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RESEARCH PAPER · Journal of the American Chemical Society · 2021

Selectivity in Yttrium Manganese Oxide Synthesis via Local Chemical Potentials in Hyperdimensional Phase Space

Paul K. Todd, Matthew J. McDermott, Christopher L. Rom, Adam A. Corrao, Jonathan J. Denney, Shyam Dwaraknath, Peter G. Khalifah, Kristin Aslaug Persson, James Richmond Neilson

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Selectivity in Yttrium Manganese Oxide Synthesis via Local Chemical Potentials in Hyperdimensional Phase SpaceOriginalA graph-based network for predicting chemical reaction pathways in solid-state materials synthesis120Towards Predictive Synthesis of Inorganic Materials Using Network Science5Metathesis routes to materials6Review of computational approaches to predict the thermodynamic stability of inorganic solids196Low Thermal Conductivity in Heteroanionic Materials with Layers of Homoleptic Polyhedra42Thermodynamically Driven Synthetic Optimization for Cation‐Disordered Rock Salt Cathodes61Reaction Selectivity in Cometathesis: Yttrium Manganese Oxides7Thermodynamic Descriptors to Predict Oxide Formation in Aqueous Solutions11Thin-Film Paradigm to Probe Interfacial Diffusion during Solid-State Metathesis Reactions4Machine-Learning Rationalization and Prediction of Solid-State Synthesis Conditions79Shape‐Controlled NaTaO3 by Flux‐Mediated Synthesis6Big Data in a Nano World: A Review on Computational, Data-Driven Design of Nanomaterials Structures, Properties, and Synthesis82Chemical reaction networks and opportunities for machine learning141Direct Mechanochemical Synthesis, Phase Stability, and Electrochemical Performance of α-NaFeO 219Autonomous decision making for solid-state synthesis of inorganic materials1Modernist materials synthesis: Finding thermodynamic shortcuts with hyperdimensional chemistry19Low-Temperature Synthesis of Magnetic Pyrochlores (R2Mn2O7, R = Y, Ho–Lu) at Ambient Pressure and Potential for High-Entropy Oxide Synthesis9Selective Synthesis of Perovskite Oxyhydrides Using a High-Pressure Flux Method5Assessing Thermodynamic Selectivity of Solid-State Reactions for the Predictive Synthesis of Inorganic Materials41Autonomous and dynamic precursor selection for solid-state materials synthesis47An autonomous laboratory for the accelerated synthesis of inorganic materials994Ab Initio Calculation of Surface Orientation Effect on Slab Stability and Morphology of Spinel LiNi0.5Mn1.5O4 Embedded in a Thermodynamic Framework0Selective Synthesis of Defect-Rich LaMnO3 by Low-Temperature Anion Cometathesis7Harnessing GPT-3.5 for text parsing in solid-state synthesis – case study of ternary chalcogenides26Low-temperature synthesis of cation-ordered bulk Zn 3 WN 4 semiconductor via heterovalent solid-state metathesis6Tuning lithium–yttrium chloride local structure through coordination control and mixing during synthesis8Selective formation of metastable polymorphs in solid-state synthesis36Mechanistically Guided Materials Chemistry: Synthesis of Ternary Nitrides, CaZrN 2 and CaHfN 222Graph Neural Network-Accelerated Multitasking Genetic Algorithm for Optimizing Pd x Ti 1– x H y Surfaces under Various CO 2 Reduction Reaction Conditions14Navigating phase diagram complexity to guide robotic inorganic materials synthesis83Synthesis, Electronic Structure, and Redox Chemistry of Li 2 MnP 2 S 6 , a Candidate High-Voltage Cathode Material1A Cellular Automaton Simulation for Predicting Phase Evolution in Solid-State Reactions7Coherent‐Precipitation‐Stabilized Phase Formation in Over‐Stoichiometric Rocksalt‐Type Li Superionic Conductors9How to accelerate the inorganic materials synthesis: from computational guidelines to data-driven method?9Impact of humidity on long-term stability of HfS2 grown on sapphire substrate by chemical vapor deposition and strategies to prevent native oxidation10Synthesis and Characterization of Metastable Cobalt Honeycomb KCoAsO41Accelerating and Enhancing Thermodynamic Simulations of Electrochemical Interfaces16Ultrafast synthesis of ternary oxides via a design-test-make-analyze workflow1Thermodynamics-inspired high-entropy oxide synthesis35Relationship between atomic and electronic structure in Ln-bearing oxides0Ab Initio Grand Canonical Monte Carlo Calculation of Grain Boundary Composition and Structure0Promoter-Free Synthesis of Wafer-Scale Monolayer MoS 2 for Visible to Near-Infrared Photodetection2Defect-Limited Efficiency of Pnictogen Chalcohalide Solar Cells3Machine Learning for Designing Perovskites and Perovskite‐Inspired Solar Materials: Emerging Opportunities and Challenges7Identifying Disordered Intermediates in the Reaction of Cu3– x P and Dibenzyl Diselenide to form Cu3PSe4 Nanoparticles0

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  1. A graph-based network for predicting chemical reaction pathways in solid-state materials synthesis

    Nature Communications · 2021-05-25

    Matthew J. McDermott, Shyam Dwaraknath, Kristin Aslaug Persson

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  2. Towards Predictive Synthesis of Inorganic Materials Using Network Science

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  3. Metathesis routes to materials

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  4. Review of computational approaches to predict the thermodynamic stability of inorganic solids

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  5. Low Thermal Conductivity in Heteroanionic Materials with Layers of Homoleptic Polyhedra

