OOIR: Observatory of International Research

Papers

(The H4-Index of npj Computational Materials is 56. 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 2021-08-01 to 2025-08-01.)

Article	Citations
Author Correction: Active learning for accelerated design of layered materials	652
Multiscale modeling of ultrafast melting phenomena	408
Insights into oxygen diffusion in rare earth disilicate environmental barrier coatings	365
Quantum anomalous hall effect in collinear antiferromagnetism	214
Active learning to overcome exponential-wall problem for effective structure prediction of chemical-disordered materials	211
Active learning of effective Hamiltonian for super-large-scale atomic structures	191
Crosslinking degree variations enable programming and controlling soft fracture via sideways cracking	186
Accelerated identification of equilibrium structures of multicomponent inorganic crystals using machine learning potentials	171
Sparse representation for machine learning the properties of defects in 2D materials	143
First principles methodology for studying magnetotransport in narrow gap semiconductors with ZrTe5 example	134
Machine learning-aided first-principles calculations of redox potentials	125
Strain and ligand effects in the 1-D limit: reactivity of steps	123
Machine learning enhanced analysis of EBSD data for texture representation	122
Exploring the role of nonlocal Coulomb interactions in perovskite transition metal oxides	116
Electron-mediated anharmonicity and its role in the Raman spectrum of graphene	116
Dynamical phase-field model of cavity electromagnonic systems	116
Giant room temperature elastocaloric effect in metal-free thin-film perovskites	106
Facilitated the discovery of new γ/γ′ Co-based superalloys by combining first-principles and machine learning	106
Structure and properties of graphullerene: a semiconducting two-dimensional C60 crystal	94
Environmental screening and ligand-field effects to magnetism in CrI3 monolayer	93
Bayesian optimization acquisition functions for accelerated search of cluster expansion convex hull of multi-component alloys	92
Accurate piezoelectric tensor prediction with equivariant attention tensor graph neural network	91
Ultra-fast interpretable machine-learning potentials	90
RadonPy: automated physical property calculation using all-atom classical molecular dynamics simulations for polymer informatics	89
JARVIS-Leaderboard: a large scale benchmark of materials design methods	89

A critical examination of robustness and generalizability of machine learning prediction of materials properties	85
Understanding X-ray absorption spectra by means of descriptors and machine learning algorithms	80
Vibrationally resolved optical excitations of the nitrogen-vacancy center in diamond	79
cmtj: Simulation package for analysis of multilayer spintronic devices	79
MatSciBERT: A materials domain language model for text mining and information extraction	74
Advancing organic photovoltaic materials by machine learning-driven design with polymer-unit fingerprints	74
Identifying the ground state structures of point defects in solids	73
First principles study of dielectric properties of ferroelectric perovskite oxides with extended Hubbard interactions	72
High-throughput discovery of fluoride-ion conductors via a decoupled, dynamic, and iterative (DDI) framework	72
A machine learning approach to designing and understanding tough, degradable polyamides	70
A process-synergistic active learning framework for high-strength Al-Si alloys design	69
Author Correction: High energy barriers for edge dislocation motion in body-centered cubic high entropy alloys	68
Conversion of twisted light to twisted excitons using carbon nanotubes	68
Imaging atomic-scale chemistry from fused multi-modal electron microscopy	67
Electro-chemo-mechanical modelling of structural battery composite full cells	65
Ultrafast laser-driven topological spin textures on a 2D magnet	64
Tracking perovskite crystallization via deep learning-based feature detection on 2D X-ray scattering data	64
Machine learning revealed giant thermal conductivity reduction by strong phonon localization in two-angle disordered twisted multilayer graphene	64
Agent-based multimodal information extraction for nanomaterials	63
A graph based approach to model charge transport in semiconducting polymers	62
First-principles search of hot superconductivity in La-X-H ternary hydrides	62
Discovering novel lead-free solder alloy by multi-objective Bayesian active learning with experimental uncertainty	61
Combined study of phase transitions in the P2-type NaXNi1/3Mn2/3O2 cathode material: experimental, ab-initio and multiphase-field results	59
Prediction of the Cu oxidation state from EELS and XAS spectra using supervised machine learning	59
Tunable sliding ferroelectricity and magnetoelectric coupling in two-dimensional multiferroic MnSe materials	58
Strong electron–phonon coupling influences carrier transport and thermoelectric performances in group-IV/V elemental monolayers	58
Machine vision-based detections of transparent chemical vessels toward the safe automation of material synthesis	58
Persistent half-metallic ferromagnetism in a (111)-oriented manganite superlattice	57
High-speed and low-power molecular dynamics processing unit (MDPU) with ab initio accuracy	57
Machine learning surrogate for 3D phase-field modeling of ferroelectric tip-induced electrical switching	57
Phase-field framework with constraints and its applications to ductile fracture in polycrystals and fatigue	56