Results: 218
Microstructural impacts on ionic conductivity of oxide solid electrolytes from a combined atomistic-mesoscale approach.
- Published in:
- NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00681-8
- By:
- Publication type:
- Article
Dipolar spin relaxation of divacancy qubits in silicon carbide.
- Published in:
- NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00673-8
- By:
- Publication type:
- Article
Linear-superelastic Ti-Nb nanocomposite alloys with ultralow modulus via high-throughput phase-field design and machine learning.
- Published in:
- NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00674-7
- By:
- Publication type:
- Article
Transition metal on topological chiral semimetal PdGa with tailored hydrogen adsorption and reduction.
- Published in:
- NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00684-5
- By:
- Publication type:
- Article
Elasticity-based-exfoliability measure for high-throughput computational exfoliation of two-dimensional materials.
- Published in:
- NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00677-4
- By:
- Publication type:
- Article
Valley-filling instability and critical magnetic field for interaction-enhanced Zeeman response in doped WSe<sub>2</sub> monolayers.
- Published in:
- NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00665-8
- By:
- Publication type:
- Article
Reversal of the magnetoelectric effect at a ferromagnetic metal/ferroelectric interface induced by metal oxidation.
- Published in:
- NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00679-2
- By:
- Publication type:
- Article
On the possibility that PbZrO<sub>3</sub> not be antiferroelectric.
- Published in:
- NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00671-w
- By:
- Publication type:
- Article
p-Block elements for catalysis.
- Published in:
- NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00680-9
- By:
- Publication type:
- Article
Importance of charge self-consistency in first-principles description of strongly correlated systems.
- Published in:
- NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00676-5
- By:
- Publication type:
- Article
Specialising neural network potentials for accurate properties and application to the mechanical response of titanium.
- Published in:
- NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00661-y
- By:
- Publication type:
- Article
Common microscopic origin of the phase transitions in Ta<sub>2</sub>NiS<sub>5</sub> and the excitonic insulator candidate Ta<sub>2</sub>NiSe<sub>5</sub>.
- Published in:
- NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00675-6
- By:
- Publication type:
- Article
Author Correction: Inverse design of two-dimensional materials with invertible neural networks.
- Published in:
- 2021
- By:
- Publication type:
- Correction Notice
Chemical hardness-driven interpretable machine learning approach for rapid search of photocatalysts.
- Published in:
- NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00669-4
- By:
- Publication type:
- Article
COPEX: co-evolutionary crystal structure prediction algorithm for complex systems.
- Published in:
- NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00668-5
- By:
- Publication type:
- Article
Understanding X-ray absorption spectra by means of descriptors and machine learning algorithms.
- Published in:
- NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00664-9
- By:
- Publication type:
- Article
Glide symmetry protected higher-order topological insulators from semimetals with butterfly-like nodal lines.
- Published in:
- NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00672-9
- By:
- Publication type:
- Article
Inverse design of two-dimensional materials with invertible neural networks.
- Published in:
- NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00670-x
- By:
- Publication type:
- Article
Generalized stacking fault energy surface mismatch and dislocation transformation.
- Published in:
- NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00660-z
- By:
- Publication type:
- Article
Degenerate topological line surface phonons in quasi-1D double helix crystal SnIP.
- Published in:
- NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00667-6
- By:
- Publication type:
- Article
Bayesian optimization with adaptive surrogate models for automated experimental design.
- Published in:
- NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00662-x
- By:
- Publication type:
- Article
Predicting the inhibition efficiencies of magnesium dissolution modulators using sparse machine learning models.
- Published in:
- NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00658-7
- By:
- Publication type:
- Article
Unraveling energy and charge transfer in type-II van der Waals heterostructures.
- Published in:
- NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00663-w
- By:
- Publication type:
- Article
A machine vision tool for facilitating the optimization of large-area perovskite photovoltaics.
- Published in:
- NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00657-8
- By:
- Publication type:
- Article
Author Correction: Different types of spin currents in the comprehensive materials database of nonmagnetic spin Hall effect.
