International Journal of Quantum Chemistry

Papers
(The H4-Index of International Journal of Quantum Chemistry is 21. 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 2022-01-01 to 2026-01-01.)
ArticleCitations
60
56
Comparative ONIOM modeling of 1,3‐butadiene polymerization using Nd(III) and Gd(III) Ziegler–Natta catalyst systems50
Effect of BN substitution on structure, reactivity and spectroscopic properties of polyarylenevinylene systems: A computational insight41
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 Tools40
The weakly bound states in Gaussian wells: From the binding energy of deuteron to the electronic structure of quantum dots40
Issue Information36
Investigation of parameters affecting the high harmonic generation from monolayer WS236
Thermal isomerization of phenylazoindoles: Inversion or rotation? That is the question31
Density functional theory study on interatomic forces and electronic properties of ConMoP(n = 1 ~ 5) cluster30
Issue Information30
Resistance Distance and Kirchhoff Index of Cayley Graphs on Generalized Quaternion Groups29
Computational Investigation of the Ru‐Mediated Preparation of Benzothiazoles From N‐Arylthioureas: Elucidation of the Reaction Mechanism and the Origin of Differing Substrate Reactivity28
The minimal chemical tree for the difference between geometric–arithmetic and Randić indices26
Ultra‐compact accurate wave functions for He‐like and Li‐like iso‐electronic sequences and variational calculus: III. Spin‐quartet state (1s2s3s) 26
Evaluating Degree‐Based Topological Indices in QSPR Modeling of Anticancer Drugs Using Linear and Multilinear Regression25
Gaussian basis functions for an orbital‐free‐related density functional theory of atoms25
Degree‐based topological indices of the molecular structure of hyaluronic acid–methotrexate conjugates in cancer treatment24
Synthesis, Characterization, DFT Analysis, and Antimicrobial Evaluation of Thiazolo[4,5‐d]Pyrimidine and Thiazolo[4,5‐b]Pyridine Derivatives23
DFT Investigations of Non‐Toxic Perovskites RbZnX3 (X = F, Cl, and Br): Analyzing the Structural, Electrical, Optical, Mechanical, and Thermodynamic Properties for Sui23
Li‐decorated black phosphorene: A promising platform for gas molecule adsorption23
The Dynamical Studies for the S + + HD Reaction Us21
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