List of works - Shyue Ping Ong

A Universal Machine Learning Model for Elemental Grain Boundary Energies

scientific article published in 2022

A comparison of destabilization mechanisms of the layered NaxMO2 and LixMO2 compounds upon alkali de-intercalation

scientific article published on 17 October 2012

A disordered rock salt anode for fast-charging lithium-ion batteries

scientific article published on 02 September 2020

A high-throughput infrastructure for density functional theory calculations

Ab Initio Molecular Dynamics Studies of Fast Ion Conductors

article

Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening

scientific article

Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability

scholarly article in Physical Review B, vol. 85 no. 15, April 2012

Accurate force field for molybdenum by machine learning large materials data

scholarly article by Chi Chen et al published 15 September 2017 in Physical Review Materials

An integrated first principles and experimental investigation of the relationship between structural rigidity and quantum efficiency in phosphors for solid state lighting

Aqueous Stability of Alkali Superionic Conductors from First-Principles Calculations

article published in 2016

Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows

scholarly article by Kiran Mathew et al published November 2017 in Computational Materials Science

Chlorine-Doped Perovskite Oxide: A Platinum-Free Cathode for Dye-Sensitized Solar Cells

scientific article published on 18 September 2019

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

article

Community Accessible Datastore of High-Throughput Calculations: Experiences from the Materials Project

Comparison of small polaron migration and phase separation in olivine LiMnPO4and LiFePO4using hybrid density functional theory

scholarly article in Physical Review B, vol. 83 no. 7, February 2011

Comparison of the polymorphs of VOPO4 as multi-electron cathodes for rechargeable alkali-ion batteries

Computational studies of solid-state alkali conduction in rechargeable alkali-ion batteries

Computational study of metallic dopant segregation and embrittlement at molybdenum grain boundaries

scholarly article by Richard Tran et al published September 2016 in Acta Materialia

Correction to Insights into the Performance Limits of the Li7P3S11 Superionic Conductor: A Combined First-Principles and Experimental Study.

scientific article published on 19 March 2018

Data-Driven Discovery of Full-Visible-Spectrum Phosphor

scientific article published in 2019

Data-Driven First-Principles Methods for the Study and Design of Alkali Superionic Conductors

Deep neural networks for accurate predictions of crystal stability

scientific article published in Nature Communications

Design and synthesis of the superionic conductor Na10SnP2S12.

scientific article published on 17 March 2016

Design principles for solid-state lithium superionic conductors

scientific article

Designing Multielectron Lithium-Ion Phosphate Cathodes by Mixing Transition Metals

Direct Observation of Halide Migration and its Effect on the Photoluminescence of Methylammonium Lead Bromide Perovskite Single Crystals.

scientific article published on 29 September 2017

Direct visualization of the Jahn-Teller effect coupled to Na ordering in Na5/8MnO2.

scientific article published on 18 May 2014

Divalent-doped Na 3 Zr 2 Si 2 PO 12 natrium superionic conductor: Improving the ionic conductivity via simultaneously optimizing the phase and chemistry of the primary and secondary phases

Effect of Rb and Ta Doping on the Ionic Conductivity and Stability of the Garnet Li7+2x–y(La3–xRbx)(Zr2–yTay)O12 (0 ≤ x ≤ 0.375, 0 ≤ y ≤ 1) Superionic Conductor: A First Principles Investigation

article

Effects of Transition-Metal Mixing on Na Ordering and Kinetics in Layered P2 Oxides

Elastic Properties of Alkali Superionic Conductor Electrolytes from First Principles Calculations

article by Zhi Deng et al published 5 November 2015 in Journal of the Electrochemical Society

Electrochemical Windows of Room-Temperature Ionic Liquids from Molecular Dynamics and Density Functional Theory Calculations

article

Electronic Structure Descriptor for the Discovery of Narrow-Band Red-Emitting Phosphors

Elucidating Structure–Composition–Property Relationships of the β-SiAlON:Eu2+ Phosphor

article

Elucidating the Limit of Li Insertion into the Spinel Li4Ti5O12

scientific article published on 24 May 2019

Experimental and Computational Evaluation of a Sodium-Rich Anti-Perovskite for Solid State Electrolytes

Exploring Frontiers in Research and Teaching: NanoEngineering and Chemical Engineering at UC San Diego

scientific article published on 31 July 2020

FireWorks: a dynamic workflow system designed for high-throughput applications

First Principles Study of the Li10GeP2S12 Lithium Super Ionic Conductor Material

scholarly article by Yifei Mo et al published 21 December 2011 in Chemistry of Materials

