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1

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

Ong, Shyue Ping, Richards, William Davidson, Jain, Anubhav, Hautier, Geoffroy, Kocher, Michael, Cholia, Shreyas, Gunter, Dan, Chevrier, Vincent L., Persson, Kristin A., Ceder, Gerbrand

Journal:

Computational Materials Science

Year:

2013

Language:

english

File:

PDF, 1.23 MB

english, 2013

2

Water Contributes to Higher Energy Density and Cycling Stability of Prussian Blue Analogue Cathodes for Aqueous Sodium-Ion Batteries

Guo, Xingyu, Wang, Zhenbin, Deng, Zhi, Li, Xiangguo, Wang, Bo, Chen, Xi, Ong, Shyue Ping

Journal:

Chemistry of Materials

Year:

2019

Language:

english

File:

PDF, 856 KB

english, 2019

3

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

Ong, Shyue Ping, Chevrier, Vincent L., Hautier, Geoffroy, Jain, Anubhav, Moore, Charles, Kim, Sangtae, Ma, Xiaohua, Ceder, Gerbrand

Journal:

Energy & Environmental Science

Year:

2011

Language:

english

File:

PDF, 324 KB

english, 2011

4

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

Hautier, Geoffroy, Jain, Anubhav, Chen, Hailong, Moore, Charles, Ong, Shyue Ping, Ceder, Gerbrand

Journal:

Journal of Materials Chemistry

Year:

2011

Language:

english

File:

PDF, 304 KB

english, 2011

5

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

Jain, Anubhav, Ong, Shyue Ping, Hautier, Geoffroy, Chen, Wei, Richards, William Davidson, Dacek, Stephen, Cholia, Shreyas, Gunter, Dan, Skinner, David, Ceder, Gerbrand, Persson, Kristin A.

Journal:

Year:

2013

Language:

english

File:

PDF, 1.66 MB

english, 2013

6

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

Ong, Shyue Ping, Cholia, Shreyas, Jain, Anubhav, Brafman, Miriam, Gunter, Dan, Ceder, Gerbrand, Persson, Kristin A.

Journal:

Computational Materials Science

Year:

2015

Language:

english

File:

PDF, 993 KB

english, 2015

7

A Facile Mechanism for Recharging Li 2 O 2 in Li–O 2 Batteries

Kang, ShinYoung, Mo, Yifei, Ong, Shyue Ping, Ceder, Gerbrand

Journal:

Chemistry of Materials

Year:

2013

Language:

english

File:

PDF, 469 KB

english, 2013

8

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

Ong, Shyue Ping, Andreussi, Oliviero, Wu, Yabi, Marzari, Nicola, Ceder, Gerbrand

Journal:

Chemistry of Materials

Year:

2011

Language:

english

File:

PDF, 2.13 MB

english, 2011

9

Nanoscale Stabilization of Sodium Oxides: Implications for Na–O 2 Batteries

Kang, ShinYoung, Mo, Yifei, Ong, Shyue Ping, Ceder, Gerbrand

Journal:

Year:

2014

Language:

english

File:

PDF, 819 KB

english, 2014

10

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

Chu, Iek-Heng, Kompella, Christopher S., Nguyen, Han, Zhu, Zhuoying, Hy, Sunny, Deng, Zhi, Meng, Ying Shirley, Ong, Shyue Ping

Journal:

Scientific Reports

Year:

2016

Language:

english

File:

PDF, 1.09 MB

english, 2016

11

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

Samiee, Mojtaba, Radhakrishnan, Balachandran, Rice, Zane, Deng, Zhi, Meng, Ying Shirley, Ong, Shyue Ping, Luo, Jian

Journal:

Journal of Power Sources

Year:

2017

Language:

english

File:

PDF, 1.24 MB

english, 2017

12

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

Goto, Taichi, Kim, Dong Hun, Sun, Xueyin, Onbasli, Mehmet C., Florez, Juan M., Ong, Shyue Ping, Vargas, Patricio, Ackland, Karl, Stamenov, Plamen, Aimon, Nicolas M., Inoue, Mitsuteru, Tuller, Harry L.

