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 2021-10-01 to 2025-10-01.)

Article	Citations
Mixing the transition metals in transition metal diborides	96
Editorial Board	82
Magnetic field and strain effects in Janus-like Weyl semimetals MoTeSe with four Weyl points	80
Phase-field modelling of electromigration-induced intergranular slit propagation in metal interconnects	76
Virtual texture analysis to understand microstructure effects on deformation twinning and detwinning behavior in BCC metals	73
2D-diffractogram analysis: Kinematic-diffraction simulator for neural-network training-data generation	71
Exploring the necessary complexity of interatomic potentials	70
Calculation of thermomagnetic properties using first-principles density functional theory	69
The structural exploration of thermodynamics and dynamics in Ti-Ni liquid by ab initio molecular dynamics simulation	67
Chemical and oxidation level dependence of mechanical response to uniaxial tensile stress in mono-layered GO nano-flakes	66
The role of anodic hydrogen evolution in magnesium alloy corrosion: A multiphase phase-field model approach	65
Data-driven prediction of ultimate tensile strength in low alloy steel: A machine learning approach	61
Forward to the rising stars virtual special issue of computational materials science	61
Performance of different traditional and machine learning-based atomistic potential functions in the simulation of mechanical behavior of Fe nanowires	59
Investigation of structural, magnetic and electronic properties of CoMnSb superstructure: A DFT study	57
Quantum defects in BeO layered materials	56
Janus Zn3CdC2 and ZnCd3C2 monolayers in carbides: A first-principles study	56
Investigation of pressure impact on physical characteristics of FeSe chalcogenide superconductor: Insights from first principles calculation	55
A computational investigation of electron transport in defected Cu thin films	55
Unraveling the dynamics of stacking fault nucleation in ceramics: A case study of aluminum nitride	54
Effects of the anchoring group of benzophenone-based passivating molecules on the interfacial properties of perovskite	54
Optimization of β-Ga2O3 photocathode performance based on first-principles calculations	52
Compression-torsion coupling behaviours in double-helix nanofibers assembled from negatively curved nanographenes	52
Molecular dynamics simulations of lanthanum chloride by deep learning potential	50
Automated identification and tracking of deformation twin structures in molecular dynamics simulations	49

The contribution of Cr and Ni to hydrogen absorption energy in Fe-Cr-Ni austenitic systems: A first-principles study	48
Mechanical property prediction of random copolymers using uncertainty-based active learning	48
A machine learning approach to predict the structural and magnetic properties of Heusler alloy families	46
Ab initio calculations and empirical potential assessments of the energy and structure of symmetric tilt grain boundaries in tungsten	46
Room temperature dislocation loop dynamics in body-centered cubic refractory multi-principal element alloys	46
Evaluating the influence of non-glide strain on prismatic dislocation in Mg using density functional theory calculations and the Peierls–Nabarro model	45
First-principles study of the electronic, optical, and photovoltaic properties of ferroelectric NaBiSe2	45
Out-of-distribution detection with non-parametric density estimation for models predicting processing history of uranium ore concentrates	44
Electronic and optical properties of Yb-based 1-2-20 materials	43
Diffusion in the TiN and Ti2	43
Impact of van der Waals corrected functionals on monolayer GeSe polymorphs: An in-depth exploration	43
Modeling sputtering deposition of MoS2	42
Twinning and antitwinning in body-centered cubic metals	42
Local wrinkles of van der Waals heterostructures under nanoindentation	41
Ab initio based interface characterization of non-magnetic FCC metals	40