International Journal of Quantum Chemistry: Vol 108, No 3

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International Journal of Quantum Chemistry

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International Journal of Quantum Chemistry: Volume 108, Issue 3

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Theoretical and Computational Developments

Decomposition of deformation density into orbital components

Theoretical study of hydrogen-bonded complexes of benzene with hydrides of astrochemical interest

Improving the TDDFT calculation of low-lying excited states for polycyclic aromatic hydrocarbons using the Tamm–Dancoff approximation

The symmetry group of nonrigid tetramethylsilane

Stability, structural properties, and dissociation pathways of silylidyne-amines RSiN and silylidyne-phosphanes RSiP (R = F, Cl)

Theoretical electronic structure of the molecule ScBr

Characterization of the NH···ON and NH···NO H-bonds in nitrosamine dimers

Analytical optimization of exponent values in protonic and deuteronic Gaussian-type functions by elimination of translational and rotational motions from multi-component molecular orbital scheme

Kinetics of decomposition pathways of an energetic GZT molecule

Numerical calculation of overlap and kinetic integrals in prolate spheroidal coordinates. II

Monte Carlo computation of ground-state energy derivatives

Kirchhoff index of linear hexagonal chains

Properties, Dynamics, and Electronic Structure of Atoms and Molecules

Crystal structure and theoretical calculations of Julocrotine, a natural product with antileishmanial activity†‡

A combined computational and experimental approach for investigating a hydrogen-bonded supermolecular compound comprising benzimidazole and malonic acid

Ammoniated solvation of excess electrons on molecular surfaces

Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters

Interactions of aminomethylphosphonic acid and sarcosine with montmorillonite interlayer surfaces

A molecular orbital explanation for the BN bond shortening in H3BNH3 on going from the gaseous to the solid state

The effect of methyl group on the cooperativity between three types of hydrogen bond: OH···O, CH···O, and OH···π

Theoretical Biochemistry and Biophysics

Solvation of excess electrons trapped in charge pockets on hydrated molecular surfaces

Trapping excess electrons in charge pockets on molecular surfaces in an argon matrix

Localized electron traps on extended molecular surfaces

Density functional computational studies on the glucose and glycine Maillard reaction: Formation of the Amadori rearrangement products

Formation of simple organic molecules in the interstellar medium

Periodicity in proton conduction along a H-bonded chain. Application to biomolecules

Correction(s) for this article

Erratum: Periodicity in proton conduction along a H-bonded chain. Application to biomolecules

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Crystal structure and theoretical calculations of Julocrotine, a natural product with antileishmanial activity ^†^‡

A molecular orbital explanation for the BN bond shortening in H₃BNH₃ on going from the gaseous to the solid state