First-Order Interfacial Transformations with a Critical Point: Breaking the Symmetry at a Symmetric Tilt Grain Boundary.

scientific article published in February 2018

First-principles study of iron oxyfluorides and lithiation of FeOF

article

First-principles study of the oxygen evolution reaction of lithium peroxide in the lithium-air battery

scholarly article by Yifei Mo et al published 21 November 2011 in Physical Review B

Formation enthalpies by mixing GGA and GGA+Ucalculations

scholarly article in Physical Review B, vol. 84 no. 4, July 2011

From the computer to the laboratory: materials discovery and design using first-principles calculations

article by Geoffroy Hautier et al published 10 May 2012 in Journal of Materials Science

Insights into Diffusion Mechanisms in P2 Layered Oxide Materials by First-Principles Calculations

article by Yifei Mo et al published 10 September 2014 in Chemistry of Materials

Insights into the Performance Limits of the Li7P3S11 Superionic Conductor: A Combined First-Principles and Experimental Study.

scientific article

Investigation of the Effect of Functional Group Substitutions on the Gas-Phase Electron Affinities and Ionization Energies of Room-Temperature Ionic Liquids Ions using Density Functional Theory

Large scale computational screening and experimental discovery of novel materials for high temperature CO2 capture

article by Matthew T. Dunstan et al published 2016 in Energy and Environmental Science

Li3Y(PS4)2 and Li5PS4Cl2: New Lithium Superionic Conductors Predicted from Silver Thiophosphates using Efficiently Tiered Ab Initio Molecular Dynamics Simulations

Li−Fe−P−O2 Phase Diagram from First Principles Calculations

article by Shyue Ping Ong et al published 7 February 2008 in Chemistry of Materials

Low hole polaron migration barrier in lithium peroxide

scholarly article in Physical Review B, vol. 85 no. 8, February 2012

Magnetism and Faraday Rotation in Oxygen-Deficient Polycrystalline and Single-Crystal Iron-Substituted Strontium Titanate

Mining Unexplored Chemistries for Phosphors for High-Color-Quality White-Light-Emitting Diodes

article by Zhenbin Wang et al published May 2018 in Joule

Molybdenum Substituted Vanadyl Phosphate ε-VOPO4 with Enhanced Two-Electron Transfer Reversibility and Kinetics for Lithium-Ion Batteries

Nanoscale Stabilization of Sodium Oxides: Implications for Na–O2 Batteries

scientific article published on 14 January 2014

New Insights into the Interphase between the Na Metal Anode and Sulfide Solid-State Electrolytes: A Joint Experimental and Computational Study.

scientific article published on 12 March 2018

New opportunities for materials informatics: Resources and data mining techniques for uncovering hidden relationships

article by Anubhav Jain et al published April 2016 in Journal of Materials Research

Novel mixed polyanions lithium-ion battery cathode materials predicted by high-throughput ab initio computations

Performance and Cost Assessment of Machine Learning Interatomic Potentials

scientific article published on 22 January 2020

Phase stability, electrochemical stability and ionic conductivity of the Li10±1MP2X12(M = Ge, Si, Sn, Al or P, and X = O, S or Se) family of superionic conductors

article

Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughputab InitioCalculations

article

Predicting the volumes of crystals

Probing Solid–Solid Interfacial Reactions in All-Solid-State Sodium-Ion Batteries with First-Principles Calculations

Rational Composition Optimization of the Lithium-Rich Li3OCl1–xBrx Anti-Perovskite Superionic Conductors

article

Recent advances and applications of deep learning methods in materials science

scientific article published in 2022

Rechargeable Alkali-Ion Battery Materials: Theory and Computation

scientific article published on 05 February 2020

Relating voltage and thermal safety in Li-ion battery cathodes: a high-throughput computational study

scientific article published on February 2015

Revealing Nanoscale Solid-Solid Interfacial Phenomena for Long-Life and High-Energy All-Solid-State Batteries

scientific article published on 06 November 2019

Role of Na+ Interstitials and Dopants in Enhancing the Na+ Conductivity of the Cubic Na3PS4 Superionic Conductor

