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Element selection for crystalline inorganic solid discovery guided by unsupervised machine learning of experimentally explored chemistry

Nature communications, 2021-09, Vol.12 (1), p.5561-5561, Article 5561

2021

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Mixed-Metal MIL-100(Sc,M) (M=Al, Cr, Fe) for Lewis Acid Catalysis and Tandem CC Bond Formation and Alcohol Oxidation

Chemistry : a European journal, 2014-12, Vol.20 (51), p.17185-17197

2014

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Polymorph of LiAlP2O7: Combined Computational, Synthetic, Crystallographic, and Ionic Conductivity Study

Inorganic chemistry, 2021-09, Vol.60 (18), p.14083-14095

2021

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A database of experimentally measured lithium solid electrolyte conductivities evaluated with machine learning

npj computational materials, 2023-01, Vol.9 (1), p.9-14, Article 9

2023

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Structural Disorder in (Bi, M)2(Fe, Mn, Bi)2O6+x (M = Na or K) Pyrochlores Seen from Reverse Monte Carlo Analysis of Neutron Total Scattering

Journal of physical chemistry. C, 2017-08, Vol.121 (33), p.18120-18128

2017

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Low thermal conductivity in a modular inorganic material with bonding anisotropy and mismatch

Science (American Association for the Advancement of Science), 2021-08, Vol.373 (6558), p.1017-1022

2021

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Revealing the Local Structure and Dynamics of the Solid Li Ion Conductor Li 3 P 5 O 14

Chemistry of materials, 2024-08, Vol.36 (16), p.7703

2024

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Revealing the Local Structure and Dynamics of the Solid Li Ion Conductor Li3P5O14

Chemistry of materials, 2024-07, Vol.36 (16), p.7703-7718

2024

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High-performance protonic ceramic fuel cell cathode using protophilic mixed ion and electron conducting material

Journal of materials chemistry. A, Materials for energy and sustainability, 2022-02, Vol.10 (5), p.2559-2566

2022

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Toward Understanding of the Li-Ion Migration Pathways in the Lithium Aluminum Sulfides Li 3 AlS 3 and Li 4.3 AlS 3.3 Cl 0.7 via 6,7 Li Solid-State Nuclear Magnetic Resonance Spectroscopy

Chemistry of materials, 2023-01, Vol.35 (1), p.27-40

2023

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A CO2‐Tolerant Perovskite Oxide with High Oxide Ion and Electronic Conductivity

Advanced materials (Weinheim), 2020-01, Vol.32 (4), p.e1905200-n/a

2020

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Toward Understanding of the Li-Ion Migration Pathways in the Lithium Aluminum Sulfides Li3AlS3 and Li4.3AlS3.3Cl0.7 via 6,7Li Solid-State Nuclear Magnetic Resonance Spectroscopy

Chemistry of materials, 2023-01, Vol.35 (1), p.27-40

2023

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High‐Throughput Discovery of a Rhombohedral Twelve‐Connected Zirconium‐Based Metal‐Organic Framework with Ordered Terephthalate and Fumarate Linkers

Angewandte Chemie International Edition, 2021-12, Vol.60 (52), p.26939-26946

International ed. in English, 2021

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Enhancement of Low Temperature Superionic Conductivity by Suppression of Li Site Ordering in Li7Si2–xGexS7I

Angewandte Chemie International Edition, 2024-09, Vol.63 (37), p.e202409372-n/a

International ed. in English, 2024

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Enhancement of Low Temperature Superionic Conductivity by Suppression of Li Site Ordering in Li 7 Si 2-x Ge x S 7 I

Angewandte Chemie International Edition, 2024-09, Vol.63 (37), p.e202409372

2024

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Control of Polarity in Kagome‐NiAs Bismuthides

Angewandte Chemie International Edition, 2024-06, Vol.63 (23), p.e202403670-n/a

International ed. in English, 2024

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Control of Ionic Conductivity by Lithium Distribution in Cubic Oxide Argyrodites Li6+xP1-xSixO5Cl

Journal of the American Chemical Society, 2022-12, Vol.144 (48), p.22178-22192

2022

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Superionic lithium transport via multiple coordination environments defined by two-anion packing

Science (American Association for the Advancement of Science), 2024-02, Vol.383 (6684), p.739-745

2024

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Li6SiO4Cl2: A Hexagonal Argyrodite Based on Antiperovskite Layer Stacking

Chemistry of materials, 2021-03, Vol.33 (6), p.2206-2217

2021

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Computationally Guided Discovery of the Sulfide Li3AlS3 in the Li–Al–S Phase Field: Structure and Lithium Conductivity

