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A Critical Review of Machine Learning of Energy Materials

Advanced energy materials, 2020-02, Vol.10 (8), p.n/a

2020

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Divalent-doped Na3Zr2Si2PO12 natrium superionic conductor: Improving the ionic conductivity via simultaneously optimizing the phase and chemistry of the primary and secondary phases

Journal of power sources, 2017-04, Vol.347, p.229-237

2017

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A high-throughput infrastructure for density functional theory calculations

Computational materials science, 2011-06, Vol.50 (8), p.2295-2310

2011

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

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (8), p.5942-5953

2015

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

Energy & environmental science, 2016-04, Vol.9 (4), p.1346-1360

2016

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KVOPO4: A New High Capacity Multielectron Na‐Ion Battery Cathode

Advanced energy materials, 2018-07, Vol.8 (21), p.n/a

2018

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

Journal of materials chemistry. A, Materials for energy and sustainability, 2017, Vol.5 (33)

2017

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

Chemistry of materials, 2019-05, Vol.31 (9), p.3564-3572

2019

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Vanadyl Phosphates AxVOPO4 (A = Li, Na, K) as Multielectron Cathodes for Alkali‐Ion Batteries

Advanced energy materials, 2020-12, Vol.10 (47), p.n/a

2020

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Deep neural networks for accurate predictions of crystal stability

Nature communications, 2018-09, Vol.9 (1), p.3800-6, Article 3800

2018

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Predictive modeling and design rules for solid electrolytes

MRS bulletin, 2018-10, Vol.43 (10), p.746-751

2018

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

Journal of materials research, 2016-04, Vol.31 (8), p.977-994

2016

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

Nature (London), 2020-09, Vol.585 (7823), p.63-67

2020

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

Chemistry of materials, 2015-12, Vol.27 (24), p.8318-8325

2015

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AtomSets as a hierarchical transfer learning framework for small and large materials datasets

npj computational materials, 2021-10, Vol.7 (1), p.1-9, Article 173

2021

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

Chemistry of materials, 2008-03, Vol.20 (5), p.1798-1807

2008

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Grain boundary properties of elemental metals

Acta materialia, 2020-03, Vol.186 (C), p.40-49

2020

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Performance and Cost Assessment of Machine Learning Interatomic Potentials

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-01, Vol.124 (4), p.731-745

2020

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Atomistic simulations of dislocation mobility in refractory high-entropy alloys and the effect of chemical short-range order

Nature communications, 2021-08, Vol.12 (1), p.4873-4873, Article 4873

2021

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

Physical review. B, Condensed matter and materials physics, 2012-04, Vol.85 (15), Article 155208

2012

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Low hole polaron migration barrier in lithium peroxide

Physical review. B, Condensed matter and materials physics, 2012-02, Vol.85 (8), Article 081105

2012

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

Nano letters, 2014-02, Vol.14 (2), p.1016-1020

2014

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A Facile Mechanism for Recharging Li2O2 in Li–O2 Batteries

Chemistry of materials, 2013-08, Vol.25 (16), p.3328-3336

2013

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

Electrochemistry communications, 2010-03, Vol.12 (3), p.427-430

2010

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

Energy & environmental science, 2011-01, Vol.4 (9), p.3680-3688

2011

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A Critical Review of Machine Learning of Energy Materials

Divalent-doped Na3Zr2Si2PO12 natrium superionic conductor: Improving the ionic conductivity via simultaneously optimizing the phase and chemistry of the primary and secondary phases

A high-throughput infrastructure for density functional theory calculations

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

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

KVOPO4: A New High Capacity Multielectron Na‐Ion Battery Cathode

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

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

Vanadyl Phosphates AxVOPO4 (A = Li, Na, K) as Multielectron Cathodes for Alkali‐Ion Batteries

Deep neural networks for accurate predictions of crystal stability

Predictive modeling and design rules for solid electrolytes

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

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

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

AtomSets as a hierarchical transfer learning framework for small and large materials datasets

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

Grain boundary properties of elemental metals

Performance and Cost Assessment of Machine Learning Interatomic Potentials

Atomistic simulations of dislocation mobility in refractory high-entropy alloys and the effect of chemical short-range order

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

Low hole polaron migration barrier in lithium peroxide

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

A Facile Mechanism for Recharging Li2O2 in Li–O2 Batteries

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

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

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