OOIR: Observatory of International Research

Papers

(The H4-Index of npj Computational Materials is 54. 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 2021-03-01 to 2025-03-01.)

Article	Citations
Topology-enhanced mechanical stability of swelling nanoporous electrodes	465
Machine learning Hubbard parameters with equivariant neural networks	312
Development of the reactive force field and silicon dry/wet oxidation process modeling	216
Moiré potential renormalization and ultra-flat bands induced by quasiparticle-plasmon coupling	168
Magnetic anisotropy of 4f atoms on a WSe2 monolayer: a DFT + U study	158
Emergent topological states via digital (001) oxide superlattices	150
A rule-free workflow for the automated generation of databases from scientific literature	142
Electron–plasmon and electron–magnon scattering in ferromagnets from first principles by combining GW and GT self-energies	134
Machine learning-aided first-principles calculations of redox potentials	126
Composition design of high-entropy alloys with deep sets learning	124
Bridging microscopy with molecular dynamics and quantum simulations: an atomAI based pipeline	124
Emergence of instability-driven domains in soft stratified materials	121
Abnormal nonlinear optical responses on the surface of topological materials	115
Robust and tunable Weyl phases by coherent infrared phonons in ZrTe5	109
The kinetics of static recovery by dislocation climb	106
An atomistic approach for the structural and electronic properties of twisted bilayer graphene-boron nitride heterostructures	106
Resonant tunneling in disordered borophene nanoribbons with line defects	99
A machine-learned interatomic potential for silica and its relation to empirical models	97
MatSciBERT: A materials domain language model for text mining and information extraction	93
Cellular automaton simulation and experimental validation of eutectic transformation during solidification of Al-Si alloys	92
Deep learning for development of organic optoelectronic devices: efficient prescreening of hosts and emitters in deep-blue fluorescent OLEDs	90
Classifying handedness in chiral nanomaterials using label error robust deep learning	86
Predicting glass structure by physics-informed machine learning	85
Installing a molecular truss beam stabilizes MOF structures	84
Non-synchronous bulk photovoltaic effect in two-dimensional interlayer-sliding ferroelectrics	84

Topology-optimized thermal metamaterials traversing full-parameter anisotropic space	80
Author Correction: Active learning for accelerated design of layered materials	78
Machine-learning-based intelligent framework for discovering refractory high-entropy alloys with improved high-temperature yield strength	77
Microstructure segmentation with deep learning encoders pre-trained on a large microscopy dataset	77
Theoretical insights on alleviating lattice-oxygen evolution by sulfur substitution in Li1.2Ni0.6Mn0.2O2 cathode material	73
Robust combined modeling of crystalline and amorphous silicon grain boundary conductance by machine learning	72
Forecasting of in situ electron energy loss spectroscopy	71
RadonPy: automated physical property calculation using all-atom classical molecular dynamics simulations for polymer informatics	70
Pettifor maps of complex ternary two-dimensional transition metal sulfides	69
Active learning to overcome exponential-wall problem for effective structure prediction of chemical-disordered materials	69
Recommender system for discovery of inorganic compounds	69
Analytical and numerical modeling of optical second harmonic generation in anisotropic crystals using ♯SHAARP package	65
Identifying the ground state structures of point defects in solids	64
Towards overcoming data scarcity in materials science: unifying models and datasets with a mixture of experts framework	64
High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials	63
Vibrationally resolved optical excitations of the nitrogen-vacancy center in diamond	62
Hubbard U through polaronic defect states	62
Remote substituent effects on catalytic activity of metal-organic frameworks: a linker orbital energy model	61
Quantum anomalous hall effect in collinear antiferromagnetism	60
A critical examination of robustness and generalizability of machine learning prediction of materials properties	58
Machine learning potentials for metal-organic frameworks using an incremental learning approach	58
Point-defect-driven flattened polar phonon bands in fluorite ferroelectrics	58
cmtj: Simulation package for analysis of multilayer spintronic devices	57
Coherent and semicoherent α/β interfaces in titanium: structure, thermodynamics, migration	56
Discrepancies and error evaluation metrics for machine learning interatomic potentials	56
Automated mixing of maximally localized Wannier functions into target manifolds	56
High-throughput deformation potential and electrical transport calculations	56
Structure and properties of graphullerene: a semiconducting two-dimensional C60 crystal	55
A deep learning framework to emulate density functional theory	54
Extrapolative prediction of small-data molecular property using quantum mechanics-assisted machine learning	54