OOIR: Observatory of International Research

Papers

(The H4-Index of Computational Materials Science is 42. 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 2022-06-01 to 2026-06-01.)

Article	Citations
Chemical and oxidation level dependence of mechanical response to uniaxial tensile stress in mono-layered GO nano-flakes	129
The role of anodic hydrogen evolution in magnesium alloy corrosion: A multiphase phase-field model approach	122
Mixing the transition metals in transition metal diborides	105
Editorial Board	102
The hardness and electrical conduction in TiB2 and MgB2: Computational insights	97
Structural, electronic, and optoelectronic properties in hybrid system Cs2Sn(I1−xBrx)6: DFT-based study	80
Virtual texture analysis to understand microstructure effects on deformation twinning and detwinning behavior in BCC metals	75
Quantum defects in BeO layered materials	74
Effects of the anchoring group of benzophenone-based passivating molecules on the interfacial properties of perovskite	70
Out-of-distribution detection with non-parametric density estimation for models predicting processing history of uranium ore concentrates	67
Magnetic field and strain effects in Janus-like Weyl semimetals MoTeSe with four Weyl points	65
Assessing the unsaturated transport and adsorption properties of ions in nanopores of realistic hydrated-calcium-silicate gel using molecular dynamics simulations	61
Janus Zn3CdC2 and ZnCd3C2 monolayers in carbides: A first-principles study	60
Compression-torsion coupling behaviours in double-helix nanofibers assembled from negatively curved nanographenes	59
Investigation of structural, magnetic and electronic properties of CoMnSb superstructure: A DFT study	57
Optimization of β-Ga2O3 photocathode performance based on first-principles calculations	56
First-principles study on Ga interactions with Pu surfaces and δ-Pu	56
Ab initio based interface characterization of non-magnetic FCC metals	55
Dimensionality and strain-dependent properties of Orthorhombic (100) NaTaO3 thin films: A comprehensive DFT investigation	54
Sensitivity of local cyclic deformation in lath martensite to flow rule and slip system in crystal plasticity	53
Planar Fe:WS2/WS2/Fe:WS2 tunnel junction: Giant magnetoresistance and perfect spin filtering	53
Modeling of irradiation-induced microstructure evolution in Fe: Impact of Frenkel pair distribution	53
Dislocation activity in aluminum at ultra-high strain rates: Atomistic investigation and continuum modeling	51
A mesoscopic model for the simulation of dynamic mechanical properties of filled elastomers: Filled binary polymer blends	51
Spin polarization and band alignments in the KCaN2	50

Molecular dynamics simulation and characterization of the low-temperature subsurface deposition of FeCoNiCrMn high-entropy alloy thin films	50
Trajectory-dependent electronic energy losses in ion range simulations	49
Mechanical property prediction of random copolymers using uncertainty-based active learning	49
Neural network molecular dynamics study of LiGe2(PO4)3: Investigation of structure	49
SSFormer: Self-supervised transformer model for predicting the properties of crystalline materials	49
A deep learning strategy to calibrate heteroatomic interactions in metal alloys	47
Predicting nucleation textures in interstitial-free steel: Combined effect of oriented nucleation theory and strain-induced boundary migration	46
Optimized deep networks for the classification of nanoparticles in scanning electron microscopy imaging	46
Automated identification and tracking of deformation twin structures in molecular dynamics simulations	45
Ab initio calculations and empirical potential assessments of the energy and structure of symmetric tilt grain boundaries in tungsten	44
Deep learning inter-atomic potential for irradiation damage in 3C-SiC	44
Nickel-based polycrystalline superalloy composition design framework based on non-dominated sorting genetic algorithm II	43
A computational investigation of electron transport in defected Cu thin films	43
Investigation of pressure impact on physical characteristics of FeSe chalcogenide superconductor: Insights from first principles calculation	43
Insights into electrolyte reactivity at the Li metal surface from density functional theory	43
Performance of different traditional and machine learning-based atomistic potential functions in the simulation of mechanical behavior of Fe nanowires	43
A surrogate for computationally efficient crystal plasticity modeling via database and polynomial interpolation	42
Computer vision of ferrite, pearlite, austenite, bainite, and martensite: A deep learning framework toward high-throughput analysis of steel microstructure	42
The structural exploration of thermodynamics and dynamics in Ti-Ni liquid by ab initio molecular dynamics simulation	42