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 2021-05-01 to 2025-05-01.)

Article	Citations
Vibrationally resolved optical excitations of the nitrogen-vacancy center in diamond	548
First principles methodology for studying magnetotransport in narrow gap semiconductors with ZrTe5 example	349
cmtj: Simulation package for analysis of multilayer spintronic devices	280
Exploring the role of nonlocal Coulomb interactions in perovskite transition metal oxides	187
Dynamical phase-field model of cavity electromagnonic systems	178
Author Correction: Active learning for accelerated design of layered materials	173
Machine learning-aided first-principles calculations of redox potentials	167
Machine learning enhanced analysis of EBSD data for texture representation	150
Multiscale modeling of ultrafast melting phenomena	140
Accurate piezoelectric tensor prediction with equivariant attention tensor graph neural network	138
Active learning to overcome exponential-wall problem for effective structure prediction of chemical-disordered materials	126
Bayesian optimization acquisition functions for accelerated search of cluster expansion convex hull of multi-component alloys	121
Environmental screening and ligand-field effects to magnetism in CrI3 monolayer	121
Giant room temperature elastocaloric effect in metal-free thin-film perovskites	115
Ultra-fast interpretable machine-learning potentials	113
A critical examination of robustness and generalizability of machine learning prediction of materials properties	105
Sparse representation for machine learning the properties of defects in 2D materials	104
Advancing organic photovoltaic materials by machine learning-driven design with polymer-unit fingerprints	102
Quantum anomalous hall effect in collinear antiferromagnetism	101
Active learning of effective Hamiltonian for super-large-scale atomic structures	100
Computational engineering of the oxygen electrode-electrolyte interface in solid oxide fuel cells	96
JARVIS-Leaderboard: a large scale benchmark of materials design methods	92
RadonPy: automated physical property calculation using all-atom classical molecular dynamics simulations for polymer informatics	88
Insights into oxygen diffusion in rare earth disilicate environmental barrier coatings	86
MatSciBERT: A materials domain language model for text mining and information extraction	83

Understanding X-ray absorption spectra by means of descriptors and machine learning algorithms	83
Structure and properties of graphullerene: a semiconducting two-dimensional C60 crystal	83
Strain and ligand effects in the 1-D limit: reactivity of steps	83
Electron-mediated anharmonicity and its role in the Raman spectrum of graphene	82
Identifying the ground state structures of point defects in solids	82
Accelerated identification of equilibrium structures of multicomponent inorganic crystals using machine learning potentials	81
Discovering novel lead-free solder alloy by multi-objective Bayesian active learning with experimental uncertainty	79
Facilitated the discovery of new γ/γ′ Co-based superalloys by combining first-principles and machine learning	79
Crosslinking degree variations enable programming and controlling soft fracture via sideways cracking	79
Emergence of local scaling relations in adsorption energies on high-entropy alloys	75
Applications of quantum computing for investigations of electronic transitions in phenylsulfonyl-carbazole TADF emitters	74
A machine learning framework for damage mechanism identification from acoustic emissions in unidirectional SiC/SiC composites	73
Shear induced deformation twinning evolution in thermoelectric InSb	72
From electrons to phase diagrams with machine learning potentials using pyiron based automated workflows	68
Strong electron–phonon coupling influences carrier transport and thermoelectric performances in group-IV/V elemental monolayers	68
Ultrafast laser-driven topological spin textures on a 2D magnet	68
Artificial generation of representative single Li-ion electrode particle architectures from microscopy data	65
Tunable sliding ferroelectricity and magnetoelectric coupling in two-dimensional multiferroic MnSe materials	65
Persistent half-metallic ferromagnetism in a (111)-oriented manganite superlattice	63
Author Correction: High energy barriers for edge dislocation motion in body-centered cubic high entropy alloys	62
Conversion of twisted light to twisted excitons using carbon nanotubes	62
A graph based approach to model charge transport in semiconducting polymers	61
Machine vision-based detections of transparent chemical vessels toward the safe automation of material synthesis	61
High-speed and low-power molecular dynamics processing unit (MDPU) with ab initio accuracy	60
Radiative properties of quantum emitters in boron nitride from excited state calculations and Bayesian analysis	60
First-principles search of hot superconductivity in La-X-H ternary hydrides	60
Combined study of phase transitions in the P2-type NaXNi1/3Mn2/3O2 cathode material: experimental, ab-initio and multiphase-field results	58
Tracking perovskite crystallization via deep learning-based feature detection on 2D X-ray scattering data	58
Imaging atomic-scale chemistry from fused multi-modal electron microscopy	58
Phase-field framework with constraints and its applications to ductile fracture in polycrystals and fatigue	58
High-throughput discovery of fluoride-ion conductors via a decoupled, dynamic, and iterative (DDI) framework	58
First-principles prediction of electronic transport in fabricated semiconductor heterostructures via physics-aware machine learning	56
Prediction of the Cu oxidation state from EELS and XAS spectra using supervised machine learning	56