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First-principles insights into the electronic structure, optical and band alignment properties of earth-abundant Cu2SrSnS4 solar absorber

Scientific reports, 2021-02, Vol.11 (1), p.4755-4755, Article 4755

Dzade, Nelson Y.

2021

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First–Principles Investigation of the Structural, Elastic, Electronic, and Optical Properties of α– and β–SrZrS3: Implications for Photovoltaic Applications

Materials, 2020-02, Vol.13 (4), p.978

2020

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The Origin of High Activity of Amorphous MoS2 in the Hydrogen Evolution Reaction

ChemSusChem, 2019-10, Vol.12 (19), p.4383-4389

2019

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Structural and Optical Properties of ZnO Thin Films Prepared by Molecular Precursor and Sol–Gel Methods

Crystals (Basel), 2020-02, Vol.10 (2), p.132

2020

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CO2 and H2O Coadsorption and Reaction on the Low-Index Surfaces of Tantalum Nitride: A First-Principles DFT-D3 Investigation

Catalysts, 2020-10, Vol.10 (10), p.1217

Dzade, Nelson Y.

2020

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Ternary Cu2SnS3: Synthesis, Structure, Photoelectrochemical Activity, and Heterojunction Band Offset and Alignment

Chemistry of materials, 2021-03, Vol.33 (6), p.1983-1993

2021

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Adsorption of hydrazine on the perfect and defective copper (111) surface: A dispersion-corrected DFT study

Surface science, 2014-04, Vol.622, p.1-8

2014

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A Density Functional Theory Study of the Adsorption of Benzene on Hematite (α-Fe2O3) Surfaces

Minerals (Basel), 2014-02, Vol.4 (1), p.89-115

2014

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First-Principles Insights into the Interface Chemistry between 4‑Aminothiophenol and Zinc Phosphide (Zn3P2) Nanoparticles

ACS omega, 2020-01, Vol.5 (2), p.1025-1032

Dzade, Nelson Y

2020

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Implementing Dopant-Free Hole-Transporting Layers and Metal-Incorporated CsPbI2Br for Stable All-Inorganic Perovskite Solar Cells

ACS energy letters, 2021-02, Vol.6 (2), p.778-788

2021

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The Transfer Hydrogenation of Cinnamaldehyde Using Homogeneous Cobalt(II) and Nickel(II) (E)-1-(Pyridin-2-yl)-N-(3-(triethoxysilyl)propyl)methanimine and the Complexes Anchored on Fe3O4 Support as Pre-Catalysts: An Experimental and In Silico Approach

Molecules (Basel, Switzerland), 2023-01, Vol.28 (2), p.659

2023

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Unravelling the early oxidation mechanism of zinc phosphide (ZnP) surfaces by adsorbed oxygen and water: a first-principles DFT-D3 investigation

Physical chemistry chemical physics : PCCP, 2020-01, Vol.22 (3), p.1444-1456

Dzade, Nelson Y

2020

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Electronic Structure and Surface Properties of Copper Thiocyanate: A Promising Hole Transport Material for Organic Photovoltaic Cells

Materials, 2020-12, Vol.13 (24), p.5765

2020

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Experimental and Theoretical Investigation of the Structural and Opto‐electronic Properties of Fe‐Doped Lead‐Free Cs2AgBiCl6 Double Perovskite

Chemistry : a European journal, 2021-05, Vol.27 (26), p.7408-7417

2021

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Photocatalytic Degradation of Rhodamine B Dye and Hydrogen Evolution by Hydrothermally Synthesized NaBH4—Spiked ZnS Nanostructures

Frontiers in chemistry, 2022-04, Vol.10, p.835832-835832

2022

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Structures and Properties of As(OH)3 Adsorption Complexes on Hydrated Mackinawite (FeS) Surfaces: A DFT-D2 Study

Environmental science & technology, 2017-03, Vol.51 (6), p.3461-3470

2017

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Periodic DFT+U investigation of the bulk and surface properties of marcasite (FeS2)

Physical chemistry chemical physics : PCCP, 2017-10, Vol.19 (4), p.27478-27488

2017

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Adsorption and Desulfurization Mechanism of Thiophene on Layered FeS(001), (011), and (111) Surfaces: A Dispersion-Corrected Density Functional Theory Study

Journal of physical chemistry. C, 2018-01, Vol.122 (1), p.359-370

2018

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DFT + U Study of the Adsorption and Dissociation of Water on Clean, Defective, and Oxygen-Covered U3Si2{001}, {110}, and {111} Surfaces

Journal of physical chemistry. C, 2019-08, Vol.123 (32), p.19453-19467

2019

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ZnO/CuSCN Nano-Heterostructure as a Highly Efficient Field Emitter: a Combined Experimental and Theoretical Investigation

