International Journal of Quantum Chemistry: Vol 52, No 4

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International Journal of Quantum Chemistry

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International Journal of Quantum Chemistry: Volume 52, Issue 4

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Introduction

Introduction to the 1993 como meeting

Articles

Transition states and energy barriers from density functional studies: Representative isomerization reactions

An analysis of the integrand occurring in correlation energy functionals

An analysis of nonlocal density functionals in chemical bonding

The determination of intrinsic reaction coordinates by density functional theory

A mass formula for the energy of metal clusters

Numerical grids for density functional calculations of molecular properties

Density functional theory for Jahn–Teller systems

Direct minimization of the energy in density functional theory

The dependence of 10Dq upon the metal–ligand distance, R, for transition-metal complexes. What is its microscopic origin?

Predictive chemical kinetics: Density functional and hartree–fock calculations on free-radial reaction transition states

Coulomb-Hole–Hartree–Fock functional

Density functional theory applied to the excited states of coordination compounds

The effects of nonlocal gradient corrections in density functional calculations of hydrocarbon radical hyperfine structures

Electronic structure of paramagnetic clusters of transition metal ions.† 3. Magnetic properties and scattered wave description of the electronic structure of the hexanuclear octahedral cluster [Fe6(μ3−S)8(PEt3)6] (BPh4)2

Ground-state properties of CdxSn1–xTe: The role of d-electrons

Geometrical and spectroscopical characterizations of some complex entities of aluminum(III) with fluoride ions by LDF-based calculations

Application of second-order density functional methods to the calculation of the LiFH potential energy surface

Symmetry breaking and its influence on the correlation energy for CF and CF ions

Investigations of hydrogen-bonded systems: Local density approximation and gradient corrections

Density functional theory: An effective theoretical tool for the study of σ radicals

Bonding of acetylene to copper atom, dimer, and trimer

Self-consistent calculations of total energies and charge densities of solids without solving the band-structure problem

Ionization potentials of atoms calculated with a nonlocal exchange and a local correlation functional

Density functional treatment of water–carbon dioxide van der waals complex

On the electronic structure of MoO: Spin-polarized density functional calculations of spectroscopic properties of low-lying quintet, triplet, and septet states

Applicability to atoms of a large set of correlation energy functinals

A density functional study of pseudotetrahedral metal–nitrosyl complexes

An insight into optical and EPR properties of AgCl and AgF complexes through MS–Xα and SCCEH calculations

The chemisorption of hydrogen on Cu(111): A dynamical study

Systematic LSD investigation on cationic boron clusters: B(n  2–14)

First principles calculation of the optical properties and stability of hydrogenated silicon clusters

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Electronic structure of paramagnetic clusters of transition metal ions.^† 3. Magnetic properties and scattered wave description of the electronic structure of the hexanuclear octahedral cluster [Fe₆(μ₃−S)₈(PEt₃)₆] (BPh₄)₂

Ground-state properties of Cd_xSn_1–xTe: The role of d-electrons