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Unified picture of anionic redox in Li/Na-ion batteries

Nature materials, 2019-05, Vol.18 (5), p.496-502

2019

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Quantum embedding of multi-orbital fragments using the block-Householder transformation

The Journal of chemical physics, 2022-12, Vol.157 (21), p.214112-214112

2022

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Structure, Magnetism, and First-Principles Modeling of the Na0.5La0.5RuO3 Perovskite

Chemistry of materials, 2021-01, Vol.33 (2), p.600-607

2021

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Electrostatic Interactions versus Second Order Jahn–Teller Distortion as the Source of Structural Diversity in Li3MO4 Compounds (M = Ru, Nb, Sb and Ta)

Chemistry of materials, 2018-01, Vol.30 (2), p.392-402

2018

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Atomic Structure of 2 nm Size Metallic Cobalt Prepared by Electrochemical Conversion: An in Situ Pair Distribution Function Study

Journal of physical chemistry. C, 2018-10, Vol.122 (42), p.23861-23866

2018

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Author Correction: Unified picture of anionic redox in Li/Na-ion batteries

Nature materials, 2019-12, Vol.18 (12), p.1384-1384

2019

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Alkali-Glass Behavior in Honeycomb-Type Layered Li3-xNaxNi2SbO6 Solid Solution

Inorganic chemistry, 2019-09, Vol.58 (17), p.11546-11552

2019

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Charge Transfer Band Gap as an Indicator of Hysteresis in Li-Disordered Rock Salt Cathodes for Li-Ion Batteries

Journal of the American Chemical Society, 2019-07, Vol.141 (29), p.11452-11464

2019

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A Fully Ordered Triplite, LiCuSO4F

Chemistry of materials, 2016-03, Vol.28 (6), p.1607-1610

2016

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Visualization of O-O peroxo-like dimers in high-capacity layered oxides for Li-ion batteries

Science (American Association for the Advancement of Science), 2015-12, Vol.350 (6267), p.1516-1521

2015

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A2VO(SO4)2 (A = Li, Na) as Electrodes for Li-Ion and Na-Ion Batteries

Chemistry of materials, 2016-09, Vol.28 (18), p.6637-6643

2016

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Strong Oxygen Participation in the Redox Governing the Structural and Electrochemical Properties of Na-Rich Layered Oxide Na2IrO3

Chemistry of materials, 2016-11, Vol.28 (22), p.8278-8288

2016

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Anionic Redox Activity in a Newly Zn‐Doped Sodium Layered Oxide P2‐Na2/3Mn1−yZnyO2 (0 < y < 0.23)

Advanced energy materials, 2018-11, Vol.8 (32), p.n/a

2018

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Electrochemical activity and high ionic conductivity of lithium copper pyroborate Li6CuB4O10

Physical chemistry chemical physics : PCCP, 2016, Vol.18 (22), p.14960-14969

2016

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The Structural Stability of P2-Layered Na-Based Electrodes during Anionic Redox

Joule, 2020-02, Vol.4 (2), p.420-434

2020

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Local Potential Functional Embedding Theory: A Self-Consistent Flavor of Density Functional Theory for Lattices without Density Functionals

Computation, 2022-03, Vol.10 (3), p.45

2022

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Unraveling the Structure of Iron(III) Oxalate Tetrahydrate and Its Reversible Li Insertion Capability

Chemistry of materials, 2015-03, Vol.27 (5), p.1631-1639

2015

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Requirements for reversible extra-capacity in Li-rich layered oxides for Li-ion batteries

Energy & environmental science, 2017, Vol.10 (1), p.266-274

2017

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A Versatile Unitary Transformation Framework for an Optimal Bath Construction in Density-Matrix Based Quantum Embedding Approaches

Computation, 2023-10, Vol.11 (10), p.203

2023

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Toward density functional theory on quantum computers?

SciPost physics, 2023-03, Vol.14 (3), p.055, Article 055

2023

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Householder-transformed density matrix functional embedding theory

Physical review. B, 2021-07, Vol.104 (3), p.1, Article 035121

2021

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Recursive relations and quantum eigensolver algorithms within modified Schrieffer-Wolff transformations for the Hubbard dimer

Physical review. B, 2023-04, Vol.107 (15), Article 155110

2023

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Synthesis and Electrochemical Activity of Some Na(Li)‐Rich Ruthenium Oxides with the Feasibility to Stabilize Ru6

Advanced energy materials, 2019-04, Vol.9 (15), p.n/a

2019

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Site-occupation Green's function embedding theory: A density functional approach to dynamical impurity solvers

Physical review. B, 2019-11, Vol.100 (19), Article 195104

2019

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Lattice density-functional theory of the attractive Hubbard model

Physical review. B, Condensed matter and materials physics, 2014-09, Vol.90 (12), Article 125128

2014

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Unified picture of anionic redox in Li/Na-ion batteries

Quantum embedding of multi-orbital fragments using the block-Householder transformation

Structure, Magnetism, and First-Principles Modeling of the Na0.5La0.5RuO3 Perovskite

Electrostatic Interactions versus Second Order Jahn–Teller Distortion as the Source of Structural Diversity in Li3MO4 Compounds (M = Ru, Nb, Sb and Ta)

Atomic Structure of 2 nm Size Metallic Cobalt Prepared by Electrochemical Conversion: An in Situ Pair Distribution Function Study

Author Correction: Unified picture of anionic redox in Li/Na-ion batteries

Alkali-Glass Behavior in Honeycomb-Type Layered Li3-xNaxNi2SbO6 Solid Solution

Charge Transfer Band Gap as an Indicator of Hysteresis in Li-Disordered Rock Salt Cathodes for Li-Ion Batteries

A Fully Ordered Triplite, LiCuSO4F

Visualization of O-O peroxo-like dimers in high-capacity layered oxides for Li-ion batteries

A2VO(SO4)2 (A = Li, Na) as Electrodes for Li-Ion and Na-Ion Batteries

Strong Oxygen Participation in the Redox Governing the Structural and Electrochemical Properties of Na-Rich Layered Oxide Na2IrO3

Anionic Redox Activity in a Newly Zn‐Doped Sodium Layered Oxide P2‐Na2/3Mn1−yZnyO2 (0 < y < 0.23)

Electrochemical activity and high ionic conductivity of lithium copper pyroborate Li6CuB4O10

The Structural Stability of P2-Layered Na-Based Electrodes during Anionic Redox

Local Potential Functional Embedding Theory: A Self-Consistent Flavor of Density Functional Theory for Lattices without Density Functionals

Unraveling the Structure of Iron(III) Oxalate Tetrahydrate and Its Reversible Li Insertion Capability

Requirements for reversible extra-capacity in Li-rich layered oxides for Li-ion batteries

A Versatile Unitary Transformation Framework for an Optimal Bath Construction in Density-Matrix Based Quantum Embedding Approaches

Toward density functional theory on quantum computers?

Householder-transformed density matrix functional embedding theory

Recursive relations and quantum eigensolver algorithms within modified Schrieffer-Wolff transformations for the Hubbard dimer

Synthesis and Electrochemical Activity of Some Na(Li)‐Rich Ruthenium Oxides with the Feasibility to Stabilize Ru6

Site-occupation Green's function embedding theory: A density functional approach to dynamical impurity solvers

Lattice density-functional theory of the attractive Hubbard model

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