ACS omega, 2020-03, Vol.5 (12), p.6715-6724

2020

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High Stability and Long Cycle Life of Rechargeable Sodium-Ion Battery Using Manganese Oxide Cathode: A Combined Density Functional Theory (DFT) and Experimental Study

ACS applied materials & interfaces, 2021-03, Vol.13 (9), p.11433-11441

2021

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DFT and experimental investigations on the photocatalytic activities of NiO nanobelts for removal of organic pollutants

Journal of alloys and compounds, 2021-02, Vol.855, p.157337, Article 157337

2021

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Oxidation behaviour of U3Si2: an experimental and first principles investigation

Physical chemistry chemical physics : PCCP, 2018, Vol.2 (7), p.478-472

2018

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Regulated electrochemical performance of manganese oxide cathode for potassium-ion batteries: A combined experimental and first-principles density functional theory (DFT) investigation

Journal of colloid and interface science, 2023-03, Vol.633, p.886-896

2023

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Highly active methanol oxidation electrocatalyst based on 2D NiO porous nanosheets:a combined computational and experimental study

Electrochimica acta, 2021-10, Vol.394, p.139143, Article 139143

2021

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First-principles insights into the electronic structure, optical and band alignment properties of earth-abundant Cu2SrSnS4 solar absorber

First–Principles Investigation of the Structural, Elastic, Electronic, and Optical Properties of α– and β–SrZrS3: Implications for Photovoltaic Applications

The Origin of High Activity of Amorphous MoS2 in the Hydrogen Evolution Reaction

Structural and Optical Properties of ZnO Thin Films Prepared by Molecular Precursor and Sol–Gel Methods

CO2 and H2O Coadsorption and Reaction on the Low-Index Surfaces of Tantalum Nitride: A First-Principles DFT-D3 Investigation

Ternary Cu2SnS3: Synthesis, Structure, Photoelectrochemical Activity, and Heterojunction Band Offset and Alignment

Adsorption of hydrazine on the perfect and defective copper (111) surface: A dispersion-corrected DFT study

A Density Functional Theory Study of the Adsorption of Benzene on Hematite (α-Fe2O3) Surfaces

First-Principles Insights into the Interface Chemistry between 4‑Aminothiophenol and Zinc Phosphide (Zn3P2) Nanoparticles

Implementing Dopant-Free Hole-Transporting Layers and Metal-Incorporated CsPbI2Br for Stable All-Inorganic Perovskite Solar Cells

The Transfer Hydrogenation of Cinnamaldehyde Using Homogeneous Cobalt(II) and Nickel(II) (E)-1-(Pyridin-2-yl)-N-(3-(triethoxysilyl)propyl)methanimine and the Complexes Anchored on Fe3O4 Support as Pre-Catalysts: An Experimental and In Silico Approach

Unravelling the early oxidation mechanism of zinc phosphide (ZnP) surfaces by adsorbed oxygen and water: a first-principles DFT-D3 investigation

Electronic Structure and Surface Properties of Copper Thiocyanate: A Promising Hole Transport Material for Organic Photovoltaic Cells

Experimental and Theoretical Investigation of the Structural and Opto‐electronic Properties of Fe‐Doped Lead‐Free Cs2AgBiCl6 Double Perovskite

Photocatalytic Degradation of Rhodamine B Dye and Hydrogen Evolution by Hydrothermally Synthesized NaBH4—Spiked ZnS Nanostructures

Structures and Properties of As(OH)3 Adsorption Complexes on Hydrated Mackinawite (FeS) Surfaces: A DFT-D2 Study

Periodic DFT+U investigation of the bulk and surface properties of marcasite (FeS2)

Adsorption and Desulfurization Mechanism of Thiophene on Layered FeS(001), (011), and (111) Surfaces: A Dispersion-Corrected Density Functional Theory Study

DFT + U Study of the Adsorption and Dissociation of Water on Clean, Defective, and Oxygen-Covered U3Si2{001}, {110}, and {111} Surfaces

ZnO/CuSCN Nano-Heterostructure as a Highly Efficient Field Emitter: a Combined Experimental and Theoretical Investigation

High Stability and Long Cycle Life of Rechargeable Sodium-Ion Battery Using Manganese Oxide Cathode: A Combined Density Functional Theory (DFT) and Experimental Study

DFT and experimental investigations on the photocatalytic activities of NiO nanobelts for removal of organic pollutants

Oxidation behaviour of U3Si2: an experimental and first principles investigation

Regulated electrochemical performance of manganese oxide cathode for potassium-ion batteries: A combined experimental and first-principles density functional theory (DFT) investigation

Highly active methanol oxidation electrocatalyst based on 2D NiO porous nanosheets:a combined computational and experimental study

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