Role of Zr in strengthening MoSi2 from density functional theory calculations

Room-Temperature All-solid-state Rechargeable Sodium-ion Batteries with a Cl-doped Na3PS4 Superionic Conductor

scientific article published on 20 September 2016

Surface energies of elemental crystals

scientific article published on 13 September 2016

The Electrolyte Genome project: A big data approach in battery materials discovery

article by Xiaohui Qu et al published June 2015 in Computational Materials Science

The Materials Application Programming Interface (API): A simple, flexible and efficient API for materials data based on REpresentational State Transfer (REST) principles

article by Shyue Ping Ong et al published February 2015 in Computational Materials Science

The thermodynamic scale of inorganic crystalline metastability

scientific article

Thermal Stability and Reactivity of Cathode Materials for Li-Ion Batteries

scientific article

Thermal stabilities of delithiated olivine MPO4 (M=Fe, Mn) cathodes investigated using first principles calculations

article by Shyue Ping Ong et al published March 2010 in Electrochemistry Communications

Thermodynamics, Kinetics and Structural Evolution of ε-LiVOPO4 over Multiple Lithium Intercalation

Uniform second Li ion intercalation in solid state ϵ-LiVOPO4

Vacancy Ordering inO3-Type Layered Metal Oxide Sodium-Ion Battery Cathodes

article

Voltage, stability and diffusion barrier differences between sodium-ion and lithium-ion intercalation materials

scholarly article by Shyue Ping Ong et al published 2011 in Energy and Environmental Science

List of works by Shyue Ping Ong

A Universal Machine Learning Model for Elemental Grain Boundary Energies

A comparison of destabilization mechanisms of the layered NaxMO2 and LixMO2 compounds upon alkali de-intercalation

A disordered rock salt anode for fast-charging lithium-ion batteries

A high-throughput infrastructure for density functional theory calculations

Ab Initio Molecular Dynamics Studies of Fast Ion Conductors

Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening

Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability

Accurate force field for molybdenum by machine learning large materials data

An integrated first principles and experimental investigation of the relationship between structural rigidity and quantum efficiency in phosphors for solid state lighting

Aqueous Stability of Alkali Superionic Conductors from First-Principles Calculations

Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows

Chlorine-Doped Perovskite Oxide: A Platinum-Free Cathode for Dye-Sensitized Solar Cells

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

Community Accessible Datastore of High-Throughput Calculations: Experiences from the Materials Project

Comparison of small polaron migration and phase separation in olivine LiMnPO4and LiFePO4using hybrid density functional theory

Comparison of the polymorphs of VOPO4 as multi-electron cathodes for rechargeable alkali-ion batteries

Computational studies of solid-state alkali conduction in rechargeable alkali-ion batteries

Computational study of metallic dopant segregation and embrittlement at molybdenum grain boundaries

Correction to Insights into the Performance Limits of the Li7P3S11 Superionic Conductor: A Combined First-Principles and Experimental Study.

Data-Driven Discovery of Full-Visible-Spectrum Phosphor

Data-Driven First-Principles Methods for the Study and Design of Alkali Superionic Conductors

Deep neural networks for accurate predictions of crystal stability

Design and synthesis of the superionic conductor Na10SnP2S12.

Design principles for solid-state lithium superionic conductors

Designing Multielectron Lithium-Ion Phosphate Cathodes by Mixing Transition Metals

Direct Observation of Halide Migration and its Effect on the Photoluminescence of Methylammonium Lead Bromide Perovskite Single Crystals.

Direct visualization of the Jahn-Teller effect coupled to Na ordering in Na5/8MnO2.

Divalent-doped Na 3 Zr 2 Si 2 PO 12 natrium superionic conductor: Improving the ionic conductivity via simultaneously optimizing the phase and chemistry of the primary and secondary phases

Effect of Rb and Ta Doping on the Ionic Conductivity and Stability of the Garnet Li7+2x–y(La3–xRbx)(Zr2–yTay)O12 (0 ≤ x ≤ 0.375, 0 ≤ y ≤ 1) Superionic Conductor: A First Principles Investigation

Effects of Transition-Metal Mixing on Na Ordering and Kinetics in Layered P2 Oxides

Elastic Properties of Alkali Superionic Conductor Electrolytes from First Principles Calculations

Electrochemical Windows of Room-Temperature Ionic Liquids from Molecular Dynamics and Density Functional Theory Calculations

Electronic Structure Descriptor for the Discovery of Narrow-Band Red-Emitting Phosphors

Elucidating Structure–Composition–Property Relationships of the β-SiAlON:Eu2+ Phosphor

Elucidating the Limit of Li Insertion into the Spinel Li4Ti5O12

Experimental and Computational Evaluation of a Sodium-Rich Anti-Perovskite for Solid State Electrolytes

Exploring Frontiers in Research and Teaching: NanoEngineering and Chemical Engineering at UC San Diego

FireWorks: a dynamic workflow system designed for high-throughput applications

First Principles Study of the Li10GeP2S12 Lithium Super Ionic Conductor Material

First-Order Interfacial Transformations with a Critical Point: Breaking the Symmetry at a Symmetric Tilt Grain Boundary.

