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npj Computational Materials - ResearchHub

Journal

npj Computational Materials

2057-3960 · Springer Science and Business Media LLC

13 verified public works

Browse all journals →

Practical and accurate density functionals for computational heterogeneous catalysis

2026 · 0 citations

Exceptionally high carrier mobility in hexagonal diamond

2026 · 0 citations

Unsupervised deep learning for limited-angle STEM-EDX tomography: application to 3D chemical analysis of phase-change memory devices

2026 · 0 citations

Quantum-inspired inverse design of heterogeneous catalysts for hydrogen evolution reaction

2026 · 0 citations

From global optimization to transition state search: an automated workflow for surface reaction barriers

2026 · 0 citations

Evolving transition-state search with agentic large language models

2026 · 0 citations

Multiscale modelling of ferroelectrics using a physics-informed neural network driven by molecular dynamics data: parameter identification and field reconstruction

2026 · 0 citations

An effective descriptor for predicting and designing high-temperature ambient-pressure superconductors

2026 · 0 citations

DFT insights into single-atom Fe-anchored N-doped multilayer graphene for ORR and OER bifunctional catalysis

2026 · 0 citations

Spin textures and spin-charge interconversion in two-dimensional trigonal materials

2026 · 0 citations

Escaping the hydrolysis trap: a react agent for inverse design of durable photocatalytic covalent organic frameworks

2026 · 0 citations

Honegumi: An Interface for Accelerating the Adoption of Bayesian Optimization in the Experimental Sciences

2026 · 0 citations

First-principles-based search for emergent topological spin textures in transition-metal dichalcogenide monolayers

2026 · 0 citations

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