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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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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 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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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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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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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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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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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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Adsorption of Prototypical Asphaltenes on Silica: First-Principles DFT Simulations Including Dispersion Corrections

The journal of physical chemistry. B, 2018-01, Vol.122 (2), p.618-624

2018

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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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Host-guest interactions between cyclodextrins and surfactants with functional groups at the end of the hydrophobic tail

Journal of colloid and interface science, 2017-04, Vol.491, p.336-348

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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Optoelectronic properties of Ag2S/graphene and FeS2/graphene nanostructures and interfaces: A density functional study including dispersion forces

Journal of materials research, 2022-03, Vol.37 (5), p.1047-1058

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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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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Nanosized CoO Films on the α‑Al2O3 (0001) Surface: A Density Functional Study

Journal of physical chemistry. C, 2013-11, Vol.117 (44), p.22714-22722

2013

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Molecular dynamics simulations of the role of salinity and temperature on the hydrocarbon/water interfacial tension

Theoretical chemistry accounts, 2017-06, Vol.136 (6), p.1-6, Article 66

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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Adsorption of prototypical amino acids on silica: Influence of the pre-adsorbed water multilayer

Surface science, 2016-04, Vol.646, p.239-246

2016

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Structural and electronic properties of lead sulfide quantum dots from screened hybrid density functional calculations including spin–orbit coupling effects

Theoretical chemistry accounts, 2017-05, Vol.136 (5), p.1-7, Article 58

2017

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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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Critical Role of Oxygen in Silver-Catalyzed Glaser–Hay Coupling on Ag(100) under Vacuum and in Solution on Ag Particles

ACS catalysis, 2017-05, Vol.7 (5), p.3113-3120

2017

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Understanding Acetaldehyde Thermal Chemistry on the TiO2 (110) Rutile Surface: From Adsorption to Reactivity

Journal of physical chemistry. C, 2011-02, Vol.115 (6), p.2819-2825

2011

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

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

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

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

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

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

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

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

Adsorption of Prototypical Asphaltenes on Silica: First-Principles DFT Simulations Including Dispersion Corrections

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

Host-guest interactions between cyclodextrins and surfactants with functional groups at the end of the hydrophobic tail

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

Optoelectronic properties of Ag2S/graphene and FeS2/graphene nanostructures and interfaces: A density functional study including dispersion forces

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

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

Nanosized CoO Films on the α‑Al2O3 (0001) Surface: A Density Functional Study

Molecular dynamics simulations of the role of salinity and temperature on the hydrocarbon/water interfacial tension

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

Adsorption of prototypical amino acids on silica: Influence of the pre-adsorbed water multilayer

Structural and electronic properties of lead sulfide quantum dots from screened hybrid density functional calculations including spin–orbit coupling effects

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

Critical Role of Oxygen in Silver-Catalyzed Glaser–Hay Coupling on Ag(100) under Vacuum and in Solution on Ag Particles

Understanding Acetaldehyde Thermal Chemistry on the TiO2 (110) Rutile Surface: From Adsorption to Reactivity

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