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First-principles studies of defect behaviour in bismuth germanate

Scientific reports, 2022-09, Vol.12 (1), p.15728-15728, Article 15728

2022

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Elucidating the Oxidation Mechanisms in Cr2AlB2 Using Density Functional Theory and Thermodynamic Modeling

Journal of physical chemistry. C, 2024-02, Vol.128 (6), p.2471-2483

2024

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Insights on the effect of water content in carburizing gas mixtures on the metal dusting corrosion of iron

Applied surface science, 2022-03, Vol.579, p.152138, Article 152138

2022

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O vacancy formation in (Pr/Gd)BaCo2O5.5 and the role of antisite defects

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (18), p.11455-11459

2017

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Vacancy formation in MoO3: hybrid density functional theory and photoemission experiments

Journal of materials chemistry. C, Materials for optical and electronic devices, 2016-01, Vol.4 (4), p.9526-9531

2016

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Electronic structure and O vacancy formation/migration in La0.825(Mg/Ca/Ba)0.125CoO3

Europhysics letters, 2016-04, Vol.114 (2), p.26001

2016

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Elucidating the Oxidation Mechanisms in Cr 2 AlB 2 Using Density Functional Theory and Thermodynamic Modeling

Journal of physical chemistry. C, 2024-02, Vol.128 (6), p.2471-2483

2024

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Defect formation and migration in MAlB ( M = Mo , W ) and N 2 AlB 2 ( N = Cr , Fe ) : A first-principles study

Physical review materials, 2023-05, Vol.7 (5), Article 053610

2023

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Searching for the rate determining step of the H2S reaction on Fe (110) surface

Applied surface science, 2020-12, Vol.532, p.147470, Article 147470

2020

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O vacancy formation in (Pr/Gd)BaCo 2 O 5.5 and the role of antisite defects

Physical chemistry chemical physics : PCCP, 2017-05, Vol.19 (18), p.11455-11459

2017

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O vacancy formation in (Pr/Gd)BaCo2O5.5 and the role of antisite defectsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01942d

2017-05

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Controlling surface chemistry of CO reactions on Fe surface by S blocking: A first-principles and microkinetic studies

Applied surface science, 2022-01, Vol.571, p.151216, Article 151216

2022

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First-principles investigation of mechanical and thermal properties of M Al B ( M = Mo , W ), Cr 2 Al B 2 , and Ti 2 In B 2

Physical review applied, 2023-10, Vol.20 (4), Article 044064

2023

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Intrinsic defect processes and O migration in PrBa(Co/Fe)2O5.5

2016

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Elucidating the role of extended surface defects at Fe surfaces on CO adsorption and dissociation

Applied surface science, 2019-10, Vol.491, p.792-798

2019

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Capturing the Iron Carburization Mechanisms from the Surface to Bulk

Journal of physical chemistry. C, 2020-12, Vol.124 (52), p.28569-28579

2020

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Intrinsic defect processes and O migration in PrBa(Co/Fe) sub(2)O sub(5.5)

Journal of materials chemistry. A, Materials for energy and sustainability, 2016-02, Vol.4 (9), p.3560-3564

2016

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Intrinsic defect processes and O migration in PrBa(Co/Fe) 2 O 5.5

Journal of materials chemistry. A, Materials for energy and sustainability, 2016, Vol.4 (9), p.3560-3564

2016

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Electronic structure and O vacancy formation/migration in La sub(0.825)(Mg/Ca/Ba) sub(0.125) CoO sub(3)

Europhysics letters, 2016-04, Vol.114 (2), p.26001-26001

2016

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Electronic structure and O vacancy formation/migration in La 0.825 (Mg/Ca/Ba) 0.125 CoO 3

Europhysics letters, 2016-04, Vol.114 (2), p.26001

2016

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Anisotropic O vacancy formation and diffusion in LaMnO sub(3)

Journal of materials chemistry. A, Materials for energy and sustainability, 2014-11, Vol.2 (46), p.19733-19737

2014

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Anisotropic O vacancy formation and diffusion in LaMnO 3

Journal of materials chemistry. A, Materials for energy and sustainability, 2014, Vol.2 (46), p.19733-19737

2014

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Vacancy formation in MoO 3 : hybrid density functional theory and photoemission experiments

Journal of materials chemistry. C, Materials for optical and electronic devices, 2016, Vol.4 (40), p.9526-9531

2016

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Role of Hole Doping on the Oxygen Vacancy Formation and Migration in LaCoO3

Meeting abstracts (Electrochemical Society), 2015-07, Vol.MA2015-03 (1), p.66-66

2015

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Role of Strain Ans Sr-Doping for the Anisotropic Oxygen Diffusion in LaMnO3

Meeting abstracts (Electrochemical Society), 2015-07, Vol.MA2015-03 (1), p.65-65

2015

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First-principles studies of defect behaviour in bismuth germanate

Elucidating the Oxidation Mechanisms in Cr2AlB2 Using Density Functional Theory and Thermodynamic Modeling

Insights on the effect of water content in carburizing gas mixtures on the metal dusting corrosion of iron

O vacancy formation in (Pr/Gd)BaCo2O5.5 and the role of antisite defects

Vacancy formation in MoO3: hybrid density functional theory and photoemission experiments

Electronic structure and O vacancy formation/migration in La0.825(Mg/Ca/Ba)0.125CoO3

Elucidating the Oxidation Mechanisms in Cr 2 AlB 2 Using Density Functional Theory and Thermodynamic Modeling

Defect formation and migration in MAlB ( M = Mo , W ) and N 2 AlB 2 ( N = Cr , Fe ) : A first-principles study

Searching for the rate determining step of the H2S reaction on Fe (110) surface

O vacancy formation in (Pr/Gd)BaCo 2 O 5.5 and the role of antisite defects

O vacancy formation in (Pr/Gd)BaCo2O5.5 and the role of antisite defectsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01942d

Controlling surface chemistry of CO reactions on Fe surface by S blocking: A first-principles and microkinetic studies

First-principles investigation of mechanical and thermal properties of M Al B ( M = Mo , W ), Cr 2 Al B 2 , and Ti 2 In B 2

Intrinsic defect processes and O migration in PrBa(Co/Fe)2O5.5

Elucidating the role of extended surface defects at Fe surfaces on CO adsorption and dissociation

Capturing the Iron Carburization Mechanisms from the Surface to Bulk

Intrinsic defect processes and O migration in PrBa(Co/Fe) sub(2)O sub(5.5)

Intrinsic defect processes and O migration in PrBa(Co/Fe) 2 O 5.5

Electronic structure and O vacancy formation/migration in La sub(0.825)(Mg/Ca/Ba) sub(0.125) CoO sub(3)

Electronic structure and O vacancy formation/migration in La 0.825 (Mg/Ca/Ba) 0.125 CoO 3

Anisotropic O vacancy formation and diffusion in LaMnO sub(3)

Anisotropic O vacancy formation and diffusion in LaMnO 3

Vacancy formation in MoO 3 : hybrid density functional theory and photoemission experiments

Role of Hole Doping on the Oxygen Vacancy Formation and Migration in LaCoO3

Role of Strain Ans Sr-Doping for the Anisotropic Oxygen Diffusion in LaMnO3

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