Lista de obras - Alessandro Fortunelli - Dominio Público Uruguay

2D oxides on metal materials: concepts, status, and perspectives

scientific article published on 22 May 2019

A first-principles theoretical approach to heterogeneous nanocatalysis.

artículo científico publicado en 2011

A new time-dependent density-functional method for molecular plasmonics: Formalism, implementation, and the Au144(SH)60case study

All-atom molecular dynamics simulations of multiphase segregated polyurea under quasistatic, adiabatic, uniaxial compression

artículo científico publicado en 2016

Alloying Effects on the Optical Properties of Ag–Au Nanoclusters from TDDFT Calculations

article

Alumina-supported sub-nanometer Pt10 clusters: amorphization and role of the support material in a highly active CO oxidation catalyst

artículo científico publicado en 2017

An efficient hybrid scheme for time dependent density functional theory

artículo científico publicado en 2020

Analogy between homogeneous and heterogeneous catalysis by subnanometer metal clusters: Ethylene oxidation on Ag trimers supported on MgO(1 0 0)

artículo científico publicado en 2015

Atomically precise Au144(SR)60 nanoclusters (R = Et, Pr) are capped by 12 distinct ligand types of 5-fold equivalence and display gigantic diastereotopic effects

artículo científico publicado en 2018

Atomistic and Electronic Structure Methods for Nanostructured Oxide Interfaces

artículo científico publicado en 2016

Au133(SPh-tBu)52 Nanomolecules: X-ray Crystallography, Optical, Electrochemical, and Theoretical Analysis

artículo científico publicado en 2015

Au21S(SAdm)15: An Anisotropic Gold Nanomolecule. Optical and Photoluminescence Spectroscopy and First-Principles Theoretical Analysis

artículo científico publicado en 2017

Au21S(SAdm)15: Crystal Structure, Mass Spectrometry, Optical Spectroscopy, and First-Principles Theoretical Analysis

Au24(SAdm)16 Nanomolecules: X-ray Crystal Structure, Theoretical Analysis, