Proceedings of the International Symposium on Quantum Biology and Quantum Pharmacology: International Journal of Quantum Chemistry: Vol 28, No S19

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International Journal of Quantum Chemistry: Volume 28, Issue S19

Proceedings of the International Symposium on Quantum Biology and Quantum Pharmacology

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Articles

Introduction

List of participants: Part II

Introductory remarks

Twenty-five years of Sanibel symposia: A brief historic and scientific survey†

The AGP-based polarization propagator

Are localized broken symmetry solutions acceptable in molecular calculations?

Validity of the mass-velocity term in the Breit-Pauli hamiltonian

Angular momentum adaptation of spinor basis

The projection operators of SU(2) and the Sanibel coefficients

The reaction polyhedron and group theory of reaction mechanisms

Factoring the characteristic polynomial†

On the computation of characteristic polynomial of a chemical graph

Evaluation of multicenter electron-repulsion integrals over slater-type orbitals

Computer-generated formulas for exchange integrals over slater-type orbitals

Matrix elements of spin-dependent one-electron operators between bonded functions

An exact one-electron model of the helium atom ground state

Some applications of nonlinear convergence accelerators

Towards a modular system in computational quantum chemistry

A unified many-body theory of dielectronic recombination and autoionization

Direct coupled cluster calculations on excited states

Multireference determinant CI calculations and CASSCF calculations on the CH3—NO2 decomposition pathway of nitromethane

Direct restricted-step MCSCF calculations on the structure and spectrum of cyclobutadiene

Configuration selection in the MCSCF method. I. Application to the B1∑+ state of HF

Ionization potentials of molecular systems with many electrons

On the use of gaussian basis sets to solve the Hartree-Fock-Dirac equation. II. Application to many-electron atomic and molecular systems

Basis set study in pseudopotential method

Gaussian basis for the Dirac-Fock discrete basis expansion calculations

Correlation and basis set superposition effects on three body ion-water-water interactions

Equilibrium geometry and longitudinal electric polarizability of allene, diallene, and iriallene: An ab initio study

Treatment of nonadiabatic interactions in polyatomic molecules by the frame transformation method: Application to the methyl iodide spectrum

The hydrogen atom in the hydrogen molecule

Ionization energies of atomic systems obtained from nuclear and electronic charge scalings

Second-order calculation on the doublet Pi CO shape resonance

On time superoperator and dynamical fluctuations in photoemission

The influence of localized excitations on spin-selective electron scattering and auger emission in transition metals

Models for the spectra of bridged mixed-valence dimers

Pulsed laser optogalvanic spectroscopy of xenon in RF discharge

Quantum mechanical engineering of short range potentials

Quantum chemical contribution to electron neutrino mass determination

Collisional time-correlation functions for molecular interactions

On the inverse problem in quantum scattering theory

Basis for coupled channel approach to reactive scattering

One- and two-electron transfer processes in ion-surface scattering

Density functionals beyond the local density approximation

Density functional theory and the band gap problem

Correlation energy for a slater determinant fitted to the electron density

A study of the Colle-Salvetti functional for ρ2 via an exactly soluble problem

Electronic structure of semiconductor interfaces

Total atomic binding energy via the density functional theory

Formation of sub-bands and the 3D to 2D transition of electrons in a GaAs MESFET

Electronic states in disordered solids. III. Applications to materials science

Symmetry implications for the selection of cluster sizes for semiconductor surfaces

Electronic structure of small sodium clusters

Theoretical studies of the interaction of H2O with small clusters of beryllium atoms†

Ternary semiconductors and ordered pseudobinary alloys: Electronic structure and predictions of new materials

Orthonormalization and symmetry adaptation of crystal orbitals

Avoiding orthogonality problems in the application of the alternant molecular orbital method to solids

Vibrational and rotational frequency shifts of dilute H2, D2, and HD impurities in solid Ar, Kr, and Xe under pressure

Electron energy loss spectroscopy of surface and interface phonons of insulators, semiconductors, and superlattices

Overview of Hückel- and resonance-theoretic approaches to π-network polymers

Electron correlation and electron momenta in polyacetylene

Generation and relaxation of vibrationally-excited H2 molecules by wall collisions

The protonic counterpart of electronegativity

Theoretical low energy proton stopping powers: Effects of sample phase

Structures and spectra of triatomic Silicon-Carbon Compounds

Electric field and surface charge effects on the vibrational frequency of CO chemisorbed on metal surfaces: Cluster model studies for CO/Cu(100)

On the nonlinear schrödinger equation

Breakdown of the Born approximation in Aharonov-Bohm scattering

Properties of the exact universal density and one-matrix functionals

Theoretical photoelectron spectra using local-density function results

Twenty-five years of Sanibel symposia: A brief historic and scientific survey ^†

Factoring the characteristic polynomial ^†

Multireference determinant CI calculations and CASSCF calculations on the CH₃—NO₂ decomposition pathway of nitromethane

Configuration selection in the MCSCF method. I. Application to the B¹∑⁺ state of HF

A study of the Colle-Salvetti functional for ρ₂ via an exactly soluble problem

Theoretical studies of the interaction of H₂O with small clusters of beryllium atoms ^†

Vibrational and rotational frequency shifts of dilute H₂, D₂, and HD impurities in solid Ar, Kr, and Xe under pressure

Generation and relaxation of vibrationally-excited H₂ molecules by wall collisions

Application of the LCGTO-Xα method to chemisorption studies: The cluster Ni₂CO