    Journal of the American Chemical Society · 2022-02-03

    Chi Zhang, Jiangang He, Rebecca McClain, Hongyao Xie, Songting Cai, Lauren N. Walters, Jiahong Shen, Fenghua Ding, Xiuquan Zhou, Christos D. Malliakas, James M. Rondinelli, Mercouri G. Kanatzidis, Chris M. Wolverton, Vinayak P. Dravid, Kenneth Reinhard Poeppelmeier

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  6. Thermodynamically Driven Synthetic Optimization for Cation‐Disordered Rock Salt Cathodes

    Advanced Energy Materials · 2022-04-17

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  7. Reaction Selectivity in Cometathesis: Yttrium Manganese Oxides

    Chemistry of Materials · 2022-05-10

    Allison Wustrow, Matthew J. McDermott, Daniel O’Nolan, Chia-Hao Liu, Gia Thinh Tran, Brennan C. McBride, Simon M. Vornholt, Chao Feng, Shyam Dwaraknath, Karena W. Chapman, Simon J. L. Billinge, Wenhao Q. Sun, Kristin Aslaug Persson, James Richmond Neilson

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  8. Thermodynamic Descriptors to Predict Oxide Formation in Aqueous Solutions

    The Journal of Physical Chemistry Letters · 2022-06-30

    Lauren N. Walters, Emily L. Wang, James M. Rondinelli

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  9. Thin-Film Paradigm to Probe Interfacial Diffusion during Solid-State Metathesis Reactions

    Chemistry of Materials · 2022-07-01

    Rebecca D. McAuliffe, Guanglong Huang, David Montiel, Apurva Mehta, Ryan C. Davis, Victoria Petrova, Katie L. Browning, James Richmond Neilson, Ping Liu, Katsuyo S. Thornton, Gabriel M. Veith

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  10. Machine-Learning Rationalization and Prediction of Solid-State Synthesis Conditions

    Chemistry of Materials · 2022-08-05

    Haoyan Huo, Christopher J. Bartel, Tanjin He, Amalie Trewartha, Alexander Dunn, Bin Ouyang, Anubhav Jain, Gerbrand Ceder

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  11. Shape‐Controlled NaTaO3 by Flux‐Mediated Synthesis

    Advanced Functional Materials · 2022-09-02

    Kootak Hong, Shaun Wee Kiat Tan, Matthew J. McDermott, Tianyi Huang, Finn Babbe, Tim Kodalle, Max C. Gallant, Sehun Seo, Francesca Maria Toma, Kristin Aslaug Persson, Yang Yang, Carolin M. Sutter‐Fella

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  12. Big Data in a Nano World: A Review on Computational, Data-Driven Design of Nanomaterials Structures, Properties, and Synthesis

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  13. Chemical reaction networks and opportunities for machine learning

    Nature Computational Science · 2023-01-16

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  14. Direct Mechanochemical Synthesis, Phase Stability, and Electrochemical Performance of α-NaFeO 2

    Inorganic Chemistry · 2023-02-16

    Rebecca D. McAuliffe, Gabrielle E. Kamm, Matthew J. McDermott, Raphaël P. Hermann, Neyanel Vasquez-Garcia, Robert Lee Sacci, Kristin Aslaug Persson, Karena W. Chapman, Gabriel M. Veith

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  15. Autonomous decision making for solid-state synthesis of inorganic materials

    arXiv (Cornell University) · 2023-04-19

    Nathan J. Szymanski, Pragnay Nevatia, Christopher J. Bartel, Yan Zeng, Gerbrand Ceder

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  16. Modernist materials synthesis: Finding thermodynamic shortcuts with hyperdimensional chemistry

    Journal of materials research/Pratt's guide to venture capital sources · 2023-05-25

    James Richmond Neilson, Matthew J. McDermott, Kristin Aslaug Persson

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  17. Low-Temperature Synthesis of Magnetic Pyrochlores (R2Mn2O7, R = Y, Ho–Lu) at Ambient Pressure and Potential for High-Entropy Oxide Synthesis

    Inorganic Chemistry · 2023-06-26

    Dovydas Karoblis, Orlando Stewart, Priscilla Glaser, Salah Eddin El Jamal, Agnė Kizalaitė, Tomas Murauskas, Aleksej Žarkov, Aivaras Kareiva, Sarah L. Stoll

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  18. Selective Synthesis of Perovskite Oxyhydrides Using a High-Pressure Flux Method

    Journal of the American Chemical Society · 2023-07-25

    Jinya Suzuki, Hiroyasu Okochi, Naoki Matsui, Teppei Nagase, Haruki Tochizawa, Hiroki Sahara, Takumi Nishikubo, Yuki Sakai, Takuya Ohmi, Zhao Pan, Takashi Kei SAITO, Hiroyuki Saitoh, Atsunori Ikezawa, Hajime Arai, Ryoji Kanno, Takafumi Yamamoto, Masaki Azuma

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

    ACS Central Science · 2023-10-16

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  20. Autonomous and dynamic precursor selection for solid-state materials synthesis

    Nature Communications · 2023-10-31

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  21. An autonomous laboratory for the accelerated synthesis of inorganic materials

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  22. Ab Initio Calculation of Surface Orientation Effect on Slab Stability and Morphology of Spinel LiNi0.5Mn1.5O4 Embedded in a Thermodynamic Framework

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  23. Selective Synthesis of Defect-Rich LaMnO3 by Low-Temperature Anion Cometathesis

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  27. Selective formation of metastable polymorphs in solid-state synthesis

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  28. Mechanistically Guided Materials Chemistry: Synthesis of Ternary Nitrides, CaZrN 2 and CaHfN 2

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  29. Graph Neural Network-Accelerated Multitasking Genetic Algorithm for Optimizing Pd x Ti 1– x H y Surfaces under Various CO 2 Reduction Reaction Conditions

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