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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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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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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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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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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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Understanding the Interplay of Dopants, Interfaces, and Anionic Conductivity in Doped Ceria/Zirconia Heteroepitaxial Structures

Chemistry of materials, 2014-06, Vol.26 (11), p.3385-3390

2014

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Structural Defects in W-Doped TiO2 (101) Anatase Surface: Density Functional Study

Journal of physical chemistry. C, 2011-09, Vol.115 (34), p.16970-16976

2011

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Making Photo-selective TiO2 Materials by Cation–Anion Codoping: From Structure and Electronic Properties to Photoactivity

Journal of physical chemistry. C, 2012-09, Vol.116 (35), p.18759-18767

2012

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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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Role of Coverage and Surface Oxidation Degree in the Adsorption of Acetone on TiO2 (110). A Density Functional Study

Journal of physical chemistry. C, 2009-11, Vol.113 (46), p.19973-19980

2009

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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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Ceria(100) Nanotubes with Negative Strain Energy: A First-Principles Prediction

The journal of physical chemistry letters, 2012-08, Vol.3 (15), p.2092-2096

2012

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Catalytic activity of PtCu intermetallic compound for CO oxidation: A theoretical insight

Catalysis today, 2022-01, Vol.383, p.339-344

2022

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Vinyl Acetate Synthesis on Homogeneous and Heterogeneous Pd-Based Catalysts: A Theoretical Analysis on the Reaction Mechanisms

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-10, Vol.113 (43), p.11758-11762

2009

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Gold Nanoparticles on Yttrium Modified Titania: Support Properties and Catalytic Activity

Topics in catalysis, 2011-03, Vol.54 (1-4), p.219-228

2011

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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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Communication: improving the density functional theory+U description of CeO2 by including the contribution of the O 2p electrons

The Journal of chemical physics, 2012-01, Vol.136 (4), p.041101-041101

2012

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Analysis of the origin of lateral interactions in the adsorption of small organic molecules on oxide surfaces

Theoretical chemistry accounts, 2013-02, Vol.132 (2), Article 1311

2013

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

ACS applied materials & interfaces, 2024-05, 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 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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Transport Properties in the CeO2–x (111) Surface: From Charge Distribution to Ion-Electron Collaborative Migration

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

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

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

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

Understanding the Interplay of Dopants, Interfaces, and Anionic Conductivity in Doped Ceria/Zirconia Heteroepitaxial Structures

Structural Defects in W-Doped TiO2 (101) Anatase Surface: Density Functional Study

Making Photo-selective TiO2 Materials by Cation–Anion Codoping: From Structure and Electronic Properties to Photoactivity

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

Role of Coverage and Surface Oxidation Degree in the Adsorption of Acetone on TiO2 (110). A Density Functional Study

Charting the complete elastic properties of inorganic crystalline compounds

Ceria(100) Nanotubes with Negative Strain Energy: A First-Principles Prediction

Catalytic activity of PtCu intermetallic compound for CO oxidation: A theoretical insight

Vinyl Acetate Synthesis on Homogeneous and Heterogeneous Pd-Based Catalysts: A Theoretical Analysis on the Reaction Mechanisms

Gold Nanoparticles on Yttrium Modified Titania: Support Properties and Catalytic Activity

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

Communication: improving the density functional theory+U description of CeO2 by including the contribution of the O 2p electrons

Analysis of the origin of lateral interactions in the adsorption of small organic molecules on oxide surfaces

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

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

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 Screening of the Thermoelastic Properties of Ultrahigh-Temperature Ceramics

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