npj Computational Materials

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近期文章

· Peculiar band geometry induced giant shift current in ferroelectric SnTe monolayer	2024-02-23

· Full-landscape selection rules of electrons and phonons and temperature-induced effects...	2024-02-23

· Efficient first-principles electronic transport approach to complex band structure mate...	2024-02-23

· Structure-aware graph neural network based deep transfer learning framework for enhance...	2024-02-23

· Obtaining auxetic and isotropic metamaterials in counterintuitive design spaces: an aut...	2024-02-23

· Atomistic fracture in bcc iron revealed by active learning of Gaussian approximation po...	2024-02-23

· An interpretable machine learning strategy for pursuing high piezoelectric coefficients...	2024-02-23

· Tunable ferroelectricity in oxygen-deficient perovskites with Grenier structure	2024-02-23

· Towards understanding structure–property relations in materials with interpretable dee...	2024-02-23

· Single-model uncertainty quantification in neural network potentials does not consisten...	2024-02-23

· Many-body potential for simulating the self-assembly of polymer-grafted nanoparticles i...	2024-02-23

· Automated classification of big X-ray diffraction data using deep learning models	2024-02-23

· A rule-free workflow for the automated generation of databases from scientific literature	2024-02-23

· A physics informed bayesian optimization approach for material design: application to N...	2024-02-23

· An interpretable machine learning strategy for pursuing high piezoelectric coefficients...	2024-02-22

· Atomistic fracture in bcc iron revealed by active learning of Gaussian approximation po...	2024-02-22

· The innate interfacial elastic strain field of a transformable B2 precipitate embedded ...	2024-02-22

· Mechanical-electrical-chemical coupling study on the stabilization of a hafnia-based fe...	2024-02-22

· Unravelling ultralow thermal conductivity in perovskite Cs2AgBiBr6: dominant wave-like ...	2024-02-22

· Ultrafast Bragg coherent diffraction imaging of epitaxial thin films using deep complex...	2024-02-22

· Finite-temperature screw dislocation core structures and dynamics in α-titanium	2024-02-22

· Coherent and semicoherent α/β interfaces in titanium: structure, thermodynamics, mi...	2024-02-22

· Machine learning for automated experimentation in scanning transmission electron micros...	2024-02-22

· Symmetric carbon tetramers forming spin qubits in hexagonal boron nitride	2024-02-06

· Trajectory sampling and finite-size effects in first-principles stopping power calculat...	2024-02-06

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