Chemistry of materials, 2019-12, Vol.31 (23), p.9699-9714

2019

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Synthesis, Structure, and Properties of CuBiSeCl2: A Chalcohalide Material with Low Thermal Conductivity

Chemistry of materials, 2024-05, Vol.36 (9), p.4530-4541

2024

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Discovery of a Low Thermal Conductivity Oxide Guided by Probe Structure Prediction and Machine Learning

Angewandte Chemie International Edition, 2021-07, Vol.60 (30), p.16457-16465

International ed. in English, 2021

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Synthesis, Structure, and Properties of CuBiSeCl 2 : A Chalcohalide Material with Low Thermal Conductivity

Chemistry of materials, 2024-05, Vol.36 (9), p.4530-4541

2024

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Cation Disorder and Large Tetragonal Supercell Ordering in the Li-Rich Argyrodite Li7Zn0.5SiS6

Chemistry of materials, 2022-05, Vol.34 (9), p.4073-4087

2022

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Li4.3AlS3.3Cl0.7: A Sulfide–Chloride Lithium Ion Conductor with Highly Disordered Structure and Increased Conductivity

Chemistry of materials, 2021-11, Vol.33 (22), p.8733-8744

2021

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Element selection for crystalline inorganic solid discovery guided by unsupervised machine learning of experimentally explored chemistry

Mixed-Metal MIL-100(Sc,M) (M=Al, Cr, Fe) for Lewis Acid Catalysis and Tandem CC Bond Formation and Alcohol Oxidation

Polymorph of LiAlP2O7: Combined Computational, Synthetic, Crystallographic, and Ionic Conductivity Study

A database of experimentally measured lithium solid electrolyte conductivities evaluated with machine learning

Structural Disorder in (Bi, M)2(Fe, Mn, Bi)2O6+x (M = Na or K) Pyrochlores Seen from Reverse Monte Carlo Analysis of Neutron Total Scattering

Low thermal conductivity in a modular inorganic material with bonding anisotropy and mismatch

Revealing the Local Structure and Dynamics of the Solid Li Ion Conductor Li 3 P 5 O 14

Revealing the Local Structure and Dynamics of the Solid Li Ion Conductor Li3P5O14

High-performance protonic ceramic fuel cell cathode using protophilic mixed ion and electron conducting material

Toward Understanding of the Li-Ion Migration Pathways in the Lithium Aluminum Sulfides Li 3 AlS 3 and Li 4.3 AlS 3.3 Cl 0.7 via 6,7 Li Solid-State Nuclear Magnetic Resonance Spectroscopy

A CO2‐Tolerant Perovskite Oxide with High Oxide Ion and Electronic Conductivity

Toward Understanding of the Li-Ion Migration Pathways in the Lithium Aluminum Sulfides Li3AlS3 and Li4.3AlS3.3Cl0.7 via 6,7Li Solid-State Nuclear Magnetic Resonance Spectroscopy

High‐Throughput Discovery of a Rhombohedral Twelve‐Connected Zirconium‐Based Metal‐Organic Framework with Ordered Terephthalate and Fumarate Linkers

Enhancement of Low Temperature Superionic Conductivity by Suppression of Li Site Ordering in Li7Si2–xGexS7I

Enhancement of Low Temperature Superionic Conductivity by Suppression of Li Site Ordering in Li 7 Si 2-x Ge x S 7 I

Control of Polarity in Kagome‐NiAs Bismuthides

Control of Ionic Conductivity by Lithium Distribution in Cubic Oxide Argyrodites Li6+xP1-xSixO5Cl

Superionic lithium transport via multiple coordination environments defined by two-anion packing

Li6SiO4Cl2: A Hexagonal Argyrodite Based on Antiperovskite Layer Stacking

Computationally Guided Discovery of the Sulfide Li3AlS3 in the Li–Al–S Phase Field: Structure and Lithium Conductivity

Synthesis, Structure, and Properties of CuBiSeCl2: A Chalcohalide Material with Low Thermal Conductivity

Discovery of a Low Thermal Conductivity Oxide Guided by Probe Structure Prediction and Machine Learning

Synthesis, Structure, and Properties of CuBiSeCl 2 : A Chalcohalide Material with Low Thermal Conductivity

Cation Disorder and Large Tetragonal Supercell Ordering in the Li-Rich Argyrodite Li7Zn0.5SiS6

Li4.3AlS3.3Cl0.7: A Sulfide–Chloride Lithium Ion Conductor with Highly Disordered Structure and Increased Conductivity

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