Journal:

Physical Review Applied

Year:

2017

Language:

english

File:

PDF, 4.31 MB

english, 2017

13

Comparison of the Polymorphs of VOPO4 as Multi-Electron Cathodes for Rechargeable Alkali-Ion Batteries

Lin, Yuh-Chieh, Hidalgo, Marc F. V., Chu, Iek-Heng, Chernova, Natasha, Whittingham, M Stanley, Ong, Shyue Ping

Journal:

Journal of Materials Chemistry A

Year:

2017

Language:

english

File:

PDF, 3.11 MB

english, 2017

14

Understanding the Electrochemical Properties of Naphthalene Diimide: Implication for Stable and High-Rate Lithium-Ion Battery Electrodes

Shi, Yang, Tang, Hanmei, Jiang, Shengli, Kayser, Laure V., Li, Mingqian, Liu, Fang, Ji, Fei, Lipomi, Darren J., Ong, Shyue Ping, Chen, Zheng

Journal:

Chemistry of Materials

Year:

2018

Language:

english

File:

PDF, 1.38 MB

english, 2018

15

Harnessing the Materials Project for machine-learning and accelerated discovery

Ye, Weike, Chen, Chi, Dwaraknath, Shyam, Jain, Anubhav, Ong, Shyue Ping, Persson, Kristin A.

Journal:

Year:

2018

Language:

english

File:

PDF, 1.90 MB

english, 2018

16

Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals

Chen, Chi, Ye, Weike, Zuo, Yunxing, Zheng, Chen, Ong, Shyue Ping

Journal:

Chemistry of Materials

Year:

2019

File:

PDF, 3.88 MB

2019

17

A Performance and Cost Assessment of Machine Learning Interatomic Potentials

Zuo, Yunxing, Chen, Chi, Li, Xiang-Guo, Deng, Zhi, Chen, Yiming, Behler, Jörg, Csányi, Gábor, Shapeev, Alexander V., Thompson, Aidan P., Wood, Mitchell A., Ong, Shyue Ping

Journal:

Journal of Physical Chemistry A

Year:

2020

File:

PDF, 4.09 MB

2020

18

A Critical Review of Machine Learning of Energy Materials

Chen, Chi, Zuo, Yunxing, Ye, Weike, Li, Xiangguo, Deng, Zhi, Ong, Shyue Ping

Journal:

Advanced Energy Materials

Year:

2020

Language:

english

File:

PDF, 4.71 MB

english, 2020

19

Design Principles for Aqueous Na-ion Battery Cathodes

Guo, Xingyu, Wang, Zhenbin, Deng, Zhi, Wang, Bo, Chen, Xi, Ong, Shyue Ping

Journal:

Chemistry of Materials

Year:

2020

File:

PDF, 10.20 MB

2020

20

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

Lipomi, Darren J., Fenning, David P., Ong, Shyue Ping, Shah, Nisarg J., Tao, Andrea R., Zhang, Liangfang

Journal:

Year:

2020

File:

PDF, 14.21 MB

2020

21

ChemInform Abstract: Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughput ab initio Calculations.

Geoffroy Hautier, Anubhav Jain, Shyue Ping Ong, Byoungwoo Kang, Charles Moore, Robert Doe, Gerbrand Ceder

Journal:

Year:

2011

File:

PDF, 18 KB

2011

22

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

Shyue Ping Ong, Anubhav Jain, Geoffroy Hautier, Byoungwoo Kang, Gerbrand Ceder

Journal:

Electrochemistry Communications

Year:

2010

Language:

english

File:

PDF, 276 KB

english, 2010

23

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

Shyue Ping Ong, Gerbrand Ceder

Journal:

Electrochimica Acta

Year:

2010

Language:

english

File:

PDF, 820 KB

english, 2010

24

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

Hautier, Geoffroy, Jain, Anubhav, Ong, Shyue Ping, Kang, Byoungwoo, Moore, Charles, Doe, Robert, Ceder, Gerbrand

Journal:

Chemistry of Materials

Year:

2011

Language:

english

File:

PDF, 3.57 MB

english, 2011

25

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

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

Journal:

Journal of Materials Science

Year:

2012

Language:

english

File:

PDF, 1.07 MB

english, 2012

26

A high-throughput infrastructure for density functional theory calculations

Anubhav Jain, Geoffroy Hautier, Charles J. Moore, Shyue Ping Ong, Christopher C. Fischer, Tim Mueller, Kristin A. Persson, Gerbrand Ceder

