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 2021-08-01 to 2025-08-01.)

Article	Citations
Mixing the transition metals in transition metal diborides	101
Editorial Board	87
Magnetic field and strain effects in Janus-like Weyl semimetals MoTeSe with four Weyl points	76
Phase-field modelling of electromigration-induced intergranular slit propagation in metal interconnects	74
Virtual texture analysis to understand microstructure effects on deformation twinning and detwinning behavior in BCC metals	69
Exploring the necessary complexity of interatomic potentials	68
2D-diffractogram analysis: Kinematic-diffraction simulator for neural-network training-data generation	68
The hardness and electrical conduction in TiB2 and MgB2: Computational insights	67
Forward to the rising stars virtual special issue of computational materials science	63
Performance of different traditional and machine learning-based atomistic potential functions in the simulation of mechanical behavior of Fe nanowires	62
Janus Zn3CdC2 and ZnCd3C2 monolayers in carbides: A first-principles study	61
Investigation of structural, magnetic and electronic properties of CoMnSb superstructure: A DFT study	61
Crystal stabilities and electronic properties of thorium silicide under ambient conditions and high pressures from a first-principles study	56
Quantum defects in BeO layered materials	55
Investigation of pressure impact on physical characteristics of FeSe chalcogenide superconductor: Insights from first principles calculation	54
A computational investigation of electron transport in defected Cu thin films	54
The contribution of Cr and Ni to hydrogen absorption energy in Fe-Cr-Ni austenitic systems: A first-principles study	54
Effects of the anchoring group of benzophenone-based passivating molecules on the interfacial properties of perovskite	53
Unraveling the dynamics of stacking fault nucleation in ceramics: A case study of aluminum nitride	53
Compression-torsion coupling behaviours in double-helix nanofibers assembled from negatively curved nanographenes	51
Optimization of β-Ga2O3 photocathode performance based on first-principles calculations	50
Local wrinkles of van der Waals heterostructures under nanoindentation	49
Prediction of the strength of aged Al-Cu alloys with non-hybrid and hybrid {1 0 0}Al plates	49
Assessing the unsaturated transport and adsorption properties of ions in nanopores of realistic hydrated-calcium-silicate gel using molecular dynamics simulations	48
Ab initio based interface characterization of non-magnetic FCC metals	48

Controllable product selectivity and reaction paths in CO2 electroreduction: A study of density functional theories of small Cu M clusters	47
Optimized deep networks for the classification of nanoparticles in scanning electron microscopy imaging	47
Local ordering and interatomic bonding in magnetostrictive Fe	46
Existence of two-dimensional hole gas at the interface of Bi(Zn, Ti)O	45
First-principles study on Ga interactions with Pu surfaces and δ-Pu	45
Emulating microstructural evolution during spinodal decomposition using a tensor decomposed convolutional and recurrent neural network	44
Temperature effect on irradiation damage in equiatomic multi-component alloys	44
Morphological evolution of γ' and γ'' precipitation in a model superalloy: Insights from 3D phase-field simulations	44
Sensitivity of local cyclic deformation in lath martensite to flow rule and slip system in crystal plasticity	43
Automated identification and tracking of deformation twin structures in molecular dynamics simulations	43
Dislocation activity in aluminum at ultra-high strain rates: Atomistic investigation and continuum modeling	42
Influence of surface energy anisotropy on nucleation and crystallographic texture of polycrystalline deposits	41
The exploration of physical properties of 2D MXenes M3N2 (M= Ti, Hf, Zr, Mo) through the first principles approach: The energy harvesting materials	41
High pressure and high temperature behaviour of alkali-halide fluorite CaF2 for technological applications	41
Tunable indirect to direct band gap transition of Fe2	41
First-principles study of radiation defects in silicon	40
Molecular dynamics simulations of lanthanum chloride by deep learning potential	40
Ab initio calculations and empirical potential assessments of the energy and structure of symmetric tilt grain boundaries in tungsten	40