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 2022-05-01 to 2026-05-01.)

Article	Citations
Chemical and oxidation level dependence of mechanical response to uniaxial tensile stress in mono-layered GO nano-flakes	124
The role of anodic hydrogen evolution in magnesium alloy corrosion: A multiphase phase-field model approach	116
Mixing the transition metals in transition metal diborides	100
Editorial Board	97
The hardness and electrical conduction in TiB2 and MgB2: Computational insights	94
Structural, electronic, and optoelectronic properties in hybrid system Cs2Sn(I1−xBrx)6: DFT-based study	87
Molecular dynamics simulations of lanthanum chloride by deep learning potential	79
Virtual texture analysis to understand microstructure effects on deformation twinning and detwinning behavior in BCC metals	74
Prediction of the strength of aged Al-Cu alloys with non-hybrid and hybrid {1 0 0}Al plates	71
Quantum defects in BeO layered materials	67
Effects of the anchoring group of benzophenone-based passivating molecules on the interfacial properties of perovskite	64
Out-of-distribution detection with non-parametric density estimation for models predicting processing history of uranium ore concentrates	63
Electronic and optical properties of Yb-based 1-2-20 materials	60
Magnetic field and strain effects in Janus-like Weyl semimetals MoTeSe with four Weyl points	57
Assessing the unsaturated transport and adsorption properties of ions in nanopores of realistic hydrated-calcium-silicate gel using molecular dynamics simulations	56
Compression-torsion coupling behaviours in double-helix nanofibers assembled from negatively curved nanographenes	55
Janus Zn3CdC2 and ZnCd3C2 monolayers in carbides: A first-principles study	55
First-principles study on Ga interactions with Pu surfaces and δ-Pu	54
Investigation of structural, magnetic and electronic properties of CoMnSb superstructure: A DFT study	54
Optimization of β-Ga2O3 photocathode performance based on first-principles calculations	53
Dimensionality and strain-dependent properties of Orthorhombic (100) NaTaO3 thin films: A comprehensive DFT investigation	52
Ab initio based interface characterization of non-magnetic FCC metals	52
Planar Fe:WS2/WS2/Fe:WS2 tunnel junction: Giant magnetoresistance and perfect spin filtering	51
Controllable product selectivity and reaction paths in CO2 electroreduction: A study of density functional theories of small Cu M clusters	50
Sensitivity of local cyclic deformation in lath martensite to flow rule and slip system in crystal plasticity	49

Emulating microstructural evolution during spinodal decomposition using a tensor decomposed convolutional and recurrent neural network	48
Modeling of irradiation-induced microstructure evolution in Fe: Impact of Frenkel pair distribution	47
Data-driven prediction of ultimate tensile strength in low alloy steel: A machine learning approach	47
Dislocation activity in aluminum at ultra-high strain rates: Atomistic investigation and continuum modeling	47
A mesoscopic model for the simulation of dynamic mechanical properties of filled elastomers: Filled binary polymer blends	46
Spin polarization and band alignments in the KCaN2	46
Modeling sputtering deposition of MoS2	46
Molecular dynamics simulation and characterization of the low-temperature subsurface deposition of FeCoNiCrMn high-entropy alloy thin films	46
Trajectory-dependent electronic energy losses in ion range simulations	44
Neural network molecular dynamics study of LiGe2(PO4)3: Investigation of structure	44
SSFormer: Self-supervised transformer model for predicting the properties of crystalline materials	43
Mechanical property prediction of random copolymers using uncertainty-based active learning	43
A deep learning strategy to calibrate heteroatomic interactions in metal alloys	42
A computational framework for tracking grain boundaries in 3D image data: Quantifying boundary curvatures and velocities in polycrystalline materials	42
Chemical bond and intersite Hubbard corrections in <	42
Molecular dynamics simulation of the adsorption and coating stability of succinic acid on the surface of titanium nanoparticles	42
Predicting nucleation textures in interstitial-free steel: Combined effect of oriented nucleation theory and strain-induced boundary migration	41