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Density functional studies of olivine-type LiFePO4 and NaFePO4 as positive electrode materials for rechargeable lithium and sodium ion batteries

Solid state ionics, 2016-03, Vol.286, p.40-44

2016

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Computational discovery of stable Na-ion sulfide solid electrolytes with high conductivity at room temperature

Journal of materials chemistry. A, Materials for energy and sustainability, 2024-08, Vol.12 (32), p.20879-20886

2024

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Concerted Migration Mechanism in the Li Ion Dynamics of Garnet-Type Li7La3Zr2O12

Chemistry of materials, 2013-02, Vol.25 (3), p.425-430

2013

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Revealing Atomic‐Scale Ionic Stability and Transport around Grain Boundaries of Garnet Li7La3Zr2O12 Solid Electrolyte

Advanced energy materials, 2022-01, Vol.12 (3), p.n/a

2022

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High‐Throughput Data‐Driven Prediction of Stable High‐Performance Na‐Ion Sulfide Solid Electrolytes

Advanced functional materials, 2022-11, Vol.32 (48), p.n/a

2022

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EwaldSolidSolution: A High-Throughput Application to Quickly Sample Stable Site Arrangements for Ionic Solid Solutions

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-07, Vol.127 (27), p.5734-5744

2023

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An efficient rule-based screening approach for discovering fast lithium ion conductors using density functional theory and artificial neural networks

Journal of materials chemistry. A, Materials for energy and sustainability, 2014-01, Vol.2 (3), p.720-734

2014

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Informatics-Aided Density Functional Theory Study on the Li Ion Transport of Tavorite-Type LiMTO4F (M3+–T5+, M2+–T6+)

Journal of chemical information and modeling, 2015-06

2015

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Effects of Gallium Doping in Garnet-Type Li7La3Zr2O12 Solid Electrolytes

Chemistry of materials, 2015-04, Vol.27 (8), p.2821-2831

2015

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Theoretical picture of positive electrode–solid electrolyte interface in all-solid-state battery from electrochemistry and semiconductor physics viewpoints

Current opinion in electrochemistry, 2019-10, Vol.17, p.149-157

2019

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Chemical stability of Li4PS4I solid electrolyte against hydrolysis

Applied materials today, 2021-03, Vol.22, p.100918, Article 100918

2021

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Multivariate Method-Assisted Ab Initio Study of Olivine-Type LiMXO4 (Main Group M2+–X5+ and M3+–X4+) Compositions as Potential Solid Electrolytes

Chemistry of materials, 2012-04, Vol.24 (7), p.1357-1364

2012

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Data‐Driven Materials Exploration for Li‐Ion Conductive Ceramics by Exhaustive and Informatics‐Aided Computations

Chemical record, 2019-04, Vol.19 (4), p.771-778

2019

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Tuning the performance of a Mg negative electrode through grain boundaries and alloying toward the realization of Mg batteries

Journal of materials chemistry. A, Materials for energy and sustainability, 2021-07, Vol.9 (27), p.1527-15216

2021

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Combined Computational and Experimental Study of Li Exchange Reaction at the Surface of Spinel LiMn2O4 as a Rechargeable Li-Ion Battery Cathode

Journal of physical chemistry. C, 2014-11, Vol.118 (47), p.27245-27251

2014

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A general representation scheme for crystalline solids based on Voronoi-tessellation real feature values and atomic property data

Science and technology of advanced materials, 2018-12, Vol.19 (1), p.231-242

2018

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Lithium ion conduction in tavorite-type LiMXO4F (M–X: AlP, MgS) candidate solid electrolyte materials

Solid state ionics, 2014-09, Vol.262, p.589-592

2014

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Surface-Dependent Stability of the Interface between Garnet Li7La3Zr2O12 and the Li Metal in the All-Solid-State Battery from First-Principles Calculations

ACS applied materials & interfaces, 2020-04, Vol.12 (14), p.16350-16358

2020

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First-Principles Study of Microscopic Electrochemistry at the LiCoO2 Cathode/LiNbO3 Coating/β-Li3PS4 Solid Electrolyte Interfaces in an All-Solid-State Battery

ACS applied materials & interfaces, 2021-03, Vol.13 (10), p.11765-11773

2021

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Li+ Transport Mechanism at the Heterogeneous Cathode/Solid Electrolyte Interface in an All-Solid-State Battery via the First-Principles Structure Prediction Scheme

