Shyue Ping Ong

发表

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

Anubhav Jain, Dan Gunter, Kristin A. Persson, 2015 .

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

Lavanya Ramakrishnan, Anubhav Jain, Dan Gunter, 2012, 2012 SC Companion: High Performance Computing, Networking Storage and Analysis.

Design and Optimization of Novel Alkali Superionic Conductors

Shyue Ping Ong, Zhuoying Zhu, Iek-Heng Chu, 2017 .

Novel Sodium-Rich Anti-Perovskites Via Conventional Sintering and Spark Plasma Sintering

Shyue Ping Ong, Ying Shirley Meng, Han Nguyen, 2016 .

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

Wei Chen, Xiaohui Qu, Anubhav Jain, 2015, Concurr. Comput. Pract. Exp..

Harnessing the Materials Project for machine-learning and accelerated discovery

Anubhav Jain, Kristin A. Persson, Shyue Ping Ong, 2018, MRS Bulletin.

Bug fix for precision loss

Shyue Ping Ong, Will Richards, 2014 .

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis

Anubhav Jain, Dan Gunter, Kristin A. Persson, 2012 .

Is it possible to design safe, highvoltage cathodes? An investigation with high-throughput computing

A. Jain, Shyue Ping Ong, Gerbrand Ceder, 2012 .

Bug fix for XRD calculator and misc improvements.

Xiaohui Qu, Miao Liu, Anubhav Jain, 2014 .

custodian: Pymatgen 3 compatibility

Anubhav Jain, Shyue Ping Ong, Geoffroy Hautier, 2014 .

FireWorks v0.84

Dan Gunter, Shyue Ping Ong, Anubhav Jain, 2014 .

Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening.

Lei Cheng, Anubhav Jain, Shyue Ping Ong, 2015, The journal of physical chemistry letters.

Recharging lithium battery research with first-principles methods

Anubhav Jain, Shyue Ping Ong, Gerbrand Ceder, 2011 .

Minor update for precision

Shyue Ping Ong, Will Richards, 2014 .

Major new release with Materials API2 support

Anubhav Jain, Dan Gunter, Shyue Ping Ong, 2014 .

(Invited) Computational Design of Electrolytes for Lithium-Ion Batteries

Lei Cheng, Xiaohui Qu, Anubhav Jain, 2015 .

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

Matthew Horton, Zi-Kui Liu, Anubhav Jain, 2017 .

A Combined First-Principles and Experimental Investigation of the Li7P3S11 Superionic Conductor

Shyue Ping Ong, Iek-Heng Chu, Shirley Meng, 2016 .

Materialsvirtuallab/Pymatgen-Diffusion: Update To V2018.1.4

Shyue Ping Ong, Hanmei Tang, Iek-Heng Chu, 2018 .

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

Anubhav Jain, Shyue Ping Ong, Geoffroy Hautier, 2012, Journal of Materials Science.

The Carbonophosphates: a New Family of Cathode Materials Identified Computationally

A. Jain, Shyue Ping Ong, Gerbrand Ceder, 2012 .

Minor update with get_cpu method.

Shyue Ping Ong, gmatteo, 2014 .

Modeling of Interfaces

Shyue Ping Ong, 2016 .

High-throughput ab initio computations for materials discovery and the Materials project Database

Kristin A. Persson, Shyue Ping Ong, Gerbrand Ceder, 2012 .

The Materials Project: Accelerating Materials Design Through Theory-Driven Data and Tools

Patrick Huck, Anubhav Jain, Kristin A. Persson, 2020, Handbook of Materials Modeling.

Research data supporting "Large scale computational screening and experimental discovery of novel materials for high temperature CO2 capture"

Wen Liu, Anubhav Jain, Kristin A. Persson, 2016 .

Issues with High-throughput First Principles Exploration of Large Chemical Spaces

Shyue Ping Ong, Gerbrand Ceder, Geoffroy Hautier, 2012 .

A framework for quantifying uncertainty in DFT energy corrections

Anubhav Jain, Shyue Ping Ong, Shyam Dwaraknath, 2021, Scientific Reports.

Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughput ab Initio Calculations

Anubhav Jain, Shyue Ping Ong, Gerbrand Ceder, 2011 .

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

Xin Li, Lei Liu, Shyue Ping Ong, 2014, Nature materials.

Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds

Shyue Ping Ong, Gerbrand Ceder, Vincent Chevrier, 2010 .

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

Shyue Ping Ong, Zhuoying Zhu, Iek-Heng Chu, 2015 .

