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 2021-04-01 to 2025-04-01.)

Article	Citations
Author Correction: Phonon-limited mobility for electrons and holes in highly-strained silicon	510
Rapid high-fidelity quantum simulations using multi-step nonlinear autoregression and graph embeddings	338
MGNN: Moment Graph Neural Network for Universal Molecular Potentials	260
Constructing multicomponent cluster expansions with machine-learning and chemical embedding	181
The coupling of carbon non-stoichiometry and short-range order in governing mechanical properties of high-entropy ceramics	170
Accurate piezoelectric tensor prediction with equivariant attention tensor graph neural network	167
Cellular automaton simulation and experimental validation of eutectic transformation during solidification of Al-Si alloys	153
Compositionally restricted attention-based network for materials property predictions	148
How dopants limit the ultrahigh thermal conductivity of boron arsenide: a first principles study	141
High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials	136
Incorporating long-range electrostatics in neural network potentials via variational charge equilibration from shortsighted ingredients	135
A rule-free workflow for the automated generation of databases from scientific literature	134
Identifying the ground state structures of point defects in solids	121
The best thermoelectrics revisited in the quantum limit	119
Automated mixing of maximally localized Wannier functions into target manifolds	117
Remote substituent effects on catalytic activity of metal-organic frameworks: a linker orbital energy model	112
A deep generative modeling architecture for designing lattice-constrained perovskite materials	107
Accelerated identification of equilibrium structures of multicomponent inorganic crystals using machine learning potentials	104
Development of the reactive force field and silicon dry/wet oxidation process modeling	100
Extrapolative prediction of small-data molecular property using quantum mechanics-assisted machine learning	99
Sparse representation for machine learning the properties of defects in 2D materials	98
Mapping structure-property relationships in fullerene systems: a computational study from C20 to C60	95
Analytical and numerical modeling of optical second harmonic generation in anisotropic crystals using ♯SHAARP package	94
Moiré potential renormalization and ultra-flat bands induced by quasiparticle-plasmon coupling	89
Materials property prediction for limited datasets enabled by feature selection and joint learning with MODNet	84

Magnetic anisotropy of 4f atoms on a WSe2 monolayer: a DFT + U study	82
Machine-learning driven global optimization of surface adsorbate geometries	82
Helium incorporation induced direct-gap silicides	81
Platinum-based catalysts for oxygen reduction reaction simulated with a quantum computer	80
Exploring the role of nonlocal Coulomb interactions in perovskite transition metal oxides	80
Computational engineering of the oxygen electrode-electrolyte interface in solid oxide fuel cells	79
Glass transition temperature prediction of disordered molecular solids	77
Comparing crystal structures with symmetry and geometry	77
Author Correction: Spin–spin interactions in defects in solids from mixed all-electron and pseudopotential first-principles calculations	77
Minimal-active-space multistate density functional theory for excitation energy involving local and charge transfer states	75
First principles methodology for studying magnetotransport in narrow gap semiconductors with ZrTe5 example	74
Computational synthesis of substrates by crystal cleavage	73
Exploring DFT+U parameter space with a Bayesian calibration assisted by Markov chain Monte Carlo sampling	71
Author Correction: Accurate simulation of surfaces and interfaces of ten FCC metals and steel using Lennard–Jones potentials	70
Relativistic domain-wall dynamics in van der Waals antiferromagnet MnPS3	69
Deep learning ferroelectric polarization distributions from STEM data via with and without atom finding	68
Microscopic theory of light-induced ultrafast skyrmion excitation in transition metal films	66
Visualizing temperature-dependent phase stability in high entropy alloys	65
Screening transition metal-based polar pentagonal monolayers with large piezoelectricity and shift current	64
Electron–plasmon and electron–magnon scattering in ferromagnets from first principles by combining GW and GT self-energies	63
Emergent topological states via digital (001) oxide superlattices	61
Abnormal nonlinear optical responses on the surface of topological materials	60
Bridging microscopy with molecular dynamics and quantum simulations: an atomAI based pipeline	60
Robust and tunable Weyl phases by coherent infrared phonons in ZrTe5	60
Emergence of instability-driven domains in soft stratified materials	60
Resonant tunneling in disordered borophene nanoribbons with line defects	59
Classifying handedness in chiral nanomaterials using label error robust deep learning	58
Degradation mechanism analysis of LiNi0.5Co0.2Mn0.3O2 single crystal cathode materials through machine learning	58
A machine-learned interatomic potential for silica and its relation to empirical models	58
Predicting glass structure by physics-informed machine learning	58
cmtj: Simulation package for analysis of multilayer spintronic devices	57
Spin-phonon decoherence in solid-state paramagnetic defects from first principles	56