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

Physical review. B, Condensed matter and materials physics, 2014-11, Vol.90 (17), Article 174107

2014

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The AFLOW standard for high-throughput materials science calculations

Computational materials science, 2015-10, Vol.108 (PA), p.233-238

2015

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Charting the complete elastic properties of inorganic crystalline compounds

Scientific data, 2015-03, Vol.2 (1), p.150009-150009, Article 150009

2015

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Cu Deposited on CeOx-Modified TiO2(110): Synergistic Effects at the Metal–Oxide Interface and the Mechanism of the WGS Reaction

ACS catalysis, 2016-07, Vol.6 (7), p.4608-4615

2016

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A theoretical insight into the catalytic effect of a mixed-metal oxide at the nanometer level: the case of the highly active metal/CeOx/TiO2(110) catalysts

The Journal of chemical physics, 2010-03, Vol.132 (10), p.104703-104703

2010

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Harnessing the unusually strong improvement of thermoelectric performance of AgInTe2 with nanostructuring

Journal of materials chemistry. A, Materials for energy and sustainability, 2023-08, Vol.11 (31), p.16734-16742

2023

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Electron Mobility via Polaron Hopping in Bulk Ceria: A First-Principles Study

Journal of physical chemistry. C, 2013-07, Vol.117 (28), p.14502-14509

2013

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Design Principles Guided by DFT Calculations and High-Throughput Frameworks for the Discovery of New Diamond-like Chalcogenide Thermoelectric Materials

ACS applied materials & interfaces, 2024-06, Vol.16 (22), p.28590-28598

2024

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Unraveling the role of chemical composition in the lattice thermal conductivity of oxychalcogenides as thermoelectric materials

Journal of materials chemistry. A, Materials for energy and sustainability, 2022-09, Vol.1 (37), p.19941-19952

2022

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High-Throughput Prediction of the Thermal and Electronic Transport Properties of Large Physical and Chemical Spaces Accelerated by Machine Learning: Charting the ZT of Binary Skutterudites

ACS applied materials & interfaces, 2024-01, Vol.16 (4), p.4606-4617

2024

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Nature of the Mixed-Oxide Interface in Ceria–Titania Catalysts: Clusters, Chains, and Nanoparticles

Journal of physical chemistry. C, 2013-07, Vol.117 (28), p.14463-14471

2013

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High-Throughput Screening of the Thermoelastic Properties of Ultrahigh-Temperature Ceramics

ACS applied materials & interfaces, 2021-06, Vol.13 (25), p.29843-29857

2021

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High-throughput prediction of finite-temperature properties using the quasi-harmonic approximation

Computational materials science, 2016-12, Vol.125 (C), p.82-91

2016

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Comparative Study on the Performance of Hybrid DFT Functionals in Highly Correlated Oxides: The Case of CeO2 and Ce2O3

Journal of chemical theory and computation, 2011-01, Vol.7 (1), p.56-65

2011

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Transport Properties in the CeO2–x (111) Surface: From Charge Distribution to Ion-Electron Collaborative Migration

Journal of physical chemistry. C, 2013-12, Vol.117 (48), p.25497-25503

2013

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An efficient and accurate framework for calculating lattice thermal conductivity of solids: AFLOW—AAPL Automatic Anharmonic Phonon Library

npj computational materials, 2017-12, Vol.3 (1), p.1-10, Article 45

2017

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Theoretical Investigation of the Lattice Thermal Conductivities of II-IV-V 2 Pnictide Semiconductors

ACS applied electronic materials, 2024-05, Vol.6 (5), p.2951-2959

2024

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Ag2S Quantum Dot-Sensitized Solar Cells by First Principles: The Effect of Capping Ligands and Linkers

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-09, Vol.121 (38), p.7290-7296

2017

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Theoretical Investigation of the Lattice Thermal Conductivities of II–IV–V2 Pnictide Semiconductors