A high-throughput infrastructure for density functional theory calculations

Anubhav Jain, Tim Mueller, Shyue Ping Ong, 2011 .

Aqueous Stability of Alkali Superionic Conductors from First-Principles Calculations

Shyue Ping Ong, Balachandran Radhakrishnan, S. Ong, 2016, Front. Energy Res..

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

Anubhav Jain, Shyue Ping Ong, Gerbrand Ceder, 2012 .

An electrostatic spectral neighbor analysis potential for lithium nitride

Shyue Ping Ong, Zhi Deng, Z. Deng, 2019, npj Computational Materials.

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

Shyue Ping Ong, Gerbrand Ceder, Yifei Mo, 2014 .

Accurate Force Field for Molybdenum by Machine Learning Large Materials Data

Shyue Ping Ong, Hanmei Tang, Iek-Heng Chu, 2017, 1706.09122.

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

Lei Wang, Shyue Ping Ong, Gerbrand Ceder, 2008 .

Formation enthalpies by mixing GGA and GGA + U calculations

Anubhav Jain, Kristin A. Persson, Shyue Ping Ong, 2011 .

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

Shyue Ping Ong, Gerbrand Ceder, Hyo Sug Lee, 2013 .

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

Shyue Ping Ong, Gerbrand Ceder, Yifei Mo, 2014 .

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

Shyue Ping Ong, Gerbrand Ceder, Yifei Mo, 2011, Physical Review B.

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

Shyue Ping Ong, Gerbrand Ceder, Nicola Marzari, 2011 .

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

Shyue Ping Ong, Gerbrand Ceder, Hyo Sug Lee, 2013 .

Quantum-accurate spectral neighbor analysis potential models for Ni-Mo binary alloys and fcc metals

Jian Luo, Shyue Ping Ong, Zhi Deng, 2018, Physical Review B.

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

Anubhav Jain, Shyue Ping Ong, Gerbrand Ceder, 2010 .

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

Ying Shirley Meng, Shyue Ping Ong, Iek-Heng Chu, 2016, ACS applied materials & interfaces.

Low hole polaron migration barrier in lithium peroxide

Shyue Ping Ong, Gerbrand Ceder, Yifei Mo, 2012 .

First Principles Study of the Li10GeP2S12 Lithium Super Ionic Conductor Material

Shyue Ping Ong, Gerbrand Ceder, Yifei Mo, 2012 .

Deep neural networks for accurate predictions of crystal stability

Shyue Ping Ong, Iek-Heng Chu, Weike Ye, 2017, Nature Communications.

Nanoscale stabilization of sodium oxides: implications for Na-O2 batteries.

Shyue Ping Ong, Gerbrand Ceder, Yifei Mo, 2014, Nano letters.

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

Shyue Ping Ong, Zhuoying Zhu, Iek-Heng Chu, 2017 .

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

Shyue Ping Ong, Zhuoying Zhu, Iek-Heng Chu, 2017 .

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

Anubhav Jain, Shyue Ping Ong, Gerbrand Ceder, 2015, Physical chemistry chemical physics : PCCP.

A Facile Mechanism for Recharging Li2O2 in Li–O2 Batteries

Shyue Ping Ong, Gerbrand Ceder, Yifei Mo, 2013 .

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

Anubhav Jain, Shyue Ping Ong, Gerbrand Ceder, 2011 .

Comparison of Small Polaron Migration and Phase Separation in Olivine LiMnPO₄ and LiFePO₄ using Hybrid Density Functional Theory

Shyue Ping Ong, Gerbrand Ceder, Vincent Chevrier, 2011 .

Surface energies of elemental crystals

Kristin A. Persson, Shyue Ping Ong, Wenhao Sun, 2016, Scientific Data.

Design and synthesis of the superionic conductor Na10SnP2S12

Shyue Ping Ong, Gerbrand Ceder, Yan Wang, 2016, Nature Communications.

First-principles study of iron oxyfluorides and lithiation of FeOF

Shyue Ping Ong, Gerbrand Ceder, Geoffroy Hautier, 2013 .

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

Shyue Ping Ong, Zhi Deng, Balachandran Radhakrishnan, 2015 .

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

Anubhav Jain, Shyue Ping Ong, Gerbrand Ceder, 2011 .

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

Shyue Ping Ong, Zhi Deng, Yifei Mo, 2016 .

Designing Multielectron Lithium-Ion Phosphate Cathodes by Mixing Transition Metals

Anubhav Jain, Tim Mueller, Shyue Ping Ong, 2013 .