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RESEARCH PAPER · Chemistry of Materials · 2021

Predictive Synthesis

Kirill A. Kovnir

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Predictive SynthesisOriginalSynthesis-enabled exploration of chiral and polar multivalent quaternary sulfides37Ternary antimonide NaCd4Sb3: Hydride synthesis, crystal structure and transport properties0In Situ Methods for Metal-Flux Synthesis in Inert Environments11Synthesis and Characterization of Magnesium Vanadates as Potential Magnesium‐Ion Cathode Materials through an Ab Initio Guided Carbothermal Reduction Approach**3Synthesis and Characterization of Magnesium Vanadates as Potential Magnesium‐Ion Cathode Materials through an Ab Initio Guided Carbothermal Reduction Approach**13Towards Predictive Synthesis of Inorganic Materials Using Network Science5Pnictides: An emerging class of infrared nonlinear optical material candidates47Assessing the local structure and quantifying defects in Ca 4 Fe 9 O 17 combining STEM and FAULTS2Challenges in synthesis of heterostructures15Topotactic BI 3 -assisted borodization: synthesis and electrocatalysis applications of transition metal borides172 + 2 = 3: Making Ternary Phases through a Binary Approach23Experimental Synthesis of Theoretically Predicted Multivalent Ternary Nitride Materials73Review of computational approaches to predict the thermodynamic stability of inorganic solids196Ternary antimonide NaCd4Sb3: hydride synthesis, crystal structure and transport properties7Reaction intermediates in the synthesis of colloidal nanocrystals40Dataset 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 LiNi12B88Understanding the Fluorination of Disordered Rocksalt Cathodes through Rational Exploration of Synthesis Pathways43Process design for calcination of nickel-based cathode materials by in situ characterization and multiscale modeling19Energy landscapes in inorganic chemistry13Machine Learning-Guided Discovery of Ternary Compounds Containing La, P, and Group 14 Elements14Discovery of chalcogenides structures and compositions using mixed fluxes52Rational discovery of solid materials by tuning a hot two-part solution0Materials synthesizability and stability prediction using a semi-supervised teacher-student dual neural network22Development of a Geometric Descriptor for the Strategic Synthesis of Remeika Phases12Modernist materials synthesis: Finding thermodynamic shortcuts with hyperdimensional chemistry19Design Principles for Noncentrosymmetric Materials23Assessing Thermodynamic Selectivity of Solid-State Reactions for the Predictive Synthesis of Inorganic Materials41Autonomous and dynamic precursor selection for solid-state materials synthesis47Exploring the A -V-Sb landscape beyond AV3Sb5 : A case study on the KV6Sb6 Kagome compound9Soft Chemistry of Hard Materials: Low-Temperature Pathways to Bulk and Nanostructured Layered Metal Borides17Mechanistically Guided Materials Chemistry: Synthesis of Ternary Nitrides, CaZrN 2 and CaHfN 222Synthesis of Inorganic Solids Using the Deep Eutectic Solvent (DES) Route0Navigating phase diagram complexity to guide robotic inorganic materials synthesis83Computationally Guided Synthesis of Battery Materials11Discovery of Ternary Antimonides A–Al–Sb (A = Rb or Cs) with Desired Structural Motifs Guided by Machine Learning5Structural Evolution of Millisecond Laser-Induced Metastable Crystalline GeTe0A critical reflection on attempts to machine-learn materials synthesis insights from text-mined literature recipes16Venturing into Unexplored Phase Space: Synthesis, Structure, and Properties of MgCo3B2 Featuring a Rumpled Kagomé Network5Efficient Exploratory Synthesis of Quaternary Cesium Chlorides Guided by In Silico Predictions5Synthesis challenges, thermodynamic stability, and growth kinetics of La–Si–P ternary compounds1The Zintl pnictides Yb10CdSb9 and Yb14CdSb11: New candidate thermoelectric materials9Nucleation-Limited Phase Formation in the Nb–Se Binary System0Unveiling phase evolution of complex oxides toward precise solid-state synthesis22The Reduction of Group 6–8 Transition Metal Oxides with Hydrogen—From Ore Smelting to Reaction Pathways#2Informatics for thermodynamics: Stability to synthesizability0Structural chemistry and applications of heteroanionic rare-earth metal chalcogenide halides1Thermodynamic assessment of machine learning models for solid-state synthesis prediction0From Serendipity to Exploration: Synthesis and Properties of PtSiSb0Reaction Modeling of the Rapid Two-Step Oxidation Process Assisted by Bayesian Inference with Isothermal Time-Resolved X-ray Diffraction Measurements0A Computational Study on Type-I Sn Clathrates with Inorganic and Organic Guests0Salt Flux Synthetic Catholicon: A Universal Route to Refractory and High-Entropy Alloys and Intermetallics0

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  1. Synthesis-enabled exploration of chiral and polar multivalent quaternary sulfides

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  2. Ternary antimonide NaCd4Sb3: Hydride synthesis, crystal structure and transport properties

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  3. In Situ Methods for Metal-Flux Synthesis in Inert Environments

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  4. Synthesis and Characterization of Magnesium Vanadates as Potential Magnesium‐Ion Cathode Materials through an Ab Initio Guided Carbothermal Reduction Approach**

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  5. Synthesis and Characterization of Magnesium Vanadates as Potential Magnesium‐Ion Cathode Materials through an Ab Initio Guided Carbothermal Reduction Approach**

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  6. Towards Predictive Synthesis of Inorganic Materials Using Network Science

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  7. Pnictides: An emerging class of infrared nonlinear optical material candidates

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  8. Assessing the local structure and quantifying defects in Ca 4 Fe 9 O 17 combining STEM and FAULTS

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  9. Challenges in synthesis of heterostructures

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  10. Topotactic BI 3 -assisted borodization: synthesis and electrocatalysis applications of transition metal borides

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  11. 2 + 2 = 3: Making Ternary Phases through a Binary Approach

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  14. Ternary antimonide NaCd4Sb3: hydride synthesis, crystal structure and transport properties

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  15. Reaction intermediates in the synthesis of colloidal nanocrystals

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  17. Path Less Traveled: A Contemporary Twist on Synthesis and Traditional Structure Solution of Metastable LiNi12B8

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  18. Understanding the Fluorination of Disordered Rocksalt Cathodes through Rational Exploration of Synthesis Pathways

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  19. Process design for calcination of nickel-based cathode materials by in situ characterization and multiscale modeling

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  20. Energy landscapes in inorganic chemistry

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  21. Machine Learning-Guided Discovery of Ternary Compounds Containing La, P, and Group 14 Elements

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  22. Discovery of chalcogenides structures and compositions using mixed fluxes

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