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 2021-09-01 to 2025-09-01.)
ArticleCitations
76
68
64
Thermal isomerization of phenylazoindoles: Inversion or rotation? That is the question55
Cover Image, Volume 121, Issue 2449
Evaluation of the electronic density at critical points of hydrogen bonds: PM7 a good alternative to ab‐initio methods42
Density functional theory study on interatomic forces and electronic properties of ConMoP(n = 1 ~ 5) cluster38
Issue Information36
Li‐decorated black phosphorene: A promising platform for gas molecule adsorption33
Resistance Distance and Kirchhoff Index of Cayley Graphs on Generalized Quaternion Groups31
Investigation of parameters affecting the high harmonic generation from monolayer WS230
Computational Investigation of the Ru‐Mediated Preparation of Benzothiazoles From N‐Arylthioureas: Elucidation of the Reaction Mechanism and the Origin of Differing Substrate Reactivity30
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 Tools28
Gaussian basis functions for an orbital‐free‐related density functional theory of atoms28
Exponentially correlated Hylleraas‐configuration interaction studies of atomic systems. II. Non‐relativistic energies of the 1 through 6 states of the Li+ ion26
On the inclusion of cusp effects in expectation values with explicitly correlated Gaussians26
Strain effects on the structural, electronic, optical and thermoelectric properties of Si2SeS monolayer with puckered honeycomb structure: A first‐principles study25
Noncovalent interactions of 1,4‐dithiafulvene and nitroaromatics: A combined DFT and ab initio molecular dynamics (AIMD) study25
Ultra‐compact accurate wave functions for He‐like and Li‐like iso‐electronic sequences and variational calculus: III. Spin‐quartet state (1s2s3s) 25
Computation of entropy measures for phthalocyanines and porphyrins dendrimers23
Issue Information23
The minimal chemical tree for the difference between geometric–arithmetic and Randić indices22
Effect of BN substitution on structure, reactivity and spectroscopic properties of polyarylenevinylene systems: A computational insight22
Exploring Zn doped η′‐Cu6Sn5: Structural stability, fracture toughness and thermal conductivity22
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