Proceedings of the International Symposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods: International Journal of Quantum Chemistry: Vol 65, No 5

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International Journal of Quantum Chemistry: Volume 65, Issue 5

Special Issue:Proceedings of the International Symposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods

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Introduction

Foundations of quantum mechanics: Building on von Neumann's heritage

Does quantum probability predict frequency?

Nonrigid systems in chemistry: A unified view

Kinetic energy functional derivative for the Thomas–Fermi atom in D dimensions

On computing the molecular detour matrix

Many-body valence-bond theory

Fully variational optimization of modern VB wave functions using the CASVB strategy

Density-functional method for very large systems with LCAO basis sets

Comparison of electron propagator methods for calculating electron detachment energies of anions

Finite temperature ab initio calculation by path integral Monte Carlo method

Real-space multigrid solution of electrostatics problems and the Kohn–Sham equations

Floquet quasi-energies and eigenfunctions of the parabolic barrier

Maximum principles in DFT from reciprocal variational problem

Exact numerical calculations of dissociative-ionization of molecular ions in intense laser fields: Non-Born–Oppenheimer dynamics

A quadrature formula for correlation integrals

Shape transitions in polymer mushrooms compressed by a finite-size obstacle

Real-space multigrid methods for large-scale electronic structure problems

Relativistic many-body perturbation calculations for Zn and Cd and their singly ionized ions

Hyperfine structure constants of (d+s)3 states in La I and the Zr II and Hf II isoelectronic sequences

Scalar-relativistic LCGTO DFT calculations for atoms using the Douglas–Kroll transformation

Correlated relativistic calculation of the giant resonance in the Gd3+ absorption spectrum

Effective potential for e-atom scattering by DCS minimization at intermediate energies

Low-energy electron scattering from a model H2 potential using finite elements in two dimensions

Scattering by a potential separable in ellipsoidal coordinates

Transannular interactions in S82+ and Se82+: Reality or artifact?

Laser-induced alignment dynamics in multiphoton dissociation of H2+

An ab initio study of oxygen vacancies and doping process of Nb and Cr atoms on TiO2 (110) surface models

Ab initio calculations of the magnetic exchange coupling in sulfur-bridged binuclear Ni(II) complexes

Reaction path for the insertion reaction of SnCl2 into the Pt(SINGLE BOND)Cl bond: An ab initio study

Study of ground and excited states of doped polyacetylene

Free and hindered rotations in endohedral C60 fullerene complexes

Calculation of frequency-dependent polarizabilities for open-shell systems at the second-order Møller–Plesset perturbation theory level based on the quasi-energy derivative method

Electron correlation effects upon the static (hyper)polarizabilities of push-pull conjugated polyenes and polyynes

Vibrational versus electronic first hyperpolarizabilities of mono- and disubstituted benzenes: An ab initio coupled Hartree–Fock investigation

Theoretical studies of second hyperpolarizability by path integral method: Effects of external magnetic field

C(SINGLE BOND)H(DOTTED BOND)O and N(SINGLE BOND)H(DOTTED BOND)O hydrogen bonds in liquid amides investigated by Monte Carlo simulation

Understanding the mechanism of the addition of organomagnesium reagents to 2-hydroxypropanal: An ab initio molecular orbital analysis

A semiempirical study on the ring-opening process for the cyclopropanone, 2,2-dimethylcyclopropanone, trans-2,3-di-tert-butylcyclopropanone, and spiro(bicyclo[2.2.1]heptane-2.1′-cyclopropan)-2′-one systems in solution

Ab initio studies on the Ziegler–Natta polymerization mechanisms of ethylene and propylene. Role of cocatalysis and stereoregulation

Systematic study of the lowest energy states of Aun (n=1–4) using DFT

Ab initio prediction of the geometry and IR frequencies of the mono- and dihydrated complexes of the oxo-amino-tautomers of guanine

A molecular orbital study of the dimerization process of vinyl monomers

CASSCF, MP2, and CASMP2 studies on addition reaction of singlet molecular oxygen to ethylene molecule

Quantum chemical study of the molecular dynamics of hydrated Li+ And Be2+ cations

Vibrational analysis of TeCl4. II. A Hartree–Fock, MP2, and density functional study

Computation of vibrational frequencies for adsorbates on surfaces

Theoretical studies on the catalytic activity of Ag surface for the oxidation of olefins

Simulations of laser-assisted field emission within the local density approximation of Kohn–Sham density-functional theory

Theoretical calculation of carbon clusters

Spin-averaged Hartree–Fock procedure for spectroscopic calculations: The absorption spectrum of Mn2+ in ZnS crystals

Calculation of the absorption spectrum of benzene in condensed phase. A study of the solvent effects

Structure of the correlation–kinetic component of the Kohn–Sham exchange potential in atoms and at metal surfaces

Forces between atoms and atomic planes in condensed metallic phases and in semiconducting silicon

A theoretical study of the electronic structure of transition-element carbides MnC (M=Fe, Ni, Cu, n=1, 5; and M=Ti, n=1, 7) and their interactions with an O atom by DFT methods

Density matrix methods for semiconductor Coulomb dynamics

Electronic and structural properties of defects in c-BN

Possibilities of charge- and/or spin-mediated superconductors and photo-induced superconductors in the intermediate region of metal–insulator transitions

Two novel applications of Shepard-type interpolation for polyatomic systems: Reduced dimensionality HOCO and full dimensionality Ar-HCO

Density functional cluster description of ionic materials: Improved boundary conditions for MgO clusters with the help of cation model potentials

Late transition-metal multiple bonding: Platinum phosphinidenes and ruthenium alkylidenes

Bethe–Bloch stopping power parameters for polystyrene, kapton, and mylar

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Hyperfine structure constants of (d+s)³ states in La I and the Zr II and Hf II isoelectronic sequences

Correlated relativistic calculation of the giant resonance in the Gd³⁺ absorption spectrum

Low-energy electron scattering from a model H₂ potential using finite elements in two dimensions

Transannular interactions in S₈²⁺ and Se₈²⁺: Reality or artifact?

Laser-induced alignment dynamics in multiphoton dissociation of H₂⁺

An ab initio study of oxygen vacancies and doping process of Nb and Cr atoms on TiO₂ (110) surface models

Reaction path for the insertion reaction of SnCl₂ into the Pt(SINGLE BOND)Cl bond: An ab initio study

Free and hindered rotations in endohedral C₆₀ fullerene complexes

Systematic study of the lowest energy states of Au_n (n=1–4) using DFT

Quantum chemical study of the molecular dynamics of hydrated Li⁺ And Be²⁺ cations

Vibrational analysis of TeCl₄. II. A Hartree–Fock, MP2, and density functional study

Spin-averaged Hartree–Fock procedure for spectroscopic calculations: The absorption spectrum of Mn²⁺ in ZnS crystals

A theoretical study of the electronic structure of transition-element carbides M_nC (M=Fe, Ni, Cu, n=1, 5; and M=Ti, n=1, 7) and their interactions with an O atom by DFT methods