Journal:

Computational Materials Science

Year:

2011

Language:

english

File:

PDF, 1.26 MB

english, 2011

27

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

Kim, Sangtae, Ma, Xiaohua, Ong, Shyue Ping, Ceder, Gerbrand

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.11 MB

english, 2012

28

First Principles Study of the Li 10 GeP 2 S 12 Lithium Super Ionic Conductor Material

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

Journal:

Chemistry of Materials

Year:

2012

Language:

english

File:

PDF, 2.03 MB

english, 2012

29

First-principles study of iron oxyfluorides and lithiation of FeOF

Chevrier, Vincent L., Hautier, Geoffroy, Ong, Shyue Ping, Doe, Robert E., Ceder, Gerbrand

Journal:

Physical Review B

Year:

2013

Language:

english

File:

PDF, 1.40 MB

english, 2013

30

Designing Multielectron Lithium-Ion Phosphate Cathodes by Mixing Transition Metals

Hautier, Geoffroy, Jain, Anubhav, Mueller, Tim, Moore, Charles, Ong, Shyue Ping, Ceder, Gerbrand

Journal:

Chemistry of Materials

Year:

2013

Language:

english

File:

PDF, 447 KB

english, 2013

31

Li−Fe−P−O 2 Phase Diagram from First Principles Calculations

Ping Ong, Shyue, Wang, Lei, Kang, Byoungwoo, Ceder, Gerbrand

Journal:

Chemistry of Materials

Year:

2008

Language:

english

File:

PDF, 1.40 MB

english, 2008

32

Effect of Rb and Ta Doping on the Ionic Conductivity and Stability of the Garnet Li 7+2 x – y (La 3– x Rb x )(Zr 2– y Ta y )O 12 (0 ≤ x ≤ 0.375, 0 ≤ y ≤ 1) Superionic Conductor: A First Princi

Miara, Lincoln J., Ong, Shyue Ping, Mo, Yifei, Richards, William Davidson, Park, Youngsin, Lee, Jae-Myung, Lee, Hyo Sug, Ceder, Gerbrand

Journal:

Chemistry of Materials

Year:

2013

Language:

english

File:

PDF, 2.31 MB

english, 2013

33

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

Li, Xin, Ma, Xiaohua, Su, Dong, Liu, Lei, Chisnell, Robin, Ong, Shyue Ping, Chen, Hailong, Toumar, Alexandra, Idrobo, Juan-Carlos, Lei, Yuechuan, Bai, Jianming, Wang, Feng, Lynn, Jeffrey W., Lee, Youn

Journal:

Nature Materials

Year:

2014

Language:

english

File:

PDF, 1.91 MB

english, 2014

34

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

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

Journal:

Chemistry of Materials

Year:

2014

Language:

english

File:

PDF, 5.09 MB

english, 2014

35

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

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

Journal:

Physical Review B

Year:

2011

Language:

english

File:

PDF, 618 KB

english, 2011

36

using hybrid density functional theory

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

Journal:

Physical Review B

Year:

2011

Language:

english

File:

PDF, 458 KB

english, 2011

37

[IEEE 2012 SC Companion: High Performance Computing, Networking, Storage and Analysis (SCC) - Salt Lake City, UT (2012.11.10-2012.11.16)] 2012 SC Companion: High Performance Computing, Networking Storage and Analysis - Community Accessible Datastore of High-Throughput Calculations: Experiences from the Materials Project

Gunter, Dan, Cholia, Shreyas, Jain, Anubhav, Kocher, Michael, Persson, Kristin, Ramakrishnan, Lavanya, Ong, Shyue Ping, Ceder, Gerbrand

Year:

2012

Language:

english

File:

PDF, 5.31 MB

english, 2012

38

Low hole polaron migration barrier in lithium peroxide

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

Journal:

Physical Review B

Year:

2012

Language:

english

File:

PDF, 361 KB

english, 2012

39

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

Jain, Anubhav, Hautier, Geoffroy, Ong, Shyue Ping, Dacek, Stephen, Ceder, Gerbrand

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 3.64 MB

english, 2015

40

Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening

Cheng, Lei, Assary, Rajeev S., Qu, Xiaohui, Jain, Anubhav, Ong, Shyue Ping, Rajput, Nav Nidhi, Persson, Kristin, Curtiss, Larry A.