- Published in:
- 2021
- By:
- Publication type:
- Correction Notice
Excitonic effects in absorption spectra of carbon dioxide reduction photocatalysts.
- Published in:
- NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00640-3
- By:
- Publication type:
- Article
Benchmarking the performance of Bayesian optimization across multiple experimental materials science domains.
- Published in:
- NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00656-9
- By:
- Publication type:
- Article
Rapid and flexible segmentation of electron microscopy data using few-shot machine learning.
- Published in:
- NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00652-z
- By:
- Publication type:
- Article
Low-dimensional non-metal catalysts: principles for regulating p-orbital-dominated reactivity.
- Published in:
- NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00654-x
- By:
- Publication type:
- Article
Atomistic Line Graph Neural Network for improved materials property predictions.
- Published in:
- NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00650-1
- By:
- Publication type:
- Article
Towards prediction of ordered phases in rechargeable battery chemistry via group–subgroup transformation.
- Published in:
- NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00653-y
- By:
- Publication type:
- Article
A scheme for simulating multi-level phase change photonics materials.
- Published in:
- NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00655-w
- By:
- Publication type:
- Article
Exploring DFT+U parameter space with a Bayesian calibration assisted by Markov chain Monte Carlo sampling.
- Published in:
- NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00651-0
- By:
- Publication type:
- Article
Deep Bayesian local crystallography.
- Published in:
- NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00621-6
- By:
- Publication type:
- Article
Defect detection in atomic-resolution images via unsupervised learning with translational invariance.
- Published in:
- NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00642-1
- By:
- Publication type:
- Article
Electron–plasmon and electron–magnon scattering in ferromagnets from first principles by combining GW and GT self-energies.
- Published in:
- NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00649-8
- By:
- Publication type:
- Article
Glass transition temperature prediction of disordered molecular solids.
- Published in:
- NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00647-w
- By:
- Publication type:
- Article
Prediction of thermoelectric performance for layered IV-V-VI semiconductors by high-throughput ab initio calculations and machine learning.
- Published in:
- NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00645-y
- By:
- Publication type:
- Article
Tunable vertical ferroelectricity and domain walls by interlayer sliding in β-ZrI<sub>2</sub>.
- Published in:
- NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00648-9
- By:
- Publication type:
- Article
Three-dimensional coherent X-ray diffraction imaging via deep convolutional neural networks.
- Published in:
- NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00644-z
- By:
- Publication type:
- Article
Tuning two-dimensional electron and hole gases at LaInO<sub>3</sub>/BaSnO<sub>3</sub> interfaces by polar distortions, termination, and thickness.
- Published in:
- NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00646-x
- By:
- Publication type:
- Article
AtomSets as a hierarchical transfer learning framework for small and large materials datasets.
- Published in:
- NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00639-w
- By:
- Publication type:
- Article
Intertwined ferroelectricity and topological state in two-dimensional multilayer.
- Published in:
- NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00643-0
- By:
- Publication type:
- Article
Ultrafast reorientation of the Néel vector in antiferromagnetic Dirac semimetals.
- Published in:
- NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00641-2
- By:
- Publication type:
- Article
Efficient Gaussian process regression for prediction of molecular crystals harmonic free energies.
- Published in:
- NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00638-x
- By:
- Publication type:
- Article
High-dimensional neural network potentials for magnetic systems using spin-dependent atom-centered symmetry functions.
- Published in:
- NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00636-z
- By:
- Publication type:
- Article
Systematic coarse-graining of epoxy resins with machine learning-informed energy renormalization.
- Published in:
- NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00634-1
- By:
- Publication type:
- Article
Different types of spin currents in the comprehensive materials database of nonmagnetic spin Hall effect.
- Published in:
- NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00635-0
- By:
- Publication type:
- Article
Symmetry-aware recursive image similarity exploration for materials microscopy.
- Published in:
- NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00637-y
- By:
- Publication type:
- Article
Comparing crystal structures with symmetry and geometry.
- Published in:
- NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00627-0
- By:
- Publication type:
- Article