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 2021-11-01 to 2025-11-01.)
ArticleCitations
72
68
57
Comparative ONIOM modeling of 1,3‐butadiene polymerization using Nd(III) and Gd(III) Ziegler–Natta catalyst systems53
Effect of BN substitution on structure, reactivity and spectroscopic properties of polyarylenevinylene systems: A computational insight49
Exploring Zn doped η′‐Cu6Sn5: Structural stability, fracture toughness and thermal conductivity39
The weakly bound states in Gaussian wells: From the binding energy of deuteron to the electronic structure of quantum dots38
Strain effects on the structural, electronic, optical and thermoelectric properties of Si2SeS monolayer with puckered honeycomb structure: A first‐principles study37
Computation of entropy measures for phthalocyanines and porphyrins dendrimers34
Gaussian basis functions for an orbital‐free‐related density functional theory of atoms31
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 Tools30
Ultra‐compact accurate wave functions for He‐like and Li‐like iso‐electronic sequences and variational calculus: III. Spin‐quartet state (1s2s3s) 29
Issue Information29
Investigation of parameters affecting the high harmonic generation from monolayer WS228
Thermal isomerization of phenylazoindoles: Inversion or rotation? That is the question28
Cover Image, Volume 121, Issue 2426
Density functional theory study on interatomic forces and electronic properties of ConMoP(n = 1 ~ 5) cluster25
Evaluation of the electronic density at critical points of hydrogen bonds: PM7 a good alternative to ab‐initio methods25
Issue Information24
Computational Investigation of the Ru‐Mediated Preparation of Benzothiazoles From N‐Arylthioureas: Elucidation of the Reaction Mechanism and the Origin of Differing Substrate Reactivity23
Resistance Distance and Kirchhoff Index of Cayley Graphs on Generalized Quaternion Groups23
The minimal chemical tree for the difference between geometric–arithmetic and Randić indices22
Degree‐based topological indices of the molecular structure of hyaluronic acid–methotrexate conjugates in cancer treatment22
Noncovalent interactions of 1,4‐dithiafulvene and nitroaromatics: A combined DFT and ab initio molecular dynamics (AIMD) study22
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