Works matching IS 20573960 AND DT 2020 AND VI 6 AND IP 1
Results: 200
Graph theory approach to determine configurations of multidentate and high coverage adsorbates for heterogeneous catalysis.
- Published in:
- NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-0345-2
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- Article
Field-free spin–orbit torque perpendicular magnetization switching in ultrathin nanostructures.
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- NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-0347-0
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- Article
Oxygen-vacancy induced magnetic phase transitions in multiferroic thin films.
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- NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-0344-3
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- Article
Giant anomalous Hall and Nernst effect in magnetic cubic Heusler compounds.
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- NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-0342-5
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- Article
Inverse-designed spinodoid metamaterials.
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- NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-0341-6
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- Article
Automated crystal structure analysis based on blackbox optimisation.
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- NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-0330-9
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- Article
Neural network learns physical rules for copolymer translocation through amphiphilic barriers.
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- NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-0318-5
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- Article
Learning excited states from ground states by using an artificial neural network.
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- NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-0336-3
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- Article
Anion order in oxysulfide perovskites: origins and implications.
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- NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-0338-1
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- Article
Complex strengthening mechanisms in the NbMoTaW multi-principal element alloy.
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- NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-0339-0
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- Article
Author Correction: Manifold learning of four-dimensional scanning transmission electron microscopy.
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- 2020
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- Correction Notice
Role of atomic-scale thermal fluctuations in the coercivity.
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- NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-0325-6
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- Article
Automated high-throughput Wannierisation.
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- NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-0312-y
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- Article
Computational framework for a systematic investigation of anionic redox process in Li-rich compounds.
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- NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-0335-4
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- Article
Author Correction: Vulnerable window of yield strength for swelling-driven fracture of phase-transforming battery materials.
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- 2020
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- Correction Notice
High-throughput density functional perturbation theory and machine learning predictions of infrared, piezoelectric, and dielectric responses.
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- NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-0337-2
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- Article
Perfect short-range ordered alloy with line-compound-like properties in the ZnSnN2:ZnO system.
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- NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-0331-8
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- Article
Machine learning assisted design of γ′-strengthened Co-base superalloys with multi-performance optimization.
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- NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-0334-5
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- Article
Frequency-dependent dielectric constant prediction of polymers using machine learning.
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- NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-0333-6
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- Article
Strain-induced resonances in the dynamical quadratic magnetoelectric response of multiferroics.
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- NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-0311-z
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- Article
Simulating Raman spectra by combining first-principles and empirical potential approaches with application to defective MoS2.
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- NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-0320-y
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- Article
Vulnerable window of yield strength for swelling-driven fracture of phase-transforming battery materials.
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- NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-0315-8
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- Article
Anomalous Hall effect, magneto-optical properties, and nonlinear optical properties of twisted graphene systems.
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- NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-0299-4
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- Article
The glassy solid as a statistical ensemble of crystalline microstates.
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- NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-0329-2
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Coevolutionary search for optimal materials in the space of all possible compounds.
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- NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-0322-9
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- Article
Efficient training of ANN potentials by including atomic forces via Taylor expansion and application to water and a transition-metal oxide.
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- NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-0323-8
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- Article
Enabling materials informatics for 29Si solid-state NMR of crystalline materials.
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- NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-0328-3
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- Article
Interface enhanced functionalities in oxide superlattices under mechanical and electric boundary conditions.
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- NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-0326-5
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- Article
Negative Poisson's ratio in two-dimensional honeycomb structures.
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- NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-0313-x
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- Article
Anion charge and lattice volume dependent lithium ion migration in compounds with fcc anion sublattices.
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- NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-0324-7
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Computational search for magnetic and non-magnetic 2D topological materials using unified spin–orbit spillage screening.
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- NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-0319-4
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EPIC STAR: a reliable and efficient approach for phonon- and impurity-limited charge transport calculations.
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- NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-0316-7
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Machine-learning informed prediction of high-entropy solid solution formation: Beyond the Hume-Rothery rules.
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- NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-0308-7
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- Article
Domain wall-localized phonons in BiFeO3: spectrum and selection rules.
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- NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-0304-y
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- Article
Fundamental electronic structure and multiatomic bonding in 13 biocompatible high-entropy alloys.
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- NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-0321-x
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- Article
Predicting synthesizable multi-functional edge reconstructions in two-dimensional transition metal dichalcogenides.
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- NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-0327-4
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- Article
Completing density functional theory by machine learning hidden messages from molecules.
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- NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-0310-0
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Discovery of high-entropy ceramics via machine learning.
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- NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-0317-6
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Ab initio theory of the negatively charged boron vacancy qubit in hexagonal boron nitride.
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- NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-0305-x
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- Article
Accelerated design and characterization of non-uniform cellular materials via a machine-learning based framework.
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- NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-0309-6
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- Article
Machine-learned impurity level prediction for semiconductors: the example of Cd-based chalcogenides.
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- NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-0296-7
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- Article
Tunable chemical complexity to control atomic diffusion in alloys.
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- NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-0306-9
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- Publication type:
- Article
Machine-learning structural and electronic properties of metal halide perovskites using a hierarchical convolutional neural network.
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- NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-0307-8
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- Article
Publisher Correction: Ambipolar device simulation based on the drift-diffusion model in ion-gated transition metal dichalcogenide transistors.
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- 2020
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- Publication type:
- Correction Notice
Time-dependent density-functional theory molecular-dynamics study on amorphization of Sc-Sb-Te alloy under optical excitation.
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- NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-0303-z
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- Article
High-throughput discovery of high Curie point two-dimensional ferromagnetic materials.
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- NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-0300-2
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- Article
Molecular recognition and specificity of biomolecules to titanium dioxide from molecular dynamics simulations.
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- NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-0288-7
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- Article
Wannier–Koopmans method calculations for transition metal oxide band gaps.
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- NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-0302-0
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- Article
Comprehensive scan for nonmagnetic Weyl semimetals with nonlinear optical response.
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- NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-0301-1
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- Article
Coexistence of nontrivial topological properties and strong ferromagnetic fluctuations in quasi-one-dimensional A2Cr3As3.
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- NPJ Computational Materials, 2020, v. 6, n. 1, p. 1, doi. 10.1038/s41524-020-0294-9
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- Article