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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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Reduction of Carbon Dioxide to Formate at Low Overpotential Using a Superbase Ionic Liquid

Angewandte Chemie (International ed.), 2015-11, Vol.54 (47), p.14164-14168

International ed. in English, 2015

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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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Strongly-Confined CsPbBr 3 Perovskite Quantum Dots with Ultralow Trap Density and Narrow Size Distribution for Efficient Pure-Blue Light-Emitting Diodes

Small (Weinheim an der Bergstrasse, Germany), 2024-04, p.e2400885

2024

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Strongly-Confined CsPbBr3 Perovskite Quantum Dots with Ultralow Trap Density and Narrow Size Distribution for Efficient Pure-Blue Light-Emitting Diodes

Small (Weinheim an der Bergstrasse, Germany), 2024-04, p.e2400885-e2400885

2024

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CuO Surfaces and CO2 Activation: A Dispersion-Corrected DFT+U Study

Journal of physical chemistry. C, 2016-02, Vol.120 (4), p.2198-2214

2016

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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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Towards a morphology of cobalt nanoparticles: size and strain effects

Nanotechnology, 2020-05, Vol.31 (19), p.195711-195711

2020

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DFT+U study of the structures and properties of the actinide dioxides

Journal of nuclear materials, 2017-08, Vol.492, p.269-278

2017

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A highly reactive precursor in the iron sulfide system

Nature communications, 2018-08, Vol.9 (1), p.3125-7, Article 3125

2018

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Computational Study of NaVOPO4 Polymorphs as Cathode Materials for Na-Ion Batteries: Diffusion, Electronic Properties, and Cation-Doping Behavior

Journal of physical chemistry. C, 2018-11, Vol.122 (45), p.25829-25836

2018

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

Philosophical transactions of the Royal Society of London. Series A: Mathematical, physical, and engineering sciences, 2018-01, Vol.376 (2110), p.1-17

2018

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Density Functional Theory Study of the Adsorption of Hydrazine on the Perfect and Defective Copper (100), (110), and (111) Surfaces

Journal of physical chemistry. C, 2014-11, Vol.118 (45), p.26103-26114

2014

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Understanding the role of zinc dithiocarbamate complexes as single source precursors to ZnS nanomaterials

Nanoscale advances, 2020-02, Vol.2 (2), p.798-87

2020

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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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Development of 2‑in‑1 Sensors for the Safety Assessment of Lithium-Ion Batteries via Early Detection of Vapors Produced by Electrolyte Solvents

ACS applied materials & interfaces, 2023-06, Vol.15 (22), p.27340-27356

2023

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A DFT Study of Alkaline Earth Metal-Doped FAPbI3 (111) and (100) Surfaces

Molecules (Basel, Switzerland), 2023-01, Vol.28 (1), p.372

2023

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First Steps towards Understanding the Non-Linear Impact of Mg on Calcite Solubility: A Molecular Dynamics Study

Minerals (Basel), 2021-04, Vol.11 (4), p.407

2021

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Tautomerization of Phenol at the External Lewis Acid Sites of Scandium‑, Iron- and Gallium-Substituted Zeolite MFI

Journal of physical chemistry. C, 2019-04, Vol.123 (13), p.7604-7614

2019

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Adsorbate-Induced Segregation of Cobalt from PtCo Nanoparticles: Modeling Au Doping and Core AuCo Alloying for the Improvement of Fuel Cell Cathode Catalysts

Journal of physical chemistry. C, 2020-08, Vol.124 (33), p.18321-18334

2020

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A Perspective on Modelling Metallic Magnetic Nanoparticles in Biomedicine: From Monometals to Nanoalloys and Ligand-Protected Particles

Materials, 2021-06, Vol.14 (13), p.3611

2021

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A Density Functional Theory Study of the Physico-Chemical Properties of Alkali Metal Titanate Perovskites for Solar Cell Applications

Molecules (Basel, Switzerland), 2024-07, Vol.29 (14), p.3355

2024

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Catalytic Dissociation of Water on the (001), (011), and (111) Surfaces of Violarite, FeNi2S4: A DFT-D2 Study

Journal of physical chemistry. C, 2014-01, Vol.118 (4), p.1958-1967

2014

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Molecular Dynamics Simulation of the Early Stages of Nucleation of Hydroxyapatite at a Collagen Template

Crystal growth & design, 2012-02, Vol.12 (2), p.756-763

2012

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A Review of Theoretical Studies on Carbon Monoxide Hydrogenation via Fischer–Tropsch Synthesis over Transition Metals

Molecules (Basel, Switzerland), 2023-09, Vol.28 (18), p.6525

2023

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

Reduction of Carbon Dioxide to Formate at Low Overpotential Using a Superbase Ionic Liquid

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

Strongly-Confined CsPbBr 3 Perovskite Quantum Dots with Ultralow Trap Density and Narrow Size Distribution for Efficient Pure-Blue Light-Emitting Diodes

Strongly-Confined CsPbBr3 Perovskite Quantum Dots with Ultralow Trap Density and Narrow Size Distribution for Efficient Pure-Blue Light-Emitting Diodes

CuO Surfaces and CO2 Activation: A Dispersion-Corrected DFT+U Study

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

Towards a morphology of cobalt nanoparticles: size and strain effects

DFT+U study of the structures and properties of the actinide dioxides

A highly reactive precursor in the iron sulfide system

Computational Study of NaVOPO4 Polymorphs as Cathode Materials for Na-Ion Batteries: Diffusion, Electronic Properties, and Cation-Doping Behavior

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

Density Functional Theory Study of the Adsorption of Hydrazine on the Perfect and Defective Copper (100), (110), and (111) Surfaces

Understanding the role of zinc dithiocarbamate complexes as single source precursors to ZnS nanomaterials

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

Development of 2‑in‑1 Sensors for the Safety Assessment of Lithium-Ion Batteries via Early Detection of Vapors Produced by Electrolyte Solvents

A DFT Study of Alkaline Earth Metal-Doped FAPbI3 (111) and (100) Surfaces

First Steps towards Understanding the Non-Linear Impact of Mg on Calcite Solubility: A Molecular Dynamics Study

Tautomerization of Phenol at the External Lewis Acid Sites of Scandium‑, Iron- and Gallium-Substituted Zeolite MFI

Adsorbate-Induced Segregation of Cobalt from PtCo Nanoparticles: Modeling Au Doping and Core AuCo Alloying for the Improvement of Fuel Cell Cathode Catalysts

A Perspective on Modelling Metallic Magnetic Nanoparticles in Biomedicine: From Monometals to Nanoalloys and Ligand-Protected Particles

A Density Functional Theory Study of the Physico-Chemical Properties of Alkali Metal Titanate Perovskites for Solar Cell Applications

Catalytic Dissociation of Water on the (001), (011), and (111) Surfaces of Violarite, FeNi2S4: A DFT-D2 Study

Molecular Dynamics Simulation of the Early Stages of Nucleation of Hydroxyapatite at a Collagen Template

A Review of Theoretical Studies on Carbon Monoxide Hydrogenation via Fischer–Tropsch Synthesis over Transition Metals

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