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First-principles calculations on structure and properties of amorphous Li5P4O8N3 (LiPON)

Journal of power sources, 2016-11, Vol.331, p.382-390

2016

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And Yet It Moves: LiNiO2, a Dynamic Jahn–Teller System

Chemistry of materials, 2020-12, Vol.32 (23), p.10096-10103

2020

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Planar Gliding and Vacancy Condensation: The Role of Dislocations in the Chemomechanical Degradation of Layered Transition-Metal Oxides

Chemistry of materials, 2023-01, Vol.35 (2), p.584-594

2023

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Local Structural Investigations, Defect Formation, and Ionic Conductivity of the Lithium Ionic Conductor Li4P2S6

Chemistry of materials, 2016-12, Vol.28 (23), p.8764-8773

2016

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Interfacial instability of amorphous LiPON against lithium: A combined Density Functional Theory and spectroscopic study

Journal of power sources, 2017-06, Vol.354, p.124-133

2017

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Defect thermodynamics and interfacial instability of crystalline Li4P2S6

Solid state ionics, 2018-06, Vol.319, p.53-60

2018

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Concentration of vacancies at metal-oxide surfaces: case study of MgO(100)

Physical review letters, 2013-07, Vol.111 (4), p.045502-045502, Article 045502

2013

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Atomistic understanding of the LiNiO2–NiO2 phase diagram from experimentally guided lattice models

Journal of materials chemistry. A, Materials for energy and sustainability, 2021-07, Vol.9 (26), p.14928-14940

2021

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From LiNiO2 to Li2NiO3: Synthesis, Structures and Electrochemical Mechanisms in Li-Rich Nickel Oxides

Chemistry of materials, 2020-11, Vol.32 (21), p.9211-9227

2020

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Off-Stoichiometry, Vacancy Trapping, and Pseudo-irreversible First-Cycle Capacity in LiNiO2

Chemistry of materials, 2024-01, Vol.36 (1), p.492-500

2024

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Interaction of CO with Electron-Rich Defects on MgO(100)

Journal of physical chemistry. C, 2013-04, Vol.117 (16), p.8365-8373

2013

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Diffusion mechanism in the superionic conductor Li4PS4I studied by first-principles calculations

Solid state ionics, 2018-06, Vol.319, p.83-91

2018

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Decoupling Substitution Effects from Point Defects in Layered Ni‐Rich Oxide Cathode Materials for Lithium‐Ion Batteries

Advanced functional materials, 2024-06

2024

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A DFT study of PtAu bimetallic clusters adsorbed on MgO/Ag(100) ultrathin films

Physical chemistry chemical physics : PCCP, 2010-01, Vol.12 (24), p.6352-6356

2010

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Adsorption of Late Transition Metal Atoms on MgO/Mo(100) and MgO/Ag(100) Ultrathin Films: A Comparative DFT Study

Journal of physical chemistry. C, 2009-09, Vol.113 (38), p.16694-16701

2009

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Resilient Women and the Resiliency of Science

Chemistry of materials, 2021-09, Vol.33 (17), p.6585-6588

2021

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Fault-Tolerant Quantum Simulation of Materials Using Bloch Orbitals

PRX quantum, 2023-10, Vol.4 (4), p.040303, Article 040303

2023

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CO Adsorption on One-, Two-, and Three-Dimensional Au Clusters Supported on MgO/Ag(001) Ultrathin Films

Journal of physical chemistry. C, 2009-06, Vol.113 (23), p.10256-10263

2009

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Charging and stabilization of Pd atoms and clusters on an electron-rich MgO surface

Surface science, 2008-08, Vol.602 (16), p.2801-2807

2008

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Conjugation of LasR Quorum-Sensing Inhibitors with Ciprofloxacin Decreases the Antibiotic Tolerance of P. aeruginosa Clinical Strains

Journal of chemistry, 2019-01, Vol.2019, p.1-13

2019

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Towards biomimetic models of the reduced [FeFe]-hydrogenase that preserve the key structural features of the enzyme active site; a DFT investigation

International journal of hydrogen energy, 2014-10, Vol.39 (32), p.18565-18573

2014

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High-Pressure Synthesis of Novel Boron Oxynitride B6N4O3 with Sphalerite Type Structure

Chemistry of materials, 2015-09, Vol.27 (17), p.5907-5914

2015

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Structure and ESR properties of self-trapped holes in pure silica from first-principles density functional calculations

Physical review. B, Condensed matter and materials physics, 2007-08, Vol.76 (7), Article 075121

2007

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Observable consequences of formation of Au anions from deposition of Au atoms on ultrathin oxide films

The Journal of chemical physics, 2007-10, Vol.127 (14), p.144713-144713

2007

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A Route toward the Generation of Thermally Stable Au Cluster Anions Supported on the MgO Surface

Journal of the American Chemical Society, 2008-07, Vol.130 (27), p.8690-8695

2008

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First-principles calculations on structure and properties of amorphous Li5P4O8N3 (LiPON)

And Yet It Moves: LiNiO2, a Dynamic Jahn–Teller System

Planar Gliding and Vacancy Condensation: The Role of Dislocations in the Chemomechanical Degradation of Layered Transition-Metal Oxides

Local Structural Investigations, Defect Formation, and Ionic Conductivity of the Lithium Ionic Conductor Li4P2S6

Interfacial instability of amorphous LiPON against lithium: A combined Density Functional Theory and spectroscopic study

Defect thermodynamics and interfacial instability of crystalline Li4P2S6

Concentration of vacancies at metal-oxide surfaces: case study of MgO(100)

Atomistic understanding of the LiNiO2–NiO2 phase diagram from experimentally guided lattice models

From LiNiO2 to Li2NiO3: Synthesis, Structures and Electrochemical Mechanisms in Li-Rich Nickel Oxides

Off-Stoichiometry, Vacancy Trapping, and Pseudo-irreversible First-Cycle Capacity in LiNiO2

Interaction of CO with Electron-Rich Defects on MgO(100)

Diffusion mechanism in the superionic conductor Li4PS4I studied by first-principles calculations

Decoupling Substitution Effects from Point Defects in Layered Ni‐Rich Oxide Cathode Materials for Lithium‐Ion Batteries

A DFT study of PtAu bimetallic clusters adsorbed on MgO/Ag(100) ultrathin films

Adsorption of Late Transition Metal Atoms on MgO/Mo(100) and MgO/Ag(100) Ultrathin Films: A Comparative DFT Study

Resilient Women and the Resiliency of Science

Fault-Tolerant Quantum Simulation of Materials Using Bloch Orbitals

CO Adsorption on One-, Two-, and Three-Dimensional Au Clusters Supported on MgO/Ag(001) Ultrathin Films

Charging and stabilization of Pd atoms and clusters on an electron-rich MgO surface

Conjugation of LasR Quorum-Sensing Inhibitors with Ciprofloxacin Decreases the Antibiotic Tolerance of P. aeruginosa Clinical Strains

Towards biomimetic models of the reduced [FeFe]-hydrogenase that preserve the key structural features of the enzyme active site; a DFT investigation

High-Pressure Synthesis of Novel Boron Oxynitride B6N4O3 with Sphalerite Type Structure

Structure and ESR properties of self-trapped holes in pure silica from first-principles density functional calculations

Observable consequences of formation of Au anions from deposition of Au atoms on ultrathin oxide films

A Route toward the Generation of Thermally Stable Au Cluster Anions Supported on the MgO Surface

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