Works matching IS 20573960 AND DT 2025 AND VI 11 AND IP 1
Results: 63
First principles calculations of carrier dynamics of screw dislocation.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01533-5
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- Article
The coupling of carbon non-stoichiometry and short-range order in governing mechanical properties of high-entropy ceramics.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01551-3
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- Article
Data-efficient construction of high-fidelity graph deep learning interatomic potentials.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01550-4
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- Article
Constructing multicomponent cluster expansions with machine-learning and chemical embedding.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01543-3
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- Article
Foundation models for materials discovery – current state and future directions.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01538-0
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- Article
Virtual melting and cyclic transformations between amorphous Si, Si I, and Si IV in a shear band at room temperature.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01537-1
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- Article
Understanding phase transitions of α-quartz under dynamic compression conditions by machine-learning driven atomistic simulations.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01542-4
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MGNN: Moment Graph Neural Network for Universal Molecular Potentials.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01541-5
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Design of 2D skyrmionic metamaterials through controlled assembly.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01534-4
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- Article
Rapid high-fidelity quantum simulations using multi-step nonlinear autoregression and graph embeddings.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-024-01479-0
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- Article
EFTGAN: Elemental features and transferring corrected data augmentation for the study of high-entropy alloys.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01548-y
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- Article
Stacking-dependent electronic and topological properties in van der Waals antiferromagnet MnBi<sub>2</sub>Te<sub>4</sub> films.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01545-1
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- Article
Exploring high-performance viscosity index improver polymers via high-throughput molecular dynamics and explainable AI.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01539-z
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- Article
Unsupervised identification of crystal defects from atomistic potential descriptors.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01544-2
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- Article
Construction of a knowledge graph for framework material enabled by large language models and its application.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01540-6
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- Article
Efficient equivariant model for machine learning interatomic potentials.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01535-3
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- Article
Ferroelectricity at the extreme thickness limit in the archetypal antiferroelectric PbZrO<sub>3</sub>.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01520-w
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- Article
Quadruple-well ferroelectricity and moderate switching barrier in defective wurtzite α-Al<sub>2</sub>S<sub>3</sub>: a first-principles study.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01519-3
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- Article
Exploring parameter dependence of atomic minima with implicit differentiation.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-024-01506-0
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- Article
Automatic identification of slip pathways in ductile inorganic materials by combining the active learning strategy and NEB method.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01531-7
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Inverse design of photonic surfaces via multi fidelity ensemble framework and femtosecond laser processing.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01518-4
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Author Correction: Phonon-limited mobility for electrons and holes in highly-strained silicon.
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- 2025
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- Correction Notice
Efficient GPU-computing simulation platform JAX-CPFEM for differentiable crystal plasticity finite element method.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01528-2
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- Article
A physics-enforced neural network to predict polymer melt viscosity.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01532-6
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- Article
Accelerating crystal structure search through active learning with neural networks for rapid relaxations.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01523-7
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- Article
The interplay between the martensitic transformation rate and the rate of plastic relaxation during martensitic transformation in low-carbon steel, a phase-field study.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-024-01499-w
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- Article
Active oversight and quality control in standard Bayesian optimization for autonomous experiments.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-024-01485-2
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- Article
Soliquidy: a descriptor for atomic geometrical confusion.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01529-1
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- Article
Elucidation of molecular-level charge transport in an organic amorphous system.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01526-4
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Direct calculation of effective mobile ion concentration in lithium superionic conductors.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01516-6
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Physics-informed Bayesian optimization suitable for extrapolation of materials growth.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01522-8
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- Article
Unraveling the origins of ferroelectricity in doped hafnia through carrier-mediated phase transitions.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01515-7
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- Article
Outlier-detection for reactive machine learned potential energy surfaces.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-024-01473-6
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- Article
Machine learning Hubbard parameters with equivariant neural networks.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-024-01501-5
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- Article
Feature engineering descriptors, transforms, and machine learning for grain boundaries and variable-sized atom clusters.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-024-01509-x
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- Article
Insights into defect cluster formation in non-stoichiometric wustite (Fe<sub>1−x</sub>O) at elevated temperatures: accurate force field from deep learning.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01527-3
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- Article
Understanding the deformability of 2D van der Waals materials from the perspective of chemical bonds.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01525-5
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- Article
Realizing giant ferroelectricity in stable wz-Al<sub>1</sub><sub>−</sub><sub>x</sub>B<sub>x</sub>N alloys by controlling the microstructure and elastic constant.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01517-5
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- Article
Heat transport in crystalline organic semiconductors: coexistence of phonon propagation and tunneling.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01514-8
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- Article
A combined ML and DFT strategy for the prediction of dye candidates for indoor DSSCs.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01521-9
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Optimizing casting process using a combination of small data machine learning and phase-field simulations.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01524-6
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- Article
ChIMES Carbon 2.0: A transferable machine-learned interatomic model harnessing multifidelity training data.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-024-01497-y
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- Article
Automated identification of bulk structures, two-dimensional materials, and interfaces using symmetry-based clustering.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-024-01498-x
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- Article
Accelerating charge estimation in molecular dynamics simulations using physics-informed neural networks: corrosion applications.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-024-01495-0
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- Article
SPACIER: on-demand polymer design with fully automated all-atom classical molecular dynamics integrated into machine learning pipelines.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-024-01492-3
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Inverse catalysts: tuning the composition and structure of oxide clusters through the metal support.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-024-01507-z
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- Article
Building up accurate atomistic models of biofunctionalized magnetite nanoparticles from first-principles calculations.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-024-01476-3
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- Publication type:
- Article
Effect of Hubbard U-corrections on the electronic and magnetic properties of 2D materials: a high-throughput study.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-024-01503-3
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- Article
Accelerating materials property prediction via a hybrid Transformer Graph framework that leverages four body interactions.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-024-01472-7
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- Article
Author Correction: Gas permeability, diffusivity, and solubility in polymers: simulation-experiment data fusion and multi-task machine learning.
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- 2025
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- Correction Notice