Journal:

The Journal of Physical Chemistry Letters

Year:

2015

Language:

english

File:

PDF, 3.29 MB

english, 2015

41

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

Qu, Xiaohui, Jain, Anubhav, Rajput, Nav Nidhi, Cheng, Lei, Zhang, Yong, Ong, Shyue Ping, Brafman, Miriam, Maginn, Edward, Curtiss, Larry A., Persson, Kristin A.

Journal:

Computational Materials Science

Year:

2015

Language:

english

File:

PDF, 1.87 MB

english, 2015

42

Rational Composition Optimization of the Lithium-Rich Li 3 OCl 1– x Br x Anti-Perovskite Superionic Conductors

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

Journal:

Chemistry of Materials

Year:

2015

Language:

english

File:

PDF, 1018 KB

english, 2015

43

Design principles for solid-state lithium superionic conductors

Wang, Yan, Richards, William Davidson, Ong, Shyue Ping, Miara, Lincoln J., Kim, Jae Chul, Mo, Yifei, Ceder, Gerbrand

Journal:

Nature Materials

Year:

2015

Language:

english

File:

PDF, 1.65 MB

english, 2015

44

Elastic Properties of Alkali Superionic Conductor Electrolytes from First Principles Calculations

Deng, Zhi, Wang, Zhenbin, Chu, Iek-Heng, Luo, Jian, Ong, Shyue Ping

Journal:

Journal of The Electrochemical Society

Year:

2016

Language:

english

File:

PDF, 237 KB

english, 2016

45

Role of Na + Interstitials and Dopants in Enhancing the Na + Conductivity of the Cubic Na 3 PS 4 Superionic Conductor

Zhu, Zhuoying, Chu, Iek-Heng, Deng, Zhi, Ong, Shyue Ping

Journal:

Chemistry of Materials

Year:

2015

Language:

english

File:

PDF, 2.24 MB

english, 2015

46

Large scale computational screening and experimental discovery of novel materials for high temperature CO 2 capture

Dunstan, Matthew T, Jain, Anubhav, Liu, Wen, Ong, Shyue Ping, Liu, Tao, Lee, Jeongjae, Persson, Kristin, Scott, Stuart, Dennis, John, Grey, Clare P.

Journal:

Energy & Environmental Science

Year:

2016

Language:

english

File:

PDF, 17.00 MB

english, 2016

47

Thermal stability and reactivity of cathode materials for Li-ion batteries

Huang, Yiqing, Lin, Yuh-Chieh, Jenkins, David M., Chernova, Natasha A., Chung, Youngmin, Radhakrishnan, Balachandran, Chu, Iek-Heng, Fang, Jin, Wang, Qi, Omenya, Fredrick, Ong, Shyue Ping, Whittingham

Journal:

ACS Applied Materials & Interfaces

Year:

2016

Language:

english

File:

PDF, 2.06 MB

english, 2016

48

Insights into the Performance Limits of the Li 7 P 3 S 11 Superionic Conductor: A Combined First-Principles and Experimental Study

Chu, Iek-Heng, Nguyen, Han, Hy, Sunny, Lin, Yuh-Chieh, Wang, Zhenbin, Xu, Zihan, Deng, Zhi, Meng, Ying Shirley, Ong, Shyue Ping

Journal:

ACS Applied Materials & Interfaces

Year:

2016

Language:

english

File:

PDF, 5.14 MB

english, 2016

49

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

Wen, Bohua, Wang, Qi, Lin, Yuhchieh, Chernova, Natasha A., Karki, Khim, Chung, Youngmin, Omenya, Fredrick, Sallis, Shawn, Piper, Louis F. J., Ong, Shyue Ping, Whittingham, M. Stanley

Journal:

Chemistry of Materials

Year:

2016

Language:

english

File:

PDF, 3.11 MB

english, 2016

50

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

Wang, Zhenbin, Chu, Iek-Heng, Zhou, Fei, Ong, Shyue Ping

Journal:

Chemistry of Materials

Year:

2016

Language:

english

File:

PDF, 1.18 MB

english, 2016