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Atomistic calculations and materials informatics: A review

Current opinion in solid state & materials science, 2017-06, Vol.21 (3), p.167-176

2017

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Performance of the strongly constrained and appropriately normed density functional for solid-state materials

Physical review materials, 2018-06, Vol.2 (6), Article 063801

2018

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A machine learning approach for engineering bulk metallic glass alloys

Acta materialia, 2018-10, Vol.159, p.102-111

2018

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High-Throughput Computational Screening of New Li-Ion Battery Anode Materials

Advanced energy materials, 2013-02, Vol.3 (2), p.252-262

2013

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ElemNet: Deep Learning the Chemistry of Materials From Only Elemental Composition

Scientific reports, 2018-12, Vol.8 (1), p.17593-13, Article 17593

2018

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Ultrahigh power factor and thermoelectric performance in hole-doped single-crystal SnSe

Science (American Association for the Advancement of Science), 2016-01, Vol.351 (6269), p.141-144

2016

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Rhombohedral to Cubic Conversion of GeTe via MnTe Alloying Leads to Ultralow Thermal Conductivity, Electronic Band Convergence, and High Thermoelectric Performance

Journal of the American Chemical Society, 2018-02, Vol.140 (7), p.2673-2686

2018

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High-Throughput Computational Screening of Perovskites for Thermochemical Water Splitting Applications

Chemistry of materials, 2016-08, Vol.28 (16), p.5621-5634

2016

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Non-equilibrium processing leads to record high thermoelectric figure of merit in PbTe-SrTe

Nature communications, 2016-07, Vol.7 (1), p.12167-12167, Article 12167

2016

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High Thermoelectric Performance of p‑Type SnTe via a Synergistic Band Engineering and Nanostructuring Approach

Journal of the American Chemical Society, 2014-05, Vol.136 (19), p.7006-7017

2014

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Interface and heterostructure design in polyelemental nanoparticles

Science (American Association for the Advancement of Science), 2019-03, Vol.363 (6430), p.959-964

2019

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High Thermoelectric Performance in the New Cubic Semiconductor AgSnSbSe3 by High-Entropy Engineering

Journal of the American Chemical Society, 2020-09, Vol.142 (35), p.15187-15198

2020

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Designing and Discovering a New Family of Semiconducting Quaternary Heusler Compounds Based on the 18-Electron Rule

Chemistry of materials, 2018-08, Vol.30 (15), p.4978-4985

2018

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Extraordinary role of Hg in enhancing the thermoelectric performance of p-type SnTe

Energy & environmental science, 2015-01, Vol.8 (1), p.267-277

2015

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Ultralow Thermal Conductivity in Full Heusler Semiconductors

Physical review letters, 2016-07, Vol.117 (4), p.046602-046602, Article 046602

2016

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Shape regulation of high-index facet nanoparticles by dealloying

Science (American Association for the Advancement of Science), 2019-09, Vol.365 (6458), p.1159-1163

2019

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Temperature Dependent n‐Type Self Doping in Nominally 19‐Electron Half‐Heusler Thermoelectric Materials

Advanced energy materials, 2018-10, Vol.8 (30), p.n/a

2018

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Superior Oxygen Reduction Reaction on Phosphorus‐Doped Carbon Dot/Graphene Aerogel for All‐Solid‐State Flexible Al–Air Batteries

Advanced energy materials, 2020-01, Vol.10 (3), p.n/a

2020

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Recent advances and applications of deep learning methods in materials science

npj computational materials, 2022-04, Vol.8 (1), p.1-26, Article 59

2022

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Achieving zT > 1 in Inexpensive Zintl Phase Ca9Zn4+xSb9 by Phase Boundary Mapping

Advanced functional materials, 2017-05, Vol.27 (20), p.n/a

2017

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Including crystal structure attributes in machine learning models of formation energies via Voronoi tessellations

Physical review. B, 2017-07, Vol.96 (2), Article 024104

2017

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The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies

npj computational materials, 2015-12, Vol.1 (1), p.15010-15010, Article 15010

2015

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Dynamic imaging of crystalline defects in lithium-manganese oxide electrodes during electrochemical activation to high voltage

Nature communications, 2019-04, Vol.10 (1), p.1692-1692, Article 1692

2019

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Designing chemical analogs to PbTe with intrinsic high band degeneracy and low lattice thermal conductivity

Nature communications, 2019-02, Vol.10 (1), p.719-719, Article 719

2019

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Weak Electron Phonon Coupling and Deep Level Impurity for High Thermoelectric Performance Pb1−xGaxTe

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

2018

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Atomistic calculations and materials informatics: A review

Performance of the strongly constrained and appropriately normed density functional for solid-state materials

A machine learning approach for engineering bulk metallic glass alloys

High-Throughput Computational Screening of New Li-Ion Battery Anode Materials

ElemNet: Deep Learning the Chemistry of Materials From Only Elemental Composition

Ultrahigh power factor and thermoelectric performance in hole-doped single-crystal SnSe

Rhombohedral to Cubic Conversion of GeTe via MnTe Alloying Leads to Ultralow Thermal Conductivity, Electronic Band Convergence, and High Thermoelectric Performance

High-Throughput Computational Screening of Perovskites for Thermochemical Water Splitting Applications

Non-equilibrium processing leads to record high thermoelectric figure of merit in PbTe-SrTe

High Thermoelectric Performance of p‑Type SnTe via a Synergistic Band Engineering and Nanostructuring Approach

Interface and heterostructure design in polyelemental nanoparticles

High Thermoelectric Performance in the New Cubic Semiconductor AgSnSbSe3 by High-Entropy Engineering

Designing and Discovering a New Family of Semiconducting Quaternary Heusler Compounds Based on the 18-Electron Rule

Extraordinary role of Hg in enhancing the thermoelectric performance of p-type SnTe

Ultralow Thermal Conductivity in Full Heusler Semiconductors

Shape regulation of high-index facet nanoparticles by dealloying

Temperature Dependent n‐Type Self Doping in Nominally 19‐Electron Half‐Heusler Thermoelectric Materials

Superior Oxygen Reduction Reaction on Phosphorus‐Doped Carbon Dot/Graphene Aerogel for All‐Solid‐State Flexible Al–Air Batteries

Recent advances and applications of deep learning methods in materials science

Achieving zT > 1 in Inexpensive Zintl Phase Ca9Zn4+xSb9 by Phase Boundary Mapping

Including crystal structure attributes in machine learning models of formation energies via Voronoi tessellations

The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies

Dynamic imaging of crystalline defects in lithium-manganese oxide electrodes during electrochemical activation to high voltage

Designing chemical analogs to PbTe with intrinsic high band degeneracy and low lattice thermal conductivity

Weak Electron Phonon Coupling and Deep Level Impurity for High Thermoelectric Performance Pb1−xGaxTe

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