⁻ state

Numerical investigation of a lower bound to the Thomas—Fermi kinetic energy and the validity of the Lieb conjecture for H⁻, He, Li⁺, B3⁺, O6⁺, Ne⁸⁺, and Mg¹²⁺

A two-step method of calculation of the electronic structure of molecules with heavy atoms: Theoretical aspect

A semiempirical study of C₂₄N₄ and its boron-nitrogen analogs

Relativistic effects on the electronic structure and bonding of [Ir(CN)₅]³⁻

A theoretical study on CO₂ insertion into an M(bond)H bond (M = Rh and Cu)

Ab initio study of the effect of CH ··· O hydrogen bonding on the exo/endo stereoselectivity of Diels-Alder reactions of 2-substituted-1,3-dienes with sulfur dioxide

Pair populations and effective valencies from ab initio SCF and spin-coupled wave functions

Spin-catalysis phenomena

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International Journal of Quantum Chemistry

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International Journal of Quantum Chemistry: Volume 57, Issue 3

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Masthead

Masthead

Theoretical and Computational Developments

Nonlinear sequence transformations: A computational tool for quantum mechanical and quantum chemical calculations

Relativistic regular two-component Hamiltonians

Dimensional scaling and renormalization

Comparison shopping for a gradient-corrected density functional

Wave-function optimization by least-squares fitting of the exact wave function sampled by quantum Monte Carlo

Exploiting the analyticity of Schrödinger operators: Theory and the computation of partial cross sections

Theoretical description of dissipative vibrational dynamics using the density matrix in the state representation

Generalized overlap amplitudes for the lithium atom

The self-consistent nonorthogonal group function approach in reduced basis frozen-core calculations

Optimization of a spin-coupled wave function built with partially orthogonalized orbitals

Hartree-Fock difference approach to chemical valence: Three-electron indices in UHF approximation

The extended Koopmans' theorem Fock operator and the generalized overlap amplitude one-electron operator

Sturmian basis sets in momentum space

Quantum mechanical models in catalysis

New formulation of the analytical electronic energy and the regional density functional theory

Properties, Dynamics, and Electronic Structure of Atoms and Molecules

On the fragmentation dynamics of NH3 → NH2 + H. I. MRD CI potential energy surfaces

CI study of rovibrational dependence of nuclear quadrupole coupling constants of all isotopic variants of OH+ in the X3Σ− state

Numerical investigation of a lower bound to the Thomas—Fermi kinetic energy and the validity of the Lieb conjecture for H−, He, Li+, B3+, O6+, Ne8+, and Mg12+

A two-step method of calculation of the electronic structure of molecules with heavy atoms: Theoretical aspect

A semiempirical study of C24N4 and its boron-nitrogen analogs

Relativistic effects on the electronic structure and bonding of [Ir(CN)5]3−

A theoretical study on CO2 insertion into an M(bond)H bond (M = Rh and Cu)

Ab initio study of the effect of CH ··· O hydrogen bonding on the exo/endo stereoselectivity of Diels-Alder reactions of 2-substituted-1,3-dienes with sulfur dioxide

Pair populations and effective valencies from ab initio SCF and spin-coupled wave functions

Spin-catalysis phenomena

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More from this journal

On the fragmentation dynamics of NH₃ → NH₂ + H. I. MRD CI potential energy surfaces

CI study of rovibrational dependence of nuclear quadrupole coupling constants of all isotopic variants of OH⁺ in the X³Σ⁻ state

Numerical investigation of a lower bound to the Thomas—Fermi kinetic energy and the validity of the Lieb conjecture for H⁻, He, Li⁺, B3⁺, O6⁺, Ne⁸⁺, and Mg¹²⁺

A semiempirical study of C₂₄N₄ and its boron-nitrogen analogs

Relativistic effects on the electronic structure and bonding of [Ir(CN)₅]³⁻

A theoretical study on CO₂ insertion into an M(bond)H bond (M = Rh and Cu)