ACS applied electronic materials, 2024-05, Vol.6 (5), p.2951-2959

2024

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Ag 2 S Quantum Dot-Sensitized Solar Cells by First Principles: The Effect of Capping Ligands and Linkers

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-09, Vol.121 (38), p.7290-7296

2017

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Combining the AFLOW GIBBS and elastic libraries to efficiently and robustly screen thermomechanical properties of solids

Physical review materials, 2017-06, Vol.1 (1), Article 015401

2017

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Structural, electronic and optical properties of copper, silver and gold sulfide: a DFT study

Theoretical chemistry accounts, 2016-03, Vol.135 (3), Article 70

2016

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Effects of the capping ligands, linkers and oxide surface on the electron injection mechanism of copper sulfide quantum dot-sensitized solar cells

Physical chemistry chemical physics : PCCP, 2017-06, Vol.19 (22), p.14580-14587

2017

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First principles thermodynamical modeling of the binodal and spinodal curves in lead chalcogenides

Physical chemistry chemical physics : PCCP, 2016-02, Vol.18 (6), p.5005-5011

2016

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Photo-sensitizing thin-film ferroelectric oxides using materials databases and high-throughput calculations

Journal of materials chemistry. A, Materials for energy and sustainability, 2019, Vol.7 (48), p.27323-27333

2019

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

The AFLOW standard for high-throughput materials science calculations

Charting the complete elastic properties of inorganic crystalline compounds

Cu Deposited on CeOx-Modified TiO2(110): Synergistic Effects at the Metal–Oxide Interface and the Mechanism of the WGS Reaction

A theoretical insight into the catalytic effect of a mixed-metal oxide at the nanometer level: the case of the highly active metal/CeOx/TiO2(110) catalysts

Harnessing the unusually strong improvement of thermoelectric performance of AgInTe2 with nanostructuring

Electron Mobility via Polaron Hopping in Bulk Ceria: A First-Principles Study

Design Principles Guided by DFT Calculations and High-Throughput Frameworks for the Discovery of New Diamond-like Chalcogenide Thermoelectric Materials

Unraveling the role of chemical composition in the lattice thermal conductivity of oxychalcogenides as thermoelectric materials

High-Throughput Prediction of the Thermal and Electronic Transport Properties of Large Physical and Chemical Spaces Accelerated by Machine Learning: Charting the ZT of Binary Skutterudites

Nature of the Mixed-Oxide Interface in Ceria–Titania Catalysts: Clusters, Chains, and Nanoparticles

High-Throughput Screening of the Thermoelastic Properties of Ultrahigh-Temperature Ceramics

High-throughput prediction of finite-temperature properties using the quasi-harmonic approximation

Comparative Study on the Performance of Hybrid DFT Functionals in Highly Correlated Oxides: The Case of CeO2 and Ce2O3

Transport Properties in the CeO2–x (111) Surface: From Charge Distribution to Ion-Electron Collaborative Migration

An efficient and accurate framework for calculating lattice thermal conductivity of solids: AFLOW—AAPL Automatic Anharmonic Phonon Library

Theoretical Investigation of the Lattice Thermal Conductivities of II-IV-V 2 Pnictide Semiconductors

Ag2S Quantum Dot-Sensitized Solar Cells by First Principles: The Effect of Capping Ligands and Linkers

Theoretical Investigation of the Lattice Thermal Conductivities of II–IV–V2 Pnictide Semiconductors

Ag 2 S Quantum Dot-Sensitized Solar Cells by First Principles: The Effect of Capping Ligands and Linkers

Combining the AFLOW GIBBS and elastic libraries to efficiently and robustly screen thermomechanical properties of solids

Structural, electronic and optical properties of copper, silver and gold sulfide: a DFT study

Effects of the capping ligands, linkers and oxide surface on the electron injection mechanism of copper sulfide quantum dot-sensitized solar cells

First principles thermodynamical modeling of the binodal and spinodal curves in lead chalcogenides

Photo-sensitizing thin-film ferroelectric oxides using materials databases and high-throughput calculations

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