OOIR: Observatory of International Research

Papers

(The H4-Index of Computational Materials Science is 35. 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 2021-02-01 to 2025-02-01.)

Article	Citations
First-principles calculations of the cleavage energy in random solid solutions: A case study for TiZrNbHf high-entropy alloy	132
Emergent atomic environments in twisted bilayer graphene and their use in the prediction of the vibrational properties	91
Accelerated design of age-hardened Mg-Ca-Zn alloys with enhanced mechanical properties via machine learning	83
Mixing the transition metals in transition metal diborides	83
Insight into phase stability and mechanical behavior of HfB2 and HfB12 under high pressures and high temperatures: A first	74
Thermodynamic properties of fcc lead: A scalar and fully relativistic first principle study	70
Editorial Board	61
Enhancing MXene-Based anodes with two-dimensional VO2/V2CO2 heterostructures: A first-principles calculations study	59
Virtual texture analysis to understand microstructure effects on deformation twinning and detwinning behavior in BCC metals	53
Cluster transport induced by a thermal gradient on a crystalline surface	50
On the numerical sensitivity of cellular automata grain structure predictions to large thermal gradients and cooling rates	50
Determining the formation enthalpies and phase diagram of high-density uranium fuels by mixing GGA and GGA + U calculations.	49
First-Principles insights and SCAPS-1D simulations for optimizing MASnBr3-based perovskite solar cells	48
Symmetry driven multiple phonon topology in the hexagonal RbZnSb and CsZnSb	47
Structural diagrams as well as thermodynamics behaviors of alloying Ti6Al nanoparticles: A perspective from atomic simulations	47
Phase-field-simulation of the static recrystallization and grain growth kinetics of ultrafine-grained aluminum processed by high pressure torsion extrusion	46
Temperature and strain induced switching in the thermal expansion behaviours of 2D SiH and GeH monolayers: An account from first-principle DFT and ab initio molecular dynamics studies	45
Evaluating inclination-dependent anisotropic grain boundary energies: Bayesian data assimilation approach using molecular dynamics and phase-field simulations	45
On piezoelectricity in Moiré nitridanes	44
Effects of the anchoring group of benzophenone-based passivating molecules on the interfacial properties of perovskite	43
Effects of different transition metal elements on the thermodynamic properties of thorium-based carbide nuclear fuels: A first-principles study	43
Multi defect detection and analysis of electron microscopy images with deep learning	42
Theoretical study on thermal properties of molybdenum disulfide/silicon heterostructures	42
Structural and rheological properties of CuZrAl metallic glasses under pressure preloading	41
Effect of vacancies on the alloying Al/TiC interface properties: A first-principles study	41

Theoretical study on two dimensional group IV-VI ternary compounds with large in-plane spontaneous polarization	41
Toward diverse polymer property prediction using transfer learning	41
Effects of oxidizers on the ignition and combustion characteristics of aluminum nanoparticles	40
Multi-factor analysis of the effects of graphene oxide nanoplatelets on self-healing polymer composites based on micromechanical FE simulation	39
Discrete element method simulation of energy dissipation mechanisms of HMX explosive particles under drop-weight impact	39
N-type diamond semiconductor induced by co-doping selenium and boron	38
Planar Fe:WS2/WS2/Fe:WS2 tunnel junction: Giant magnetoresistance and perfect spin filtering	37
Studying crack propagation along symmetric tilt grain boundary with H segregation in Ni by MD simulation	37
Data-driven based phase constitution prediction in high entropy alloys	37
Active-learning search for unitcell structures: A case study on Mg3Bi2-xSbx	36
mechanoChemML: A software library for machine learning in computational materials physics	35
Incorporating elasticity into CALPHAD-informed density-based grain boundary phase diagrams reveals segregation transition in Al-Cu and Al-Cu-Mg alloys	35