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RESEARCH PAPER · Journal of the American Chemical Society · 2021

Rational Solid-State Synthesis Routes for Inorganic Materials

Muratahan Aykol, Joseph H. Montoya, Jens S. Hummelshøj

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Rational Solid-State Synthesis Routes for Inorganic MaterialsOriginalPredictive Synthesis53Combustion Reactions between Transition-Metal Chlorides and Sodium Amide and Their Ignition Temperature7Selectivity in Yttrium Manganese Oxide Synthesis via Local Chemical Potentials in Hyperdimensional Phase Space45Towards Predictive Synthesis of Inorganic Materials Using Network Science5Multistep nucleation visualized during solid-state crystallization15New challenges in oxygen reduction catalysis: a consortium retrospective to inform future research53Unconventional synthesis of novel borides: interplay between crystal structures, magnetic and catalytic properties0Toward autonomous materials research: Recent progress and future challenges60Review of computational approaches to predict the thermodynamic stability of inorganic solids196Perovskite synthesizability using graph neural networks80Reaction intermediates in the synthesis of colloidal nanocrystals40Circumventing Thermodynamic Constraints in Nucleation-Controlled Crystallization of Al2TiO5-Based Chemical Vapor Deposition Coatings4Dataset of solution-based inorganic materials synthesis procedures extracted from the scientific literature83Path Less Traveled: A Contemporary Twist on Synthesis and Traditional Structure Solution of Metastable LiNi12B88Human–Machine Interface1Thin-Film Paradigm to Probe Interfacial Diffusion during Solid-State Metathesis Reactions4Understanding the Fluorination of Disordered Rocksalt Cathodes through Rational Exploration of Synthesis Pathways43The chemistry of quantum materials2Machine-Learning Rationalization and Prediction of Solid-State Synthesis Conditions79Stability Design Principles of Manganese-Based Oxides in Acid76Process design for calcination of nickel-based cathode materials by in situ characterization and multiscale modeling19Solvent‐Free Synthesis of C=N Linked Two‐Dimensional Covalent Organic Frameworks28Materials AI as Policy Actor: A Conceptual Framework for Downstream Decision Impact0Materials synthesizability and stability prediction using a semi-supervised teacher-student dual neural network22Retrosynthesis from transforms to predictive sustainable chemistry and nanotechnology: a brief tutorial review19Chemical reaction networks and opportunities for machine learning141Knowledge-integrated machine learning for materials: lessons from gameplaying and robotics137Interpretable Machine Learning Enabled Inorganic Reaction Classification and Synthesis Condition Prediction41Solid-State Synthesis of Aluminophosphate Zeotypes by Calcination of Amorphous Precursors20Covalent Organic Frameworks-Based Electrochemical Sensors for Food Safety Analysis31Role of Oxygen in Vacancy-Induced Phase Formation and Crystallization of Al2TiO5-Based Chemical Vapor-Deposited Coatings9Autonomous decision making for solid-state synthesis of inorganic materials1Computer-assisted discovery and rational synthesis of ternary oxides3Modernist materials synthesis: Finding thermodynamic shortcuts with hyperdimensional chemistry19Precursor recommendation for inorganic synthesis by machine learning materials similarity from scientific literature65Charge Transfer and Charge Trapping Processes in Ca- or Al-Co-doped Lu2SiO5 and Lu2Si2O7 Scintillators Activated by Pr3+ or Ce3+ Ions10Early Prediction of Ion Transport Properties in Solid Polymer Electrolytes Using Machine Learning and System Behavior-Based Descriptors of Molecular Dynamics Simulations28Predicting the synthesizability of crystalline inorganic materials from the data of known material compositions38Multiobjective Solid Electrolyte Design of Tetragonal and Cubic Inverse-Perovskites for All-Solid-State Lithium-Ion Batteries by High-Throughput Density Functional Theory Calculations and AI-Driven Methods13Pre-intercalation: A valuable approach for the improvement of post-lithium battery materials87Stability and Metastability of Li3YCl6 and Li3HoCl613Assessing Thermodynamic Selectivity of Solid-State Reactions for the Predictive Synthesis of Inorganic Materials41Sintering in seconds, elucidated by millisecond in situ diffraction6Autonomous and dynamic precursor selection for solid-state materials synthesis47Soft Chemistry of Hard Materials: Low-Temperature Pathways to Bulk and Nanostructured Layered Metal Borides17An autonomous laboratory for the accelerated synthesis of inorganic materials994Resolving Fast Relative Kinetics in Inorganic Solid-State Synthesis15Scaling deep learning for materials discovery1470Predicting synthesis recipes of inorganic crystal materials using elementwise template formulation15Text Mining the Literature to Inform Experiments and Rationalize Impurity Phase Formation for BiFeO312AI-driven inorganic materials by design0AlabOS: a Python-based reconfigurable workflow management framework for autonomous laboratories33Challenges and opportunities for AI in synthetic solid-state inorganic chemistry2How the AI-assisted discovery and synthesis of a ternary oxide highlights capability gaps in materials science21Nanostructured cathode materials0Synthesis and Luminescence Properties of Reactive Sps Gd2o2s:Tb Nanocrystalline Phosphor0Unlocking the potential of open-tunnel oxides: DFT-guided design and machine learning-enhanced discovery for next-generation industry-scale