International Journal of Quantum Chemistry

Papers
(The H4-Index of International Journal of Quantum Chemistry is 22. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2021-08-01 to 2025-08-01.)
ArticleCitations
76
68
63
Gaussian basis functions for an orbital‐free‐related density functional theory of atoms53
Investigation of parameters affecting the high harmonic generation from monolayer WS253
Degree‐based topological indices of the molecular structure of hyaluronic acid–methotrexate conjugates in cancer treatment48
Exploring Zn doped η′‐Cu6Sn5: Structural stability, fracture toughness and thermal conductivity39
Thermal isomerization of phenylazoindoles: Inversion or rotation? That is the question38
Cover Image, Volume 121, Issue 2435
Evaluation of the electronic density at critical points of hydrogen bonds: PM7 a good alternative to ab‐initio methods32
Density functional theory study on interatomic forces and electronic properties of ConMoP(n = 1 ~ 5) cluster31
Issue Information30
The weakly bound states in Gaussian wells: From the binding energy of deuteron to the electronic structure of quantum dots28
Li‐decorated black phosphorene: A promising platform for gas molecule adsorption28
Resistance Distance and Kirchhoff Index of Cayley Graphs on Generalized Quaternion Groups26
DFT Investigations of Non‐Toxic Perovskites RbZnX3 (X = F, Cl, and Br): Analyzing the Structural, Electrical, Optical, Mechanical, and Thermodynamic Properties for Sui25
Deciphering the Influence of Alkylene Bridged and Chelating Mode on Pd—C and Pd—X (X = Cl, Br, and I) Bonding Interaction Within Bis‐(NHC)‐Palladium Complexes Using Quantum Chemistry Tools25
Computational Investigation of the Ru‐Mediated Preparation of Benzothiazoles From N‐Arylthioureas: Elucidation of the Reaction Mechanism and the Origin of Differing Substrate Reactivity25
Control of chirality, bond flexing and anharmonicity in an electric field24
Potential energy surface and band gap landscape of molybdenum and titanium disulfides23
Exponentially correlated Hylleraas‐configuration interaction studies of atomic systems. II. Non‐relativistic energies of the 1 through 6 states of the Li+ ion23
On the inclusion of cusp effects in expectation values with explicitly correlated Gaussians22
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