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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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Reaction and Space Charge Layer Formation at the LiCoO2–LiPON Interface: Insights on Defect Formation and Ion Energy Level Alignment by a Combined Surface Science–Simulation Approach

Chemistry of materials, 2017-09, Vol.29 (18), p.7675-7685

2017

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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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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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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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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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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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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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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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Formation of Cationic Gold Clusters on the MgO Surface from Au(CH3)2(acac) Organometallic Precursors: A Theoretical Analysis

Journal of physical chemistry. C, 2007-04, Vol.111 (13), p.5154-5161

2007

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

Reaction and Space Charge Layer Formation at the LiCoO2–LiPON Interface: Insights on Defect Formation and Ion Energy Level Alignment by a Combined Surface Science–Simulation Approach

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

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

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

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

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

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

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

Formation of Cationic Gold Clusters on the MgO Surface from Au(CH3)2(acac) Organometallic Precursors: A Theoretical Analysis

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