battery technologies7Selective formation of metastable polymorphs in solid-state synthesis36In Situ Insights into Cathode Calcination for Predictive Synthesis: Kinetic Crystallization of LiNiO 2 from Hydroxides37Fascinating inclusion of metal–organic complex moieties in dinuclear Mn(II) and Zn(II) compounds involving pyridinedicarboxylates and phenanthroline: Experimental and theoretical studies6A high-efficiency and low-cost solid-state synthesis strategy for fabricating (Mg)AlPO-11 zeotypes with excellent n-hexadecane hydroisomerization performance3Navigating phase diagram complexity to guide robotic inorganic materials synthesis83Химические эффекты анизотропии конденсированных фаз0Data-driven physics-informed descriptors of cation ordering in multicomponent perovskite oxides17Computationally Guided Synthesis of Battery Materials11Quantifying the regime of thermodynamic control for solid-state reactions during ternary metal oxide synthesis27Structural Evolution of Millisecond Laser-Induced Metastable Crystalline GeTe0Chemical Bonding of Nanorod Hydroxyapatite to the Surface of Calciumfluoroaluminosilicate Particles for Improving the Histocompatibility of Glass Ionomer Cement3From Design to Device: Challenges and Opportunities in Computational Discovery of p -Type Transparent Conductors18Flash-within-flash synthesis of gram-scale solid-state materials51Efficient Exploratory Synthesis of Quaternary Cesium Chlorides Guided by In Silico Predictions5Reactive spark plasma sintering and luminescence properties of Gd2O2S:Tb nanocrystalline phosphor6Impact of data bias on machine learning for crystal compound synthesizability predictions16A Cellular Automaton Simulation for Predicting Phase Evolution in Solid-State Reactions7Predicting emergence of crystals from amorphous precursors with deep learning potentials12Tailoring the properties of graphene nanosheets during electrochemical exfoliation4Effect of sintering temperature on the structural, morphological, optical, magnetic, and dielectric properties of lead-free La2SrFe1.7Ni0.3TiO9 triple perovskite14Precursor reaction pathway leading to BiFeO 3 formation: insights from text-mining and chemical reaction network analyses2Precise Synthesis of Complex Si–Si Molecular Frameworks18When Two Becomes Three: Predicting Stable Ternary Boron‐Based Compounds by Populating Unique Lattice Sites in Binary Prototype Structures0Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs Using Large Language Models28Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs Using Large Language Models1How to accelerate the inorganic materials synthesis: from computational guidelines to data-driven method?9Foundation models for materials discovery – current state and future directions101Two‐dimensional micrometer‐sized CuFeSeS nanosheets: template‐mediated chemical synthesis and magnetic regulation2Boosting crystal structure prediction via symmetry2Viscosity-dependent hydrothermal synthesis of multinary titanate perovskites5A framework to evaluate machine learning crystal stability predictions154Accelerated data-driven materials science with the Materials Project296aiMP and aiOQ databases in FactSage: Materials informatics relying on ab initio, machine learning and CALPHAD data5Unveiling phase evolution of complex oxides toward precise solid-state synthesis22Synthetic Accessibility and Sodium Ion Conductivity of the Na8–xAxP2O9 (NAP) High-Temperature Sodium Superionic Conductor Framework2Identification of Impurity-Minimizing Synthesis Pathways for LAGP via Thermodynamic and Chemical Reaction Network-Based Analysis0Synthesis-Aware Materials Redesign via Large Language Models12Towards Fully-Automated Materials Discovery via Large-Scale Synthesis Dataset and Expert-Level LLM-as-a-Judge1Comprehensive investigation of synthesis, properties and biomedical utilization of multifunctional dextran-based polymeric nanoparticles4Text-mined dataset of solid-state syntheses with impurity phases using Large Language Model6Anharmonic effects on the dynamical stability of Ce–Co–Cu intermetallic ternary compounds0Disorder-controlled superionicity drives anomalous negative thermal expansion, phonon engineering, and device reliability in thermoelectric β-Cu 2 Se0Flash-Joule heating enables rapid solid-state synthesis of multinary chalcogenides: a case study on Cu 2 Mo 6 S 80Informatics for thermodynamics: Stability to synthesizability0Mechanochemistry vs Conventional Solid-State Synthesis: A Sustainable Development Pathway0Thermodynamic assessment of machine learning models for solid-state synthesis prediction0Unveiling the Atomic Scale Synthesis Dynamics of Lithium Thiophosphate Electrolytes via Machine Learning Interatomic Potentials0Bridging theory and experiment in materials discovery: Machine-learning-assisted prediction of synthesizable structures3Material Synthesis 2025 (MatSyn25) Data Set for 2D Materials1Data-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 derivatives0Sustainable Materials Design With Multi‐Modal Artificial Intelligence1Constructing a Virtual Furnace for Solid-State Thermodynamic Models0Phase-Pure Synthesis and Thermal Transport Properties of Metallic Telluride Cu5Ge2Te71An Investigation into the Kinetic Persistence of TiO2 Polymorphs Using Machine-Learning-Driven Pathfinding in Crystal Configuration Space0In Situ and Operando Synchrotron X-Ray Studies for Rational Materials Design and Synthesis0Diffusion-Limited Solid-State Synthesis Selectivity in the Presence of Oxidation/Reduction Processes0

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