International Journal of Quantum Chemistry

Papers
(The H4-Index of International Journal of Quantum Chemistry is 23. 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 2021-05-01 to 2025-05-01.)
ArticleCitations
Cover Image, Volume 121, Issue 1869
62
Cover Image, Volume 121, Issue 2454
50
Potential energy surface and band gap landscape of molybdenum and titanium disulfides48
Density functional theory study on interatomic forces and electronic properties of ConMoP(n = 1 ~ 5) cluster47
Computational Investigation of the Ru‐Mediated Preparation of Benzothiazoles From N‐Arylthioureas: Elucidation of the Reaction Mechanism and the Origin of Differing Substrate Reactivity42
41
Effect of BN substitution on structure, reactivity and spectroscopic properties of polyarylenevinylene systems: A computational insight39
Evaluation of the electronic density at critical points of hydrogen bonds: PM7 a good alternative to ab‐initio methods37
Exploring Zn doped η′‐Cu6Sn5: Structural stability, fracture toughness and thermal conductivity33
Issue Information30
Accelerating optical reporting for conformation of tyrosine kinase inhibitors in solutions29
Strain effects on the structural, electronic, optical and thermoelectric properties of Si2SeS monolayer with puckered honeycomb structure: A first‐principles study29
Control of chirality, bond flexing and anharmonicity in an electric field27
Exponentially correlated Hylleraas‐configuration interaction studies of atomic systems. II. Non‐relativistic energies of the 1 through 6 states of the Li+ ion27
Investigation of parameters affecting the high harmonic generation from monolayer WS226
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 Tools26
Resistance Distance and Kirchhoff Index of Cayley Graphs on Generalized Quaternion Groups25
Issue Information25
Computation of entropy measures for phthalocyanines and porphyrins dendrimers24
The weakly bound states in Gaussian wells: From the binding energy of deuteron to the electronic structure of quantum dots23
Thermal isomerization of phenylazoindoles: Inversion or rotation? That is the question23
Gaussian basis functions for an orbital‐free‐related density functional theory of atoms23
Noncovalent interactions of 1,4‐dithiafulvene and nitroaromatics: A combined DFT and ab initio molecular dynamics (AIMD) study23
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