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RESEARCH PAPER · ACS Central Science · 2023

Assessing Thermodynamic Selectivity of Solid-State Reactions for the Predictive Synthesis of Inorganic Materials

Matthew J. McDermott, Brennan C. McBride, Corlyn E. Regier, Gia Thinh Tran, Yu Chen, Adam A. Corrao, Max C. Gallant, Gabrielle E. Kamm, Christopher J. Bartel, Karena W. Chapman, Peter G. Khalifah, Gerbrand Ceder, James Richmond Neilson, Kristin Aslaug Persson

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Assessing Thermodynamic Selectivity of Solid-State Reactions for the Predictive Synthesis of Inorganic MaterialsOriginalChallenges and opportunities for AI in synthetic solid-state inorganic chemistry2Probabilistic prediction of material stability: integrating convex hulls into active learning10Mechanistically Guided Materials Chemistry: Synthesis of Ternary Nitrides, CaZrN 2 and CaHfN 222Computationally Guided Synthesis of Battery Materials11Constructing graphene oxide-wrapped wolframite-type 3D cube-like CuWO4 composite as a promising redox-active electrode for battery-type supercapacitors22Quantifying the regime of thermodynamic control for solid-state reactions during ternary metal oxide synthesis27Accelerating Computational Materials Discovery with Machine Learning and Cloud High-Performance Computing: from Large-Scale Screening to Experimental Validation142Optical materials discovery and design with federated databases and machine learning9From Design to Device: Challenges and Opportunities in Computational Discovery of p -Type Transparent Conductors18Efficient Exploratory Synthesis of Quaternary Cesium Chlorides Guided by In Silico Predictions5Impact of data bias on machine learning for crystal compound synthesizability predictions16A Cellular Automaton Simulation for Predicting Phase Evolution in Solid-State Reactions7Coherent‐Precipitation‐Stabilized Phase Formation in Over‐Stoichiometric Rocksalt‐Type Li Superionic Conductors9Discovery of Crystalline Inorganic Solids in the Digital Age4Theoretical Study of Absolute Entropy, Entropy of Formation, and Gibbs Energy of Formation of Two Novel Macromolecules Obtained by the Solid State0Accelerated data-driven materials science with the Materials Project300Synthetic Accessibility and Sodium Ion Conductivity of the Na8–xAxP2O9 (NAP) High-Temperature Sodium Superionic Conductor Framework2Ultrafast synthesis of ternary oxides via a design-test-make-analyze workflow1Identification of Impurity-Minimizing Synthesis Pathways for LAGP via Thermodynamic and Chemical Reaction Network-Based Analysis0Chemical weathering of molecular single crystals to monoliths of quantum dots3Mechanochemical synthesis and micro-electron diffraction analysis of rare earth–aminopolycarboxylate coordination compounds1Language Models Enable Data-Augmented Synthesis Planning for Inorganic Materials8Text-mined dataset of solid-state syntheses with impurity phases using Large Language Model6Entropy in materials design: modelling entropic stabilisation of crystalline materials1Flash-Joule heating enables rapid solid-state synthesis of multinary chalcogenides: a case study on Cu 2 Mo 6 S 80Informatics for thermodynamics: Stability to synthesizability0Machine learning-guided screening of phase-stable high-entropy Na cathodes to enable EVs and low-cost charging storage systems5Thermodynamic assessment of machine learning models for solid-state synthesis prediction0Bridging theory and experiment in materials discovery: Machine-learning-assisted prediction of synthesizable structures3Material Synthesis 2025 (MatSyn25) Data Set for 2D Materials1Dara: Automated Multiple-Hypothesis Phase Identification and Refinement from Powder X-ray Diffraction6Review on single-crystalline oxide cathode materials for next-generation Na-ion batteries10Data-driven prediction of solid state reaction pathways in the synthesis of ferrites2Protonation-state engineering enables low-temperature and phase-selective synthesis of lanthanide tellurites and high-entropy derivatives0From synthesis to characterization: Advancing disordered rocksalts for cobalt-free lithium-ion batteries1AI for Accelerated Materials Discovery: From Generative Design to Autonomous Realization2Closed‐Loop Solid‐State Synthesis Planning for Materials Discovery With Large Language Models1An Investigation into the Kinetic Persistence of TiO2 Polymorphs Using Machine-Learning-Driven Pathfinding in Crystal Configuration Space0Thermodynamically-Selective Metathesis and Salt-Mediated Syntheses of Monoclinic BiVO40Machine Learning Interatomic Potentials for Modeling Solid-State Batteries0Diffusion-Limited Solid-State Synthesis Selectivity in the Presence of Oxidation/Reduction Processes0

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