OOIR: Observatory of International Research

Papers

(The H4-Index of Computational Materials Science is 38. 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 2021-05-01 to 2025-05-01.)

Article	Citations
First-principles study of radiation defects in silicon	170
2D-diffractogram analysis: Kinematic-diffraction simulator for neural-network training-data generation	96
Spin polarization and band alignments in the KCaN2	78
Rapid screening of high-entropy alloys using neural networks and constituent elements	75
Exploring the necessary complexity of interatomic potentials	71
Ab initio based interface characterization of non-magnetic FCC metals	64
Nickel-based polycrystalline superalloy composition design framework based on non-dominated sorting genetic algorithm II	61
First principles study on the structural, electronic, and thermophysical properties of BiFeO3	59
Mixing the transition metals in transition metal diborides	57
Editorial Board	57
Structural, electronic, and optoelectronic properties in hybrid system Cs2Sn(I1−xBrx)6: DFT-based study	56
Magnetic field and strain effects in Janus-like Weyl semimetals MoTeSe with four Weyl points	56
Modeling sputtering deposition of MoS2	54
Phase-field modelling of electromigration-induced intergranular slit propagation in metal interconnects	54
Planar Fe:WS2/WS2/Fe:WS2 tunnel junction: Giant magnetoresistance and perfect spin filtering	53
Forward to the rising stars virtual special issue of computational materials science	53
Ab initio calculations and empirical potential assessments of the energy and structure of symmetric tilt grain boundaries in tungsten	52
Scalable morphological accessibility of complex microstructures	51
Performance of different traditional and machine learning-based atomistic potential functions in the simulation of mechanical behavior of Fe nanowires	50
Existence of two-dimensional hole gas at the interface of Bi(Zn, Ti)O	50
Influence of surface energy anisotropy on nucleation and crystallographic texture of polycrystalline deposits	48
Chemo-thermomechanical behaviors of Enzyme-degradable shape memory composite and its heat-enzyme triggered shape memory properties	48
Investigation of structural, magnetic and electronic properties of CoMnSb superstructure: A DFT study	46
Janus Zn3CdC2 and ZnCd3C2 monolayers in carbides: A first-principles study	45
Atomistic aspects of the temperature effect on fracture toughness of a silicon single crystal	45

High pressure and high temperature behaviour of alkali-halide fluorite CaF2 for technological applications	44
Modeling of irradiation-induced microstructure evolution in Fe: Impact of Frenkel pair distribution	44
Temperature effect on irradiation damage in equiatomic multi-component alloys	44
Crystal stabilities and electronic properties of thorium silicide under ambient conditions and high pressures from a first-principles study	44
First-principles study on Ga interactions with Pu surfaces and δ-Pu	44
Dislocation activity in aluminum at ultra-high strain rates: Atomistic investigation and continuum modeling	42
Quantum defects in BeO layered materials	42
A computational investigation of electron transport in defected Cu thin films	41
The contribution of Cr and Ni to hydrogen absorption energy in Fe-Cr-Ni austenitic systems: A first-principles study	41
Investigation of pressure impact on physical characteristics of FeSe chalcogenide superconductor: Insights from first principles calculation	40
Evaluating the influence of non-glide strain on prismatic dislocation in Mg using density functional theory calculations and the Peierls–Nabarro model	40
Electronic and optical properties of Yb-based 1-2-20 materials	38
Local ordering and interatomic bonding in magnetostrictive Fe	38
Mechanical property prediction of random copolymers using uncertainty-based active learning	38