Proceedings of the International Symposium on Quantum Chemistry, Solid‐State Physics, and Computational Methods: International Journal of Quantum Chemistry: Vol 38, No S24

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International Journal of Quantum Chemistry: Volume 38, Issue S24

Proceedings of the International Symposium on Quantum Chemistry, Solid‐State Physics, and Computational Methods

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International Journal of Quantum Chemistry— A Journal Devoted to Quantum Theory and Computations in Chemistry, Condensed Matter Physics, and Biology; Editorial-Program and Policies

Introduction

1990 Sanibel symposia list of participants

A quantitative approach to structural similarity from molecular topology of reaction paths

Isopycnic orbital transformations and localization of natural orbitals

Calculation of equilibrium geometries and harmonic frequencies by the LCGTO–MCP–local spin density method

Geometrical and electronic structures of polyacetylene chlorinated via prolonged chemical doping

Cumulative atomic multipole moments for molecular crystals from ab-initio crystal orbital wave functions and for molecules in excited states from ab-initio MRD-CI wave functions

Orbital symmetry and orbital interactions in polymeric band structures: Examples of polyethylene and polysilane

Theory of molecular orbital energy shifting induced by electrostatic external effects

On the topological approach to the concept of chemical structure

On the feasibility of using ab initio calculations, both crystal orbital and molecular orbital, to predict XPS chemical shifts in fluorinated polyethylenes

N-representability of phase space functions for electrons

Ab initio studies on hydrogen-bonded clusters: Structure and vibrational spectra of cyclic (HF)n complexes

Density functional calculations with simulated annealing—isomers of S7X [X  O, S, Se], Se8, O8

A molecular orbital valence bond study of 3-methyl sydnone and 3-methyl pseudosydnone

Self-avoiding walk between two fixed points as a tool to calculate reaction paths in large molecular systems

Electronic structure of the V2+ impurity states in ZnSe

Correlations in extended systems: A microscopic multilocal method for describing both local and global properties

A study of the Colle–Salvetti formula for the calculation of the correlation energy

Ab initio models for Be81 and Be87 metal clusters

Relativistic coupled cluster calculations on neutral and highly ionized atoms

Ewald summation retards translational motion in molecular dynamics simulation of water

The evaluation of quantum chemical indices by the method of moments

Strategies for walking on potential energy surfaces using local quadratic approximations

Simple nonempirical calculations of the zero-field splitting in transition metal systems: I. The Ni(II)–Water complexes

Image states in thin metal films: I. Beryllium films

Siegert resonance calculations—real and divergence-free

Local density functional approximations and conjectured bounds for momentum moments

Charge distribution and electric field gradients in YBa2Cu3O7 by band structure calculations

Möbius-Type quadrature of electron repulsion integrals with B functions

Comparison of theoretical methods for the determination of the Li+ Affinities of neutral and anionic first- and second-row bases

Regional virial relations for arbitrary subsystems of particles of a molecule with nuclear motion quantum mechanically described

Atomic Dirac–Fock–Breit self-consistent field calculations

On green's functions and their applications

Multicenter molecular integrals using harmonic expansions of slater-type orbitals and numerical integrations

A theoretical study to a polarization catastrophe in doped semiconductors

A theoretical approach to the design of reduced band gap noncorrosive electrodes for photoelectrochemical solar cells

Classical dynamical analysis of the vibrational spectra for small polyatomic molecules

Interband transitions of Si δ-doped layers in p-Type GaAs

A theoretical study of the complexes of N2O with H+, Li+, and HF using various correlation methods

Two different finite element schemes applied to quantum mechanical calculations

On the prediction of intermolecular forces between unlike atoms and molecules

One-Center matrix elements for the morse oscillator

Two-photon transition moments as determined from the quadratic response function

Structure and stability of LixHy molecules and anions

Perturbation theory of intermolecular interactions: What is the problem, are there solutions?

Investigation of the spatial generalization of Kato's theorem by a variational density-functional approach

Anion–Antisite defects in GaAs: As and Sb

Quantum-Mechanical interpretation of the local many-body potential of density-functional theory

Electron propagator test of atomic natural orbital basis sets

Dependence of RHF properties of hydrogen and helium chains on the exchange lattice summations

Cluster modeling of solid state defects and adsorbates: Beyond the hartree–fock level

Molecular binding in free space and in cold dense plasmas

Dynamics and neural network computation

Average local ionization energies computed on the surfaces of some strained molecules

An algebraic method for the study of collisions with an anharmonic oscillator

Alkane hydroxylations

Overcoming the large-Z problem in quantum monte carlo

Exchange and correlation in density-functional theory and quasiparticle theory

Towards a configuration interaction method with flexible spaces

Evidence of strong electron–phonon coupling in the high Tc copper oxide superconductors

Multicenter spherical gaussian expansion of molecular orbital wavefunctions

Ensemble-Density functional theory for excited states

Coupling of electrons and lattice wave packets in superconducting metastable states formed at high pressure

A scaled force field for polyenes derived from ab initio calculations including electron correlation effects

Valence bond theory: Progress and prospects

Interaction energies of diatomic molecules using partial antisymmetry and Hartree–Fock atomic wave functions

A new lagrange–hamilton formalism for dissipative systems

Semiempirical calculation of the hyperpolarizabilities of polyenes

Ab initio studies on hydrogen-bonded clusters: Structure and vibrational spectra of cyclic (HF)_n complexes

Density functional calculations with simulated annealing—isomers of S₇X [X  O, S, Se], Se₈, O₈

Electronic structure of the V²⁺ impurity states in ZnSe

Ab initio models for Be₈₁ and Be₈₇ metal clusters

Charge distribution and electric field gradients in YBa₂Cu₃O₇ by band structure calculations

Comparison of theoretical methods for the determination of the Li⁺ Affinities of neutral and anionic first- and second-row bases

A theoretical study of the complexes of N₂O with H⁺, Li⁺, and HF using various correlation methods

Structure and stability of Li_xH_y molecules and anions

Evidence of strong electron–phonon coupling in the high T_c copper oxide superconductors