Works matching IS 2057-3960 AND VI 11 AND IP 1 AND DT 2025
Results: 95
Increased Curie temperature in lithium substituted ferroelectric niobate perovskite via soft polar mode enhancement.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01584-8
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- Article
Harnessing machine learning for high-entropy alloy catalysis: a focus on adsorption energy prediction.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01579-5
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- Article
Machine learning and high-throughput computational guided development of high temperature oxidation-resisting Ni-Co-Cr-Al-Fe based high-entropy alloys.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01568-8
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- Article
GAPF-DFT: A graph-based alchemical perturbation density functional theory for catalytic high-entropy alloys.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01567-9
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- Article
Bayesian exploration of the composition space of CuZrAl metallic glasses for mechanical properties.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01591-9
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- Article
Identifying MOFs for electrochemical energy storage via density functional theory and machine learning.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01590-w
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- Article
APEX: an automated cloud-native material property explorer.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01580-y
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- Article
Application-oriented design of machine learning paradigms for battery science.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01575-9
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- Article
Efficient modelling of anharmonicity and quantum effects in PdCuH<sub>2</sub> with machine learning potentials.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01553-1
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- Article
Ab initio dynamical mean field theory with natural orbitals renormalization group impurity solver.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01586-6
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- Article
Hydrogen diffusion in magnesium using machine learning potentials: a comparative study.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01555-z
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- Article
Fine-tuning large language models for domain adaptation: exploration of training strategies, scaling, model merging and synergistic capabilities.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01564-y
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- Article
Unintuitive alloy strengthening by addition of weaker elements.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01576-8
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- Article
Learning to predict rare events: the case of abnormal grain growth.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01530-8
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- Article
Latent Ewald summation for machine learning of long-range interactions.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01577-7
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- Article
Development of an atomic cluster expansion potential for iron and its oxides.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01574-w
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- Article
Comment on "Machine learning enhanced analysis of EBSD data for texture representation".
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01557-x
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- Article
Publisher Correction: Ferroelectricity at the extreme thickness limit in the archetypal antiferroelectric PbZrO<sub>3</sub>.
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- 2025
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- Correction Notice
Reply to: Comment on "Machine learning enhanced analysis of EBSD data for texture representation".
- Published in:
- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01562-0
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- Article
Phase-field modeling of coupled bulk photovoltaic effect and ferroelectric domain manipulation at ultrafast timescales.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01556-y
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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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Applications of natural language processing and large language models in materials discovery.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01554-0
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- Article
Spin-splitting above room-temperature in Janus Mn<sub>2</sub>ClSeH antiferromagnetic semiconductor with a large out-of-plane piezoelectricity.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01566-w
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Elemental numerical descriptions to enhance classification and regression model performance for high-entropy alloys.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01560-2
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- Article
An NV<sup>−</sup> center in magnesium oxide as a spin qubit for hybrid quantum technologies.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01558-w
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- Article
New fast ion conductors discovered through the structural characteristic involving isolated anions.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01559-9
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- Article
PID3Net: a deep learning approach for single-shot coherent X-ray diffraction imaging of dynamic phenomena.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01549-x
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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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Leveraging high-throughput molecular simulations and machine learning for the design of chemical mixtures.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01552-2
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- Article
Amorphization evolution study of CrCoFeNiMn high entropy alloy for mechanical performance optimization by deep potential molecular dynamics.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01561-1
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- Article
Active learning of effective Hamiltonian for super-large-scale atomic structures.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01563-z
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- Article
Active learning of effective Hamiltonian for super-large-scale atomic structures.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01563-z
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- Article
Deep-learning real-time phase retrieval of imperfect diffraction patterns from X-ray free-electron lasers.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01569-7
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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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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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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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- Article
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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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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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>.
- Published in:
- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01581-x
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- Publication type:
- Article
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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- Publication type:
- Article