Empirical modeling of dopability in diamond-like semiconductors

Ultralow Thermal Conductivity in Diamond-Like Semiconductors: Selective Scattering of Phonons from Antisite Defects

(2018) Brenden R. Ortiz et al.   CHEMISTRY OF MATERIALS

A strategy to apply machine learning to small datasets in materials science

(2018) Ying Zhang et al.   npj Computational Materials

Holistic computational structure screening of more than 12 000 candidates for solid lithium-ion conductor materials

(2017) Austin D. Sendek et al.   Energy & Environmental Science

High-throughput screening of bimetallic catalysts enabled by machine learning

(2017) Zheng Li et al.   Journal of Materials Chemistry A

Advances in Environment-Friendly SnTe Thermoelectrics

(2017) Wen Li et al.   ACS Energy Letters

Virtual screening of inorganic materials synthesis parameters with deep learning

(2017) Edward Kim et al.   npj Computational Materials

Accurate force field for molybdenum by machine learning large materials data

(2017) Chi Chen et al.   PHYSICAL REVIEW MATERIALS

Conceptual and practical bases for the high accuracy of machine learning interatomic potentials: Application to elemental titanium

(2017) Akira Takahashi et al.   PHYSICAL REVIEW MATERIALS

High-Throughput Machine-Learning-Driven Synthesis of Full-Heusler Compounds

(2016) Anton O. Oliynyk et al.   CHEMISTRY OF MATERIALS

TE Design Lab: A virtual laboratory for thermoelectric material design

(2016) Prashun Gorai et al.   COMPUTATIONAL MATERIALS SCIENCE

Machine-learning-assisted materials discovery using failed experiments

(2016) Paul Raccuglia et al.   NATURE

Predicting defect behavior in B2 intermetallics by merging ab initio modeling and machine learning

(2016) Bharat Medasani et al.   npj Computational Materials

Machine learning bandgaps of double perovskites

(2016) G. Pilania et al.   Scientific Reports

Material descriptors for predicting thermoelectric performance

(2015) Jun Yan et al.   Energy & Environmental Science

Machine-Learning-Augmented Chemisorption Model for CO2 Electroreduction Catalyst Screening

(2015) Xianfeng Ma et al.   Journal of Physical Chemistry Letters

First-principles study of anisotropic thermoelectric transport properties of IV-VI semiconductor compounds SnSe and SnS

(2015) Ruiqiang Guo et al.   PHYSICAL REVIEW B

Molecular Dynamics with On-the-Fly Machine Learning of Quantum-Mechanical Forces

(2015) Zhenwei Li et al.   PHYSICAL REVIEW LETTERS

Big Data of Materials Science: Critical Role of the Descriptor

(2015) Luca M. Ghiringhelli et al.   PHYSICAL REVIEW LETTERS

Charting the complete elastic properties of inorganic crystalline compounds

(2015) Maarten de Jong et al.   Scientific Data

A database to enable discovery and design of piezoelectric materials

(2015) Maarten de Jong et al.   Scientific Data

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

(2015) Scott Kirklin et al.   npj Computational Materials

Optimization of thermoelectric efficiency in SnTe: the case for the light band

(2014) Min Zhou et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

High-throughput computational screening of thermal conductivity, Debye temperature, and Grüneisen parameter using a quasiharmonic Debye model

(2014) Cormac Toher et al.   PHYSICAL REVIEW B

Investigation of thermoelectric properties of Cu2GaxSn1−xSe3 diamond-like compounds by hot pressing and spark plasma sintering

(2013) Jing Fan et al.   ACTA MATERIALIA

Informatics-aided bandgap engineering for solar materials

(2013) Partha Dey et al.   COMPUTATIONAL MATERIALS SCIENCE

Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)

(2013) James E. Saal et al.   JOM

Engineered doping of organic semiconductors for enhanced thermoelectric efficiency

(2013) G-H. Kim et al.   NATURE MATERIALS

Polarization doping for III-nitride optoelectronics

(2013) Oleg V. Khokhlev et al.   PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE

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

(2013) Anubhav Jain et al.   APL Materials

Ternary compound CuInTe2: a promising thermoelectric material with diamond-like structure

(2012) Ruiheng Liu et al.   CHEMICAL COMMUNICATIONS

An 18.2%-efficient black-silicon solar cell achieved through control of carrier recombination in nanostructures

(2012) Jihun Oh et al.   Nature Nanotechnology

Doping Rules and Doping Prototypes in A2BO4 Spinel Oxides

(2011) Tula R. Paudel et al.   ADVANCED FUNCTIONAL MATERIALS

Stabilizing the Optimal Carrier Concentration for High Thermoelectric Efficiency

(2011) Yanzhong Pei et al.   ADVANCED MATERIALS

Fabrication of 7.2% Efficient CZTSSe Solar Cells Using CZTS Nanocrystals

(2010) Qijie Guo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Zintl Chemistry for Designing High Efficiency Thermoelectric Materials†‡

(2009) Eric S. Toberer et al.   CHEMISTRY OF MATERIALS

Synthesis of CuInS2, CuInSe2, and Cu(InxGa1-x)Se2(CIGS) Nanocrystal “Inks” for Printable Photovoltaics

(2008) Matthew G. Panthani et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Complex thermoelectric materials

(2008) G. Jeffrey Snyder et al.   NATURE MATERIALS