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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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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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Challenges Reconciling Theory and Experiments in the Prediction of Lattice Thermal Conductivity: The Case of Cu-Based Sulvanites

Chemistry of materials, 2024-09, Vol.36 (18), p.8704-8713

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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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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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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Charting the Lattice Thermal Conductivities of I–III–VI2 Chalcopyrite Semiconductors

Chemistry of materials, 2022-03, Vol.34 (6), p.2833-2841

2022

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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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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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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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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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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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Improving the activity of gold nanoparticles for the water-gas shift reaction using TiO2-Y2O3: an example of catalyst design

Physical chemistry chemical physics : PCCP, 2018, Vol.2 (34), p.2276-2283

2018

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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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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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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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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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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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Analysis of the variables that modify the robustness of Ti-SiO2 catalysts for alkene epoxidation: Role of silylation, deactivation and potential solutions

Molecular catalysis, 2018-11, Vol.459, p.55-60

2018

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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

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

Challenges Reconciling Theory and Experiments in the Prediction of Lattice Thermal Conductivity: The Case of Cu-Based Sulvanites

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

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

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

Charting the Lattice Thermal Conductivities of I–III–VI2 Chalcopyrite Semiconductors

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

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

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

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

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

Improving the activity of gold nanoparticles for the water-gas shift reaction using TiO2-Y2O3: an example of catalyst design

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

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

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

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

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

Analysis of the variables that modify the robustness of Ti-SiO2 catalysts for alkene epoxidation: Role of silylation, deactivation and potential solutions

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