International Journal of Quantum Chemistry: Vol 111, No 9

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International Journal of Quantum Chemistry

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International Journal of Quantum Chemistry: Volume 111, Issue 9

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Theoretical and Computational Developments

Computational study of FOX-7 synthesis in a solvated reaction system

Approximate solutions of the Schrödinger equation with the generalized Morse potential model including the centrifugal term

On experimental versus theoretically calculated properties of thiadiazole derivatives

A new approach to the exact and approximate anharmonic vibrational partition function of diatomic and polyatomic molecules utilizing Morse and Rosen–Morse oscillators†

The impact of basis set superposition error on the structure of ππ dimers

Ab initio calculations of surface electronic states in indium oxide

A DFT study of a novel oxime anticancer trans platinum complex: Monofunctional and bifunctional binding to purine bases

Configuration interaction calculations on the 2P ground state of boron atom and C+ using Slater orbitals

A quest for the algorithm for evaluating the molecular hardness

Determination of some descriptors of the real world working on the fundamental identity of the basic concept and the origin of the electronegativity and the global hardness of atoms, part 1: Evaluation of internuclear bond distance of some heteronuclear diatomics

A perturbation theory without energy corrections

Whether there is a hardness equalization principle analogous to the electronegativity equalization principle—A quest

Toward a regional quantum description of the positronic systems: Primary considerations

The quantum theory of atoms in positronic molecules: A case study on diatomic species

The quantum theory of atoms in positronic molecules: The subsystem variational procedure

Properties, Dynamics and Electronic Structure of Atoms and Molecules

Theoretical study of third-row transition metal monofluorides

Theoretical study of the reactions of lanthanide ions (Ce+, Pr+) with CO2 in the gas phase

Properties, Dynamics, and Electronic Structure of Atoms and Molecules

Theoretical investigation on enantioselective Biginelli reaction catalyzed by natural tartaric acid

DFT study of the structure and property of small organic hole-transporting molecules

Properties, Dynamics and Electronic Structure of Atoms and Molecules

Uranyl complexation by monodentate nitrogen donor ligands. A relativistic density functional study

The nitric oxide adsorption on gold neutral, cation, and anion atoms: A comparative ab initio MRCI—MRPT2 studies†

Properties, Dynamics, and Electronic Structure of Atoms and Molecules

Spectroscopic characterization of aminoacetonitrile, its ions and protonated aminoacetonitrile using quantum chemical methods

Properties, Dynamics and Electronic Structure of Atoms and Molecules

Ergodicity and rapid electron delocalization – The dynamical mechanism of atomic reactivity and covalent bonding

Properties, Dynamics, and Electronic Structure of Atoms and Molecules

First principles investigation on the key factors of broad absorption spectra and electronic properties for oligothiophene and its derivatives for solar cells

Structure and optical spectra of bis(pyrrol-2-ylmethyleneamine) complexes: A DFT and TDDFT study of the self-assembly complexes of bis(pyrrol-2-ylmethyleneamine) ligands linked by alkyl spacers with Cu(II)

Theoretical study on structures and vibrational spectra of M+(H2O)Ar (M = Cu, Ag, Au)

Multiphoton association reaction He + H+ → HeH+ steered by ultra-short laser pulse

Combined experimental and computational modeling studies on 4-[(2-hydroxy-3-methylbenzylidene) amino]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

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

Theoretical estimates of the IR spectrum of formamide intercalated into kaolinite

An ONIOM and DFT study of water and ammonia adsorption on anatase TiO2 (001) cluster

Theoretical Biochemistry and Biophysics

Hydrogen atom abstraction reactions of the sugar moiety of 2′-deoxyguanosine with an OH radical: A quantum chemical study

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A new approach to the exact and approximate anharmonic vibrational partition function of diatomic and polyatomic molecules utilizing Morse and Rosen–Morse oscillators ^†

Configuration interaction calculations on the ²P ground state of boron atom and C⁺ using Slater orbitals

Theoretical study of the reactions of lanthanide ions (Ce⁺, Pr⁺) with CO₂ in the gas phase

The nitric oxide adsorption on gold neutral, cation, and anion atoms: A comparative ab initio MRCI—MRPT2 studies ^†

Theoretical study on structures and vibrational spectra of M⁺(H₂O)Ar (M = Cu, Ag, Au)

Multiphoton association reaction He + H⁺ → HeH⁺ steered by ultra-short laser pulse

An ONIOM and DFT study of water and ammonia adsorption on anatase TiO₂ (001) cluster