International Journal of Quantum Chemistry: Vol 45, No 6

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International Journal of Quantum Chemistry

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International Journal of Quantum Chemistry: Volume 45, Issue 6

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Introduction

Introduction

List of Participants

List of participants

Articles

Enrico clementi: Gradus ad parnassum

Time scales and other problems in linking simulations of simple chemical systems to more complex ones

Some applications of nonlinear convergence accelerators

Accurate second-order correlation energies for Mg and Ar

4-Currents in relativistic quantum chemistry ^†

On the use of corresponding orbitals for the construction of mutually orthogonal orbital sets

Multiconfigurational second-order perturbation theory: A test of geometries and binding energies

Variation–iteration method in momentum space: Determination of Hartree–Fock atomic orbitals

Looking at atomic orbitals through fourier and wavelet transforms

Resolution of Schrödinger's equation for a scattering problem by a finite-element method

Chirality and spin density: Ab initio and density functional approaches

Direct SCF structure optimization of large molecules on networks of workstations

Third-order methods for molecular geometry optimizations

Challenges to computational quantum chemistry from contemporary advances in polyatomic molecular electronic spectroscopy ^†

Theoretical treatment of electron capture processes for closed- and open- shell systems

Electron attachment to homonuclear diatomic molecules

Ab initio study of the influence of aggregation on the infrared spectrum of acetonitrile

Redshifts and blueshifts of OH vibrations

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International Journal of Quantum Chemistry

Journal list menu

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International Journal of Quantum Chemistry: Volume 45, Issue 6

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Masthead

Masthead

Introduction

Introduction

List of Participants

List of participants

Articles

Enrico clementi: Gradus ad parnassum

Time scales and other problems in linking simulations of simple chemical systems to more complex ones

Some applications of nonlinear convergence accelerators

Accurate second-order correlation energies for Mg and Ar

4-Currents in relativistic quantum chemistry†

On the use of corresponding orbitals for the construction of mutually orthogonal orbital sets

Multiconfigurational second-order perturbation theory: A test of geometries and binding energies

Variation–iteration method in momentum space: Determination of Hartree–Fock atomic orbitals

Looking at atomic orbitals through fourier and wavelet transforms

Resolution of Schrödinger's equation for a scattering problem by a finite-element method

Chirality and spin density: Ab initio and density functional approaches

Direct SCF structure optimization of large molecules on networks of workstations

Third-order methods for molecular geometry optimizations

Challenges to computational quantum chemistry from contemporary advances in polyatomic molecular electronic spectroscopy†

Theoretical treatment of electron capture processes for closed- and open- shell systems

Electron attachment to homonuclear diatomic molecules

Ab initio study of the influence of aggregation on the infrared spectrum of acetonitrile

Redshifts and blueshifts of OH vibrations

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4-Currents in relativistic quantum chemistry ^†

Challenges to computational quantum chemistry from contemporary advances in polyatomic molecular electronic spectroscopy ^†