First-principles study of iron oxyfluorides and lithiation of FeOF

First-principles study of the oxygen evolution reaction of lithium peroxide in the lithium-air battery

Formation enthalpies by mixing GGA and GGA+Ucalculations

From the computer to the laboratory: materials discovery and design using first-principles calculations

Insights into Diffusion Mechanisms in P2 Layered Oxide Materials by First-Principles Calculations

Insights into the Performance Limits of the Li7P3S11 Superionic Conductor: A Combined First-Principles and Experimental Study.

Investigation of the Effect of Functional Group Substitutions on the Gas-Phase Electron Affinities and Ionization Energies of Room-Temperature Ionic Liquids Ions using Density Functional Theory

Large scale computational screening and experimental discovery of novel materials for high temperature CO2 capture

Li3Y(PS4)2 and Li5PS4Cl2: New Lithium Superionic Conductors Predicted from Silver Thiophosphates using Efficiently Tiered Ab Initio Molecular Dynamics Simulations

Li−Fe−P−O2 Phase Diagram from First Principles Calculations

Low hole polaron migration barrier in lithium peroxide

Magnetism and Faraday Rotation in Oxygen-Deficient Polycrystalline and Single-Crystal Iron-Substituted Strontium Titanate

Mining Unexplored Chemistries for Phosphors for High-Color-Quality White-Light-Emitting Diodes

Molybdenum Substituted Vanadyl Phosphate ε-VOPO4 with Enhanced Two-Electron Transfer Reversibility and Kinetics for Lithium-Ion Batteries

Nanoscale Stabilization of Sodium Oxides: Implications for Na–O2 Batteries

New Insights into the Interphase between the Na Metal Anode and Sulfide Solid-State Electrolytes: A Joint Experimental and Computational Study.

New opportunities for materials informatics: Resources and data mining techniques for uncovering hidden relationships

Novel mixed polyanions lithium-ion battery cathode materials predicted by high-throughput ab initio computations

Performance and Cost Assessment of Machine Learning Interatomic Potentials

Phase stability, electrochemical stability and ionic conductivity of the Li10±1MP2X12(M = Ge, Si, Sn, Al or P, and X = O, S or Se) family of superionic conductors

Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughputab InitioCalculations

Predicting the volumes of crystals

Probing Solid–Solid Interfacial Reactions in All-Solid-State Sodium-Ion Batteries with First-Principles Calculations

Rational Composition Optimization of the Lithium-Rich Li3OCl1–xBrx Anti-Perovskite Superionic Conductors

Recent advances and applications of deep learning methods in materials science

Rechargeable Alkali-Ion Battery Materials: Theory and Computation

Relating voltage and thermal safety in Li-ion battery cathodes: a high-throughput computational study

Revealing Nanoscale Solid-Solid Interfacial Phenomena for Long-Life and High-Energy All-Solid-State Batteries

Role of Na+ Interstitials and Dopants in Enhancing the Na+ Conductivity of the Cubic Na3PS4 Superionic Conductor

Role of Zr in strengthening MoSi2 from density functional theory calculations

Room-Temperature All-solid-state Rechargeable Sodium-ion Batteries with a Cl-doped Na3PS4 Superionic Conductor

Surface energies of elemental crystals

The Electrolyte Genome project: A big data approach in battery materials discovery

The Materials Application Programming Interface (API): A simple, flexible and efficient API for materials data based on REpresentational State Transfer (REST) principles

The thermodynamic scale of inorganic crystalline metastability

Thermal Stability and Reactivity of Cathode Materials for Li-Ion Batteries

Thermal stabilities of delithiated olivine MPO4 (M=Fe, Mn) cathodes investigated using first principles calculations

Thermodynamics, Kinetics and Structural Evolution of ε-LiVOPO4 over Multiple Lithium Intercalation

Uniform second Li ion intercalation in solid state ϵ-LiVOPO4