OOIR: Observatory of International Research

Papers

(The H4-Index of npj Computational Materials is 60. 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 2021-11-01 to 2025-11-01.)

Article	Citations
Author Correction: Active learning for accelerated design of layered materials	752
Dynamical phase-field model of cavity electromagnonic systems	447
Active learning to overcome exponential-wall problem for effective structure prediction of chemical-disordered materials	435
Sparse representation for machine learning the properties of defects in 2D materials	245
First principles methodology for studying magnetotransport in narrow gap semiconductors with ZrTe5 example	238
Crosslinking degree variations enable programming and controlling soft fracture via sideways cracking	224
Quantum anomalous hall effect in collinear antiferromagnetism	214
RadonPy: automated physical property calculation using all-atom classical molecular dynamics simulations for polymer informatics	191
Machine learning-aided first-principles calculations of redox potentials	151
MatSciBERT: A materials domain language model for text mining and information extraction	143
Prediction of intrinsic multiferroicity and large valley polarization in a layered Janus material	141
Electron-mediated anharmonicity and its role in the Raman spectrum of graphene	134
Strain and ligand effects in the 1-D limit: reactivity of steps	133
Facilitated the discovery of new γ/γ′ Co-based superalloys by combining first-principles and machine learning	129
Accurate piezoelectric tensor prediction with equivariant attention tensor graph neural network	129
Advancing organic photovoltaic materials by machine learning-driven design with polymer-unit fingerprints	113
Bayesian optimization acquisition functions for accelerated search of cluster expansion convex hull of multi-component alloys	110
Active learning of effective Hamiltonian for super-large-scale atomic structures	108
Vibrationally resolved optical excitations of the nitrogen-vacancy center in diamond	105
Structure and properties of graphullerene: a semiconducting two-dimensional C60 crystal	102
cmtj: Simulation package for analysis of multilayer spintronic devices	99
Multiscale modeling of ultrafast melting phenomena	97
Insights into oxygen diffusion in rare earth disilicate environmental barrier coatings	93
Dynamical mean field theory for real materials on a quantum computer	88
Ultra-fast interpretable machine-learning potentials	86

A critical examination of robustness and generalizability of machine learning prediction of materials properties	85
JARVIS-Leaderboard: a large scale benchmark of materials design methods	84
Machine learning enhanced analysis of EBSD data for texture representation	84
Accelerated identification of equilibrium structures of multicomponent inorganic crystals using machine learning potentials	83
Exploring the role of nonlocal Coulomb interactions in perovskite transition metal oxides	82
Understanding X-ray absorption spectra by means of descriptors and machine learning algorithms	80
Identifying the ground state structures of point defects in solids	79
Machine learning revealed giant thermal conductivity reduction by strong phonon localization in two-angle disordered twisted multilayer graphene	75
Conversion of twisted light to twisted excitons using carbon nanotubes	75
Machine vision-based detections of transparent chemical vessels toward the safe automation of material synthesis	74
First principles study of dielectric properties of ferroelectric perovskite oxides with extended Hubbard interactions	74
A machine learning approach to designing and understanding tough, degradable polyamides	73
Persistent half-metallic ferromagnetism in a (111)-oriented manganite superlattice	71
High-throughput discovery of fluoride-ion conductors via a decoupled, dynamic, and iterative (DDI) framework	71
Tracking perovskite crystallization via deep learning-based feature detection on 2D X-ray scattering data	70
Agent-based multimodal information extraction for nanomaterials	70
Machine learning surrogate for 3D phase-field modeling of ferroelectric tip-induced electrical switching	70
Prediction of the Cu oxidation state from EELS and XAS spectra using supervised machine learning	69
First-principles search of hot superconductivity in La-X-H ternary hydrides	67
Combined study of phase transitions in the P2-type NaXNi1/3Mn2/3O2 cathode material: experimental, ab-initio and multiphase-field results	66
Ultrafast laser-driven topological spin textures on a 2D magnet	66
Phase-field framework with constraints and its applications to ductile fracture in polycrystals and fatigue	66
From electrons to phase diagrams with machine learning potentials using pyiron based automated workflows	66
Emergence of local scaling relations in adsorption energies on high-entropy alloys	65
Tunable sliding ferroelectricity and magnetoelectric coupling in two-dimensional multiferroic MnSe materials	65
Discovering novel lead-free solder alloy by multi-objective Bayesian active learning with experimental uncertainty	64
Imaging atomic-scale chemistry from fused multi-modal electron microscopy	63
A process-synergistic active learning framework for high-strength Al-Si alloys design	63
A graph based approach to model charge transport in semiconducting polymers	63
High-speed and low-power molecular dynamics processing unit (MDPU) with ab initio accuracy	62
Elucidation of molecular-level charge transport in an organic amorphous system	61
Electro-chemo-mechanical modelling of structural battery composite full cells	61
Machine learning on multiple topological materials datasets	61
Photoinduced ferroelectric phase transition triggering photocatalytic water splitting	61
Comment on “Machine learning enhanced analysis of EBSD data for texture representation”	61
Author Correction: High-throughput study of the anomalous Hall effect	60
Author Correction: Characterization of domain distributions by second harmonic generation in ferroelectrics	60