OOIR: Observatory of International Research

Papers

(The H4-Index of Computational Materials Science is 41. 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 2022-01-01 to 2026-01-01.)

Article	Citations
Chemical and oxidation level dependence of mechanical response to uniaxial tensile stress in mono-layered GO nano-flakes	107
The role of anodic hydrogen evolution in magnesium alloy corrosion: A multiphase phase-field model approach	86
Mixing the transition metals in transition metal diborides	85
Editorial Board	82
Predicting nucleation textures in interstitial-free steel: Combined effect of oriented nucleation theory and strain-induced boundary migration	78
First-principles study of the electronic, optical, and photovoltaic properties of ferroelectric NaBiSe2	77
Effect of irradiation damage on the tensile deformation of α-zircon	77
Morphological evolution of γ' and γ'' precipitation in a model superalloy: Insights from 3D phase-field simulations	76
Quantum defects in BeO layered materials	75
Resistive switching behavior and bandgap analysis of two-dimensional HfS2 via density functional theory simulations	75
A computational investigation of electron transport in defected Cu thin films	68
Effects of the anchoring group of benzophenone-based passivating molecules on the interfacial properties of perovskite	68
Out-of-distribution detection with non-parametric density estimation for models predicting processing history of uranium ore concentrates	65
Electronic and optical properties of Yb-based 1-2-20 materials	64
Existence of two-dimensional hole gas at the interface of Bi(Zn, Ti)O	62
The structural exploration of thermodynamics and dynamics in Ti-Ni liquid by ab initio molecular dynamics simulation	60
Magnetic field and strain effects in Janus-like Weyl semimetals MoTeSe with four Weyl points	59
Assessing the unsaturated transport and adsorption properties of ions in nanopores of realistic hydrated-calcium-silicate gel using molecular dynamics simulations	58
Unraveling the dynamics of stacking fault nucleation in ceramics: A case study of aluminum nitride	55
Phase-field modelling of electromigration-induced intergranular slit propagation in metal interconnects	53
Calculation of thermomagnetic properties using first-principles density functional theory	52
Janus Zn3CdC2 and ZnCd3C2 monolayers in carbides: A first-principles study	52
Forward to the rising stars virtual special issue of computational materials science	51
Compression-torsion coupling behaviours in double-helix nanofibers assembled from negatively curved nanographenes	50
Modeling of irradiation-induced microstructure evolution in Fe: Impact of Frenkel pair distribution	50

Investigation of structural, magnetic and electronic properties of CoMnSb superstructure: A DFT study	49
Scalable morphological accessibility of complex microstructures	48
First-principles study on Ga interactions with Pu surfaces and δ-Pu	48
Local ordering and interatomic bonding in magnetostrictive Fe	48
High pressure and high temperature behaviour of alkali-halide fluorite CaF2 for technological applications	47
The hardness and electrical conduction in TiB2 and MgB2: Computational insights	47
Room temperature dislocation loop dynamics in body-centered cubic refractory multi-principal element alloys	46
Performance of different traditional and machine learning-based atomistic potential functions in the simulation of mechanical behavior of Fe nanowires	45
Structural and electronic transformations of lithium selenide during delithiation: A density functional theory study	45
Ab initio based interface characterization of non-magnetic FCC metals	44
Planar Fe:WS2/WS2/Fe:WS2 tunnel junction: Giant magnetoresistance and perfect spin filtering	43
Dimensionality and strain-dependent properties of Orthorhombic (100) NaTaO3 thin films: A comprehensive DFT investigation	43
Tunable indirect to direct band gap transition of Fe2	41
Neural network molecular dynamics study of LiGe2(PO4)3: Investigation of structure	41
Controllable product selectivity and reaction paths in CO2 electroreduction: A study of density functional theories of small Cu M clusters	41
Sensitivity of local cyclic deformation in lath martensite to flow rule and slip system in crystal plasticity	41