Lista de obras - Nelson Y Dzade - Dominio Público Uruguay

A DFT+U investigation of hydrogen adsorption on the LaFeO3(010) surface

artículo científico publicado en 2017

A density functional theory study of arsenic immobilization by the Al(III)-modified zeolite clinoptilolite

artículo científico publicado en 2016

Ab initio investigation of O2 adsorption on Ca-doped LaMnO3 cathodes in solid oxide fuel cells

artículo científico publicado en 2018

Activation and dissociation of CO2 on the (001), (011), and (111) surfaces of mackinawite (FeS): A dispersion-corrected DFT study.

artículo científico publicado en 2015

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

artículo científico publicado en 2017

Adsorption of methylamine on mackinawite (FES) surfaces: a density functional theory study

artículo científico publicado en 2013

CO2 activation and dissociation on the low miller index surfaces of pure and Ni-coated iron metal: a DFT study.

artículo científico publicado en 2017

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

artículo científico publicado en 2019

DFT-D2 simulations of water adsorption and dissociation on the low-index surfaces of mackinawite (FeS)

artículo científico publicado en 2016

Density functional theory characterization of the structures of H3AsO3 and H3AsO4 adsorption complexes on ferrihydrite

artículo científico publicado en 2018

Enhanced Field Emission Properties of Au/SnSe Nano-heterostructure: A Combined Experimental and Theoretical Investigation

artículo científico publicado en 2020

Enhanced Photoresponse of FeS2 Films: The Role of Marcasite-Pyrite Phase Junctions

artículo científico publicado en 2016

Enhancing the electrocatalytic activity of 2H-WS2 for hydrogen evolution via defect engineering

artículo científico publicado en 2019

First-Principles Density Functional Theory Characterisation of the Adsorption Complexes of H3AsO3 on Cobalt Ferrite (Fe2CoO4) Surfaces

artículo científico publicado en 2021

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

artículo científico publicado en 2020

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

artículo científico publicado en 2020

First-principles DFT insights into the structural, elastic, and optoelectronic properties of α and β-ZnP2: implications for photovoltaic applications

artículo científico publicado en 2019

Influence of Inorganic Solution Components on Lithium Carbonate Crystal Growth

scientific article published on 04 November 2019

Interface Structure and Band Alignment of CZTS/CdS Heterojunction: An Experimental and First-Principles DFT Investigation

scientific article published on 05 December 2019

Oxidation behaviour of U3Si2: an experimental and first principles investigation

artículo científico publicado en 2018

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

artículo científico publicado en 2017

Reactivity of CO2 on the surfaces of magnetite (Fe3O4), greigite (Fe3S4) and mackinawite (FeS).

artículo científico publicado en 2018

Silicene and transition metal based materials: prediction of a two-dimensional piezomagnet ⬇️

artículo científico publicado el 25 de agosto de 2010

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

artículo científico publicado en 2017

Surface and shape modification of mackinawite (FeS) nanocrystals by cysteine adsorption: a first-principles DFT-D2 study.

artículo científico publicado en 2016

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

scientific article published on 08 August 2019

The surface chemistry of NO(x) on mackinawite (FeS) surfaces: a DFT-D2 study.

artículo científico publicado en 2014

Unraveling the Role of Lithium in Enhancing the Hydrogen Evolution Activity of MoS2: Intercalation versus Adsorption

scientific article published on 27 June 2019

Unravelling the early oxidation mechanism of zinc phosphide (Zn3P2) surfaces by adsorbed oxygen and water: a first-principles DFT-D3 investigation

artículo científico publicado en 2019

Lista de obras de Nelson Y Dzade

A DFT+U investigation of hydrogen adsorption on the LaFeO3(010) surface

A density functional theory study of arsenic immobilization by the Al(III)-modified zeolite clinoptilolite

Ab initio investigation of O2 adsorption on Ca-doped LaMnO3 cathodes in solid oxide fuel cells

Activation and dissociation of CO2 on the (001), (011), and (111) surfaces of mackinawite (FeS): A dispersion-corrected DFT study.

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

Adsorption of methylamine on mackinawite (FES) surfaces: a density functional theory study

CO2 activation and dissociation on the low miller index surfaces of pure and Ni-coated iron metal: a DFT study.

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

DFT-D2 simulations of water adsorption and dissociation on the low-index surfaces of mackinawite (FeS)

Density functional theory characterization of the structures of H3AsO3 and H3AsO4 adsorption complexes on ferrihydrite

Enhanced Field Emission Properties of Au/SnSe Nano-heterostructure: A Combined Experimental and Theoretical Investigation

Enhanced Photoresponse of FeS2 Films: The Role of Marcasite-Pyrite Phase Junctions

Enhancing the electrocatalytic activity of 2H-WS2 for hydrogen evolution via defect engineering

First-Principles Density Functional Theory Characterisation of the Adsorption Complexes of H3AsO3 on Cobalt Ferrite (Fe2CoO4) Surfaces

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

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

First-principles DFT insights into the structural, elastic, and optoelectronic properties of α and β-ZnP2: implications for photovoltaic applications

Influence of Inorganic Solution Components on Lithium Carbonate Crystal Growth

Interface Structure and Band Alignment of CZTS/CdS Heterojunction: An Experimental and First-Principles DFT Investigation

Oxidation behaviour of U3Si2: an experimental and first principles investigation

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

Reactivity of CO2 on the surfaces of magnetite (Fe3O4), greigite (Fe3S4) and mackinawite (FeS).

Silicene and transition metal based materials: prediction of a two-dimensional piezomagnet ⬇️

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

Surface and shape modification of mackinawite (FeS) nanocrystals by cysteine adsorption: a first-principles DFT-D2 study.

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

The surface chemistry of NO(x) on mackinawite (FeS) surfaces: a DFT-D2 study.

Unraveling the Role of Lithium in Enhancing the Hydrogen Evolution Activity of MoS2: Intercalation versus Adsorption

Unravelling the early oxidation mechanism of zinc phosphide (Zn3P2) surfaces by adsorbed oxygen and water: a first-principles DFT-D3 investigation