OOIR: Observatory of International Research

Papers

(The H4-Index of Computational Materials Science is 40. 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.)

Article	Citations
Chemical and oxidation level dependence of mechanical response to uniaxial tensile stress in mono-layered GO nano-flakes	99
The role of anodic hydrogen evolution in magnesium alloy corrosion: A multiphase phase-field model approach	84
Mixing the transition metals in transition metal diborides	81
Editorial Board	80
2D-diffractogram analysis: Kinematic-diffraction simulator for neural-network training-data generation	75
Quantum defects in BeO layered materials	73
A computational investigation of electron transport in defected Cu thin films	73
Out-of-distribution detection with non-parametric density estimation for models predicting processing history of uranium ore concentrates	71
Effects of the anchoring group of benzophenone-based passivating molecules on the interfacial properties of perovskite	71
Diffusion in the TiN and Ti2	70
Electronic and optical properties of Yb-based 1-2-20 materials	68
Impact of van der Waals corrected functionals on monolayer GeSe polymorphs: An in-depth exploration	65
Optimization of β-Ga2O3 photocathode performance based on first-principles calculations	64
Exploring the necessary complexity of interatomic potentials	62
Sensitivity of local cyclic deformation in lath martensite to flow rule and slip system in crystal plasticity	57
The structural exploration of thermodynamics and dynamics in Ti-Ni liquid by ab initio molecular dynamics simulation	57
Structural, electronic, and optoelectronic properties in hybrid system Cs2Sn(I1−xBrx)6: DFT-based study	57
Magnetic field and strain effects in Janus-like Weyl semimetals MoTeSe with four Weyl points	56
Assessing the unsaturated transport and adsorption properties of ions in nanopores of realistic hydrated-calcium-silicate gel using molecular dynamics simulations	56
Existence of two-dimensional hole gas at the interface of Bi(Zn, Ti)O	55
Structural and rheological properties of CuZrAl metallic glasses under pressure preloading	55
A mesoscopic model for the simulation of dynamic mechanical properties of filled elastomers: Filled binary polymer blends	52
First-principles study of radiation defects in silicon	50
Evaluating the influence of non-glide strain on prismatic dislocation in Mg using density functional theory calculations and the Peierls–Nabarro model	49
Nickel-based polycrystalline superalloy composition design framework based on non-dominated sorting genetic algorithm II	49

Janus Zn3CdC2 and ZnCd3C2 monolayers in carbides: A first-principles study	49
Unraveling the dynamics of stacking fault nucleation in ceramics: A case study of aluminum nitride	48
First-principles study on Ga interactions with Pu surfaces and δ-Pu	47
Calculation of thermomagnetic properties using first-principles density functional theory	46
Compression-torsion coupling behaviours in double-helix nanofibers assembled from negatively curved nanographenes	45
Modeling of irradiation-induced microstructure evolution in Fe: Impact of Frenkel pair distribution	45
Forward to the rising stars virtual special issue of computational materials science	45
Investigation of structural, magnetic and electronic properties of CoMnSb superstructure: A DFT study	44
The hardness and electrical conduction in TiB2 and MgB2: Computational insights	44
Investigation of pressure impact on physical characteristics of FeSe chalcogenide superconductor: Insights from first principles calculation	43
Phase-field modelling of electromigration-induced intergranular slit propagation in metal interconnects	43
Scalable morphological accessibility of complex microstructures	43
Local ordering and interatomic bonding in magnetostrictive Fe	43
The contribution of Cr and Ni to hydrogen absorption energy in Fe-Cr-Ni austenitic systems: A first-principles study	42
Toward diverse polymer property prediction using transfer learning	42
Influence of surface energy anisotropy on nucleation and crystallographic texture of polycrystalline deposits	40
Pressure-induced phase-transition to Chern insulating state of IA-Mn-VA compounds	40
Emulating microstructural evolution during spinodal decomposition using a tensor decomposed convolutional and recurrent neural network	40