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 2022-08-01 to 2026-08-01.)
ArticleCitations
Comparative ONIOM modeling of 1,3‐butadiene polymerization using Nd(III) and Gd(III) Ziegler–Natta catalyst systems67
Effect of BN substitution on structure, reactivity and spectroscopic properties of polyarylenevinylene systems: A computational insight66
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 Tools61
Issue Information51
Investigation of parameters affecting the high harmonic generation from monolayer WS248
Density functional theory study on interatomic forces and electronic properties of ConMoP(n = 1 ~ 5) cluster47
Issue Information46
Resistance Distance and Kirchhoff Index of Cayley Graphs on Generalized Quaternion Groups40
Computational Investigation of the Ru‐Mediated Preparation of Benzothiazoles From N‐Arylthioureas: Elucidation of the Reaction Mechanism and the Origin of Differing Substrate Reactivity39
The weakly bound states in Gaussian wells: From the binding energy of deuteron to the electronic structure of quantum dots39
Diatomic Metal–Organic Framework Cathode Catalysts for Efficient Oxygen Electrocatalysis33
Insight Into Selective Binding Mechanism of BRD4 to Inhibitors 21r, Lpd22, and XY221 Through Molec33
Li‐decorated black phosphorene: A promising platform for gas molecule adsorption31
Thermal isomerization of phenylazoindoles: Inversion or rotation? That is the question30
The Dynamical Studies for the S + + HD Reaction Us30
Exploring Zn doped η′‐Cu6Sn5: Structural stability, fracture toughness and thermal conductivity28
Synthesis, Characterization, DFT Analysis, and Antimicrobial Evaluation of Thiazolo[4,5‐d]Pyrimidine and Thiazolo[4,5‐b]Pyridine Derivatives27
Structural, Electronic and Magnetic Properties of Cr 2 Zn 27
27
Evaluating Degree‐Based Topological Indices in QSPR Modeling of Anticancer Drugs Using Linear and Multilinear Regression26
Gaussian basis functions for an orbital‐free‐related density functional theory of atoms23
Evaluation of the electronic density at critical points of hydrogen bonds: PM7 a good alternative to ab‐initio methods23
Degree‐based topological indices of the molecular structure of hyaluronic acid–methotrexate conjugates in cancer treatment23
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