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Incorporation of P5+ and P3− from phosphate precursor in TiO2:P coatings produced by PEO: XPS and DFT study

Surface & coatings technology, 2021-09, Vol.421, p.127437, Article 127437

2021

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Molecular dynamics simulations of the temperature effect in the hardness on Cr and CrN films

Applied surface science, 2012-03, Vol.258 (10), p.4473-4477

2012

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DFT study of hydrogen adsorption on Ni/graphene

Applied surface science, 2018-07, Vol.447, p.254-260

2018

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Nanostructured carbons modified with nickel as potential novel reversible hydrogen storage materials: Effects of nickel particle size

Microporous and mesoporous materials, 2019-01, Vol.273, p.50-59

2019

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Confined Iron Nanoparticles on Mesoporous Ordered Silica for Fischer–Tropsch Synthesis

Topics in catalysis, 2019-09, Vol.62 (12-16), p.1086-1095

2019

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Influence of coadsorbed H in CO dissociation and CHn formation on Fe(100): A DFT study

Applied surface science, 2015-08, Vol.346, p.438-442

2015

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Influence of coadsorbed H in CO dissociation and CH n formation on Fe(100): A DFT study

Applied surface science, 2015-08, Vol.346, p.438-442

2015

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Diffusion of hydrogen, carbon and oxygen in the presence of hydrogen coadsorbed onto iron surfaces

Journal of molecular structure, 2022-05, Vol.1255, p.132397, Article 132397

2022

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Study of the incorporation of S in TiO2/SO42− Coatings produced by PEO process through XPS and DFT

Applied surface science, 2022-10, Vol.599, p.153811, Article 153811

2022

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Dissociative adsorption of H2 on metal cluster and (111) surface of Ag, Co, Cu and Ru

Chemical physics, 2022-07, Vol.559, p.111546, Article 111546

2022

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Adsorption and dissociation of CO on metal clusters

Materials today communications, 2020-09, Vol.24, p.101158, Article 101158

2020

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Direct versus hydrogen-assisted dissociation of CO on iron surfaces: Kinetic Monte Carlo and microkinetic modeling

Journal of molecular structure, 2020-02, Vol.1201, p.127188, Article 127188

2020

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Corrigendum to “Nanostructured carbons modified with nickel as potential novel reversible hydrogen storage materials: Effects of nickel particle size” [Microporous and Mesoporous Materials 273 (2019) 50–59]

Microporous and mesoporous materials, 2019-05, Vol.279, p.456-456

2019

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Impact of the duty cycle on the morphology and photocatalytic properties of S-TiO2 obtained by plasma electrolytic oxidation to treat real electroplating wastewater contaminated with Cr6

Journal of environmental chemical engineering, 2023-10, Vol.11 (5), p.110246, Article 110246

2023

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Experimental and theoretical study of Cr(VI) photoreduction and adsorption onto SO42−-doped TiO2 obtained by plasma electrolytic oxidation

Materials today chemistry, 2023-07, Vol.31, p.101620, Article 101620

2023

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Molecular dynamics simulation of the nanoindentation process in Cr/CrN and (Cr/CrN)2 thin films

Contemporary Engineering Sciences, 2018, Vol.11 (93), p.4617-4635

2018

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Simulation of band structure for CrN lattices by using a 3D array of range-limited circularly symmetric attractive potential

Superlattices and microstructures, 2008-05, Vol.43 (5), p.559-563

2008

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Finite elements modeling of multilayers of Cr/CrN

Microelectronics, 2008-11, Vol.39 (11), p.1336-1338

2008

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DFT Study of Hydrogen-Assisted Dissociation of CO by HCO, COH, and HCOH Formation on Fe(100)

Journal of physical chemistry. C, 2016-05, Vol.120 (20), p.10830-10837

2016

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DFT study of adsorption and diffusion of atomic hydrogen on metal surfaces

Applied surface science, 2017-10, Vol.420, p.1-8

2017

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DFT Study of adsorption and diffusion of H2O and related species on Cu(100) surfaces

Surface science, 2021-12, Vol.714, p.1, Article 121920

2021

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Adsorption and diffusion of O atoms on metallic (100) surfaces. Cluster and periodic slab approaches

Computational and theoretical chemistry, 2022-02, Vol.1208, p.113556, Article 113556

2022

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Ab initio calculations of lithium titanates related to anodes of lithium-ion batteries

The Journal of physics and chemistry of solids, 2020-06, Vol.141, p.109405, Article 109405

2020

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Influence of Pressure and Temperature on the Flexible Behavior of Iron-Based MIL-53 with the CO2 Host: A Comprehensive Experimental and DFT Study

ACS omega, 2024-05, Vol.9 (20), p.21930-21938

2024

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Effect of Hydrogen in Adsorption and Direct Dissociation of CO on Fe (100) Surface: A DFT Study

American journal of analytical chemistry, 2015, Vol.6 (1), p.38-46

2015

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Incorporation of P5+ and P3− from phosphate precursor in TiO2:P coatings produced by PEO: XPS and DFT study

Molecular dynamics simulations of the temperature effect in the hardness on Cr and CrN films

DFT study of hydrogen adsorption on Ni/graphene

Nanostructured carbons modified with nickel as potential novel reversible hydrogen storage materials: Effects of nickel particle size

Confined Iron Nanoparticles on Mesoporous Ordered Silica for Fischer–Tropsch Synthesis

Influence of coadsorbed H in CO dissociation and CHn formation on Fe(100): A DFT study

Influence of coadsorbed H in CO dissociation and CH n formation on Fe(100): A DFT study

Diffusion of hydrogen, carbon and oxygen in the presence of hydrogen coadsorbed onto iron surfaces

Study of the incorporation of S in TiO2/SO42− Coatings produced by PEO process through XPS and DFT

Dissociative adsorption of H2 on metal cluster and (111) surface of Ag, Co, Cu and Ru

Adsorption and dissociation of CO on metal clusters

Direct versus hydrogen-assisted dissociation of CO on iron surfaces: Kinetic Monte Carlo and microkinetic modeling

Corrigendum to “Nanostructured carbons modified with nickel as potential novel reversible hydrogen storage materials: Effects of nickel particle size” [Microporous and Mesoporous Materials 273 (2019) 50–59]

Impact of the duty cycle on the morphology and photocatalytic properties of S-TiO2 obtained by plasma electrolytic oxidation to treat real electroplating wastewater contaminated with Cr6

Experimental and theoretical study of Cr(VI) photoreduction and adsorption onto SO42−-doped TiO2 obtained by plasma electrolytic oxidation

Molecular dynamics simulation of the nanoindentation process in Cr/CrN and (Cr/CrN)2 thin films

Simulation of band structure for CrN lattices by using a 3D array of range-limited circularly symmetric attractive potential

Finite elements modeling of multilayers of Cr/CrN

DFT Study of Hydrogen-Assisted Dissociation of CO by HCO, COH, and HCOH Formation on Fe(100)

DFT study of adsorption and diffusion of atomic hydrogen on metal surfaces

DFT Study of adsorption and diffusion of H2O and related species on Cu(100) surfaces

Adsorption and diffusion of O atoms on metallic (100) surfaces. Cluster and periodic slab approaches

Ab initio calculations of lithium titanates related to anodes of lithium-ion batteries

Influence of Pressure and Temperature on the Flexible Behavior of Iron-Based MIL-53 with the CO2 Host: A Comprehensive Experimental and DFT Study

Effect of Hydrogen in Adsorption and Direct Dissociation of CO on Fe (100) Surface: A DFT Study

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