Chemistry of materials, 2020-01, Vol.32 (1), p.85-96

2020

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Atomistic insight into the dopant impacts at the garnet Li7La3Zr2O12 solid electrolyte grain boundaries

Journal of materials chemistry. A, Materials for energy and sustainability, 2022, Vol.10 (18), p.10083-10091

2022

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Global minimum structure search in LixCoO2 composition using a hybrid evolutionary algorithm

Physical chemistry chemical physics : PCCP, 2012-01, Vol.14 (37), p.1395-131

2012

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First-Principles Calculation Study of Na+ Superionic Conduction Mechanism in W- and Mo-Doped Na3SbS4 Solid Electrolytes

Chemistry of materials, 2020-10, Vol.32 (19), p.8373-8381

2020

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Alkali Ion Transport in Tavorite-Type ABTO4X (A: Li, Na; B-T: Al-P, Mg-S; X: F)

Electrochemistry, 2014/10/05, Vol.82(10), pp.851-854

2014

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First-Principles DFT Study on Inverse Ruddlesden–Popper Tetragonal Compounds as Solid Electrolytes for All-Solid-State Li+‑Ion Batteries

Chemistry of materials, 2021-08, Vol.33 (15), p.5859-5871

2021

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Density functional studies of olivine-type LiFePO4 and NaFePO4 as positive electrode materials for rechargeable lithium and sodium ion batteries

Computational discovery of stable Na-ion sulfide solid electrolytes with high conductivity at room temperature

Concerted Migration Mechanism in the Li Ion Dynamics of Garnet-Type Li7La3Zr2O12

Revealing Atomic‐Scale Ionic Stability and Transport around Grain Boundaries of Garnet Li7La3Zr2O12 Solid Electrolyte

High‐Throughput Data‐Driven Prediction of Stable High‐Performance Na‐Ion Sulfide Solid Electrolytes

EwaldSolidSolution: A High-Throughput Application to Quickly Sample Stable Site Arrangements for Ionic Solid Solutions

An efficient rule-based screening approach for discovering fast lithium ion conductors using density functional theory and artificial neural networks

Informatics-Aided Density Functional Theory Study on the Li Ion Transport of Tavorite-Type LiMTO4F (M3+–T5+, M2+–T6+)

Effects of Gallium Doping in Garnet-Type Li7La3Zr2O12 Solid Electrolytes

Theoretical picture of positive electrode–solid electrolyte interface in all-solid-state battery from electrochemistry and semiconductor physics viewpoints

Chemical stability of Li4PS4I solid electrolyte against hydrolysis

Multivariate Method-Assisted Ab Initio Study of Olivine-Type LiMXO4 (Main Group M2+–X5+ and M3+–X4+) Compositions as Potential Solid Electrolytes

Data‐Driven Materials Exploration for Li‐Ion Conductive Ceramics by Exhaustive and Informatics‐Aided Computations

Tuning the performance of a Mg negative electrode through grain boundaries and alloying toward the realization of Mg batteries

Combined Computational and Experimental Study of Li Exchange Reaction at the Surface of Spinel LiMn2O4 as a Rechargeable Li-Ion Battery Cathode

A general representation scheme for crystalline solids based on Voronoi-tessellation real feature values and atomic property data

Lithium ion conduction in tavorite-type LiMXO4F (M–X: AlP, MgS) candidate solid electrolyte materials

Surface-Dependent Stability of the Interface between Garnet Li7La3Zr2O12 and the Li Metal in the All-Solid-State Battery from First-Principles Calculations

First-Principles Study of Microscopic Electrochemistry at the LiCoO2 Cathode/LiNbO3 Coating/β-Li3PS4 Solid Electrolyte Interfaces in an All-Solid-State Battery

Li+ Transport Mechanism at the Heterogeneous Cathode/Solid Electrolyte Interface in an All-Solid-State Battery via the First-Principles Structure Prediction Scheme

Atomistic insight into the dopant impacts at the garnet Li7La3Zr2O12 solid electrolyte grain boundaries

Global minimum structure search in LixCoO2 composition using a hybrid evolutionary algorithm

First-Principles Calculation Study of Na+ Superionic Conduction Mechanism in W- and Mo-Doped Na3SbS4 Solid Electrolytes

Alkali Ion Transport in Tavorite-Type ABTO4X (A: Li, Na; B-T: Al-P, Mg-S; X: F)

First-Principles DFT Study on Inverse Ruddlesden–Popper Tetragonal Compounds as Solid Electrolytes for All-Solid-State Li+‑Ion Batteries

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