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 2021-09-01 to 2025-09-01.)

Article	Citations
Mixing the transition metals in transition metal diborides	91
Editorial Board	79
Magnetic field and strain effects in Janus-like Weyl semimetals MoTeSe with four Weyl points	78
Phase-field modelling of electromigration-induced intergranular slit propagation in metal interconnects	73
2D-diffractogram analysis: Kinematic-diffraction simulator for neural-network training-data generation	70
Virtual texture analysis to understand microstructure effects on deformation twinning and detwinning behavior in BCC metals	70
Exploring the necessary complexity of interatomic potentials	69
The hardness and electrical conduction in TiB2 and MgB2: Computational insights	65
Forward to the rising stars virtual special issue of computational materials science	64
Performance of different traditional and machine learning-based atomistic potential functions in the simulation of mechanical behavior of Fe nanowires	63
Investigation of structural, magnetic and electronic properties of CoMnSb superstructure: A DFT study	62
Quantum defects in BeO layered materials	57
Janus Zn3CdC2 and ZnCd3C2 monolayers in carbides: A first-principles study	57
The contribution of Cr and Ni to hydrogen absorption energy in Fe-Cr-Ni austenitic systems: A first-principles study	56
A computational investigation of electron transport in defected Cu thin films	55
Effects of the anchoring group of benzophenone-based passivating molecules on the interfacial properties of perovskite	54
Unraveling the dynamics of stacking fault nucleation in ceramics: A case study of aluminum nitride	54
Compression-torsion coupling behaviours in double-helix nanofibers assembled from negatively curved nanographenes	54
Investigation of pressure impact on physical characteristics of FeSe chalcogenide superconductor: Insights from first principles calculation	54
Optimization of β-Ga2O3 photocathode performance based on first-principles calculations	53
Prediction of the strength of aged Al-Cu alloys with non-hybrid and hybrid {1 0 0}Al plates	52
Local wrinkles of van der Waals heterostructures under nanoindentation	52
Ab initio based interface characterization of non-magnetic FCC metals	51
Assessing the unsaturated transport and adsorption properties of ions in nanopores of realistic hydrated-calcium-silicate gel using molecular dynamics simulations	50
Controllable product selectivity and reaction paths in CO2 electroreduction: A study of density functional theories of small Cu M clusters	49

Local ordering and interatomic bonding in magnetostrictive Fe	48
First-principles study on Ga interactions with Pu surfaces and δ-Pu	47
Existence of two-dimensional hole gas at the interface of Bi(Zn, Ti)O	46
Automated identification and tracking of deformation twin structures in molecular dynamics simulations	45
Emulating microstructural evolution during spinodal decomposition using a tensor decomposed convolutional and recurrent neural network	45
Sensitivity of local cyclic deformation in lath martensite to flow rule and slip system in crystal plasticity	45
Dislocation activity in aluminum at ultra-high strain rates: Atomistic investigation and continuum modeling	45
Temperature effect on irradiation damage in equiatomic multi-component alloys	45
Neural network molecular dynamics study of LiGe2(PO4)3: Investigation of structure	42
A mesoscopic model for the simulation of dynamic mechanical properties of filled elastomers: Filled binary polymer blends	42
Molecular dynamics simulations of lanthanum chloride by deep learning potential	42
Scalable morphological accessibility of complex microstructures	41
Dimensionality and strain-dependent properties of Orthorhombic (100) NaTaO3 thin films: A comprehensive DFT investigation	41
Nickel-based polycrystalline superalloy composition design framework based on non-dominated sorting genetic algorithm II	41
Planar Fe:WS2/WS2/Fe:WS2 tunnel junction: Giant magnetoresistance and perfect spin filtering	41
Spin polarization and band alignments in the KCaN2	40
Modeling of irradiation-induced microstructure evolution in Fe: Impact of Frenkel pair distribution	40