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 2022-08-01 to 2026-08-01.)

Article	Citations
Chemical and oxidation level dependence of mechanical response to uniaxial tensile stress in mono-layered GO nano-flakes	134
Mixing the transition metals in transition metal diborides	131
Editorial Board	113
Structural, electronic, and optoelectronic properties in hybrid system Cs2Sn(I1−xBrx)6: DFT-based study	108
Virtual texture analysis to understand microstructure effects on deformation twinning and detwinning behavior in BCC metals	104
Quantum defects in BeO layered materials	84
Effects of the anchoring group of benzophenone-based passivating molecules on the interfacial properties of perovskite	77
Out-of-distribution detection with non-parametric density estimation for models predicting processing history of uranium ore concentrates	74
Magnetic field and strain effects in Janus-like Weyl semimetals MoTeSe with four Weyl points	71
Janus Zn3CdC2 and ZnCd3C2 monolayers in carbides: A first-principles study	68
First-principles study on Ga interactions with Pu surfaces and δ-Pu	67
Dimensionality and strain-dependent properties of Orthorhombic (100) NaTaO3 thin films: A comprehensive DFT investigation	62
Modeling of irradiation-induced microstructure evolution in Fe: Impact of Frenkel pair distribution	61
Spin polarization and band alignments in the KCaN2	60
A mesoscopic model for the simulation of dynamic mechanical properties of filled elastomers: Filled binary polymer blends	60
SSFormer: Self-supervised transformer model for predicting the properties of crystalline materials	58
Predicting nucleation textures in interstitial-free steel: Combined effect of oriented nucleation theory and strain-induced boundary migration	57
A deep learning strategy to calibrate heteroatomic interactions in metal alloys	57
Structural and electronic transformations of lithium selenide during delithiation: A density functional theory study	56
Automated identification and tracking of deformation twin structures in molecular dynamics simulations	56
Structural and rheological properties of CuZrAl metallic glasses under pressure preloading	56
Optimized deep networks for the classification of nanoparticles in scanning electron microscopy imaging	56
High pressure and high temperature behaviour of alkali-halide fluorite CaF2 for technological applications	55
2D-diffractogram analysis: Kinematic-diffraction simulator for neural-network training-data generation	55
Investigations of divacancy defects and their interactions in 3C-SiC	53

First-principles study on the adsorption and dissociation of H2O on the ThO2 (111) surface	52
Ab initio calculations and empirical potential assessments of the energy and structure of symmetric tilt grain boundaries in tungsten	51
Insights into electrolyte reactivity at the Li metal surface from density functional theory	51
Nickel-based polycrystalline superalloy composition design framework based on non-dominated sorting genetic algorithm II	49
Performance of different traditional and machine learning-based atomistic potential functions in the simulation of mechanical behavior of Fe nanowires	49
Resistive switching behavior and bandgap analysis of two-dimensional HfS2 via density functional theory simulations	47
The structural exploration of thermodynamics and dynamics in Ti-Ni liquid by ab initio molecular dynamics simulation	47
Pressure-induced phase-transition to Chern insulating state of IA-Mn-VA compounds	45
Evaluating the influence of non-glide strain on prismatic dislocation in Mg using density functional theory calculations and the Peierls–Nabarro model	45
Unraveling the dynamics of stacking fault nucleation in ceramics: A case study of aluminum nitride	44
Phase-field modelling of electromigration-induced intergranular slit propagation in metal interconnects	44
Topological ordering and spatial distribution of atomic clusters in CuZr metallic glasses	43
Modulation of single order nonlinear optical materials to multi-order multi-functional nonlinear optical materials based on bis-(styryl)benzene derivatives	43
Electronic and optical properties of Yb-based 1-2-20 materials	43
Unlocking the thermoplasmonics effect in Au/MIL-53 hybrids upon the calculation of thermophysical and optical properties of MIL-53	42
Data-driven prediction of ultimate tensile strength in low alloy steel: A machine learning approach	41
A computational framework for tracking grain boundaries in 3D image data: Quantifying boundary curvatures and velocities in polycrystalline materials	41
Local wrinkles of van der Waals heterostructures under nanoindentation	41
Chemical bond and intersite Hubbard corrections in <	41