10 Result(s)
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Christopher J. Bartel
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Open AccessAn autonomous laboratory for the accelerated synthesis of novel materials
To close the gap between the rates of computational screening and experimental realization of novel materials1,2, we introduce the A-Lab, an autonomous laboratory for the solid-state synthesis of inorganic powder...
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Open AccessAutonomous and dynamic precursor selection for solid-state materials synthesis
Solid-state synthesis plays an important role in the development of new materials and technologies. While in situ characterization and ab-initio computations have advanced our understanding of materials synthe...
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Open AccessCHGNet as a pretrained universal neural network potential for charge-informed atomistic modelling
Large-scale simulations with complex electron interactions remain one of the greatest challenges for atomistic modelling. Although classical force fields often fail to describe the coupling between electronic ...
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Open AccessAdaptively driven X-ray diffraction guided by machine learning for autonomous phase identification
Machine learning (ML) has become a valuable tool to assist and improve materials characterization, enabling automated interpretation of experimental results with techniques such as X-ray diffraction (XRD) and ...
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Review of computational approaches to predict the thermodynamic stability of inorganic solids
Improvements in the efficiency and availability of quantum chemistry codes, supercomputing centers, and open materials databases have transformed the accessibility of computational materials design approaches....
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Open AccessSynthetic accessibility and stability rules of NASICONs
In this paper we develop the stability rules for NASICON-structured materials, as an example of compounds with complex bond topology and composition. By first-principles high-throughput computation of 3881 pot...
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Open AccessA critical examination of compound stability predictions from machine-learned formation energies
Machine learning has emerged as a novel tool for the efficient prediction of material properties, and claims have been made that machine-learned models for the formation energy of compounds can approach the ac...
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A map of the inorganic ternary metal nitrides
Exploratory synthesis in new chemical spaces is the essence of solid-state chemistry. However, uncharted chemical spaces can be difficult to navigate, especially when materials synthesis is challenging. Nitrid...
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Open AccessThe role of decomposition reactions in assessing first-principles predictions of solid stability
The performance of density functional theory approximations for predicting materials thermodynamics is typically assessed by comparing calculated and experimentally determined enthalpies of formation from elem...
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Open AccessPhysical descriptor for the Gibbs energy of inorganic crystalline solids and temperature-dependent materials chemistry
The Gibbs energy, G, determines the equilibrium conditions of chemical reactions and materials stability. Despite this fundamental and ubiquitous role, G has been tabulated for only a small fraction of known inor...
