OOIR: Observatory of International Research

Papers

(The H4-Index of Computational Materials Science is 39. 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 2021-06-01 to 2025-06-01.)

Article	Citations
2D-diffractogram analysis: Kinematic-diffraction simulator for neural-network training-data generation	174
Exploring the necessary complexity of interatomic potentials	99
Mixing the transition metals in transition metal diborides	77
Editorial Board	73
Magnetic field and strain effects in Janus-like Weyl semimetals MoTeSe with four Weyl points	68
Phase-field modelling of electromigration-induced intergranular slit propagation in metal interconnects	64
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	61
Chemo-thermomechanical behaviors of Enzyme-degradable shape memory composite and its heat-enzyme triggered shape memory properties	61
Investigation of structural, magnetic and electronic properties of CoMnSb superstructure: A DFT study	59
Janus Zn3CdC2 and ZnCd3C2 monolayers in carbides: A first-principles study	57
Crystal stabilities and electronic properties of thorium silicide under ambient conditions and high pressures from a first-principles study	56
Atomistic aspects of the temperature effect on fracture toughness of a silicon single crystal	56
Temperature effect on irradiation damage in equiatomic multi-component alloys	54
High pressure and high temperature behaviour of alkali-halide fluorite CaF2 for technological applications	54
Quantum defects in BeO layered materials	53
Dislocation activity in aluminum at ultra-high strain rates: Atomistic investigation and continuum modeling	52
The contribution of Cr and Ni to hydrogen absorption energy in Fe-Cr-Ni austenitic systems: A first-principles study	51
A computational investigation of electron transport in defected Cu thin films	50
Investigation of pressure impact on physical characteristics of FeSe chalcogenide superconductor: Insights from first principles calculation	50
Mechanical property prediction of random copolymers using uncertainty-based active learning	48
Unraveling the dynamics of stacking fault nucleation in ceramics: A case study of aluminum nitride	48
Effects of the anchoring group of benzophenone-based passivating molecules on the interfacial properties of perovskite	47
Twinning and antitwinning in body-centered cubic metals	46
Virtual texture analysis to understand microstructure effects on deformation twinning and detwinning behavior in BCC metals	46

Emulating microstructural evolution during spinodal decomposition using a tensor decomposed convolutional and recurrent neural network	46
Multiphase-field simulation of the solution heat treatment process in a Ni-based superalloy	45
Compression-torsion coupling behaviours in double-helix nanofibers assembled from negatively curved nanographenes	44
Prediction of the strength of aged Al-Cu alloys with non-hybrid and hybrid {1 0 0}Al plates	43
Optimization of β-Ga2O3 photocathode performance based on first-principles calculations	43
Optimized deep networks for the classification of nanoparticles in scanning electron microscopy imaging	42
Neural network molecular dynamics study of LiGe2(PO4)3: Investigation of structure	42
Toward diverse polymer property prediction using transfer learning	41
Controllable product selectivity and reaction paths in CO2 electroreduction: A study of density functional theories of small Cu M clusters	41
Electronic and optical properties of Yb-based 1-2-20 materials	39
The hardness and electrical conduction in TiB2 and MgB2: Computational insights	39
Stochastic modelling of 3D fiber structures imaged with X-ray microtomography	39
Rapid screening of high-entropy alloys using neural networks and constituent elements	39
The structural exploration of thermodynamics and dynamics in Ti-Ni liquid by ab initio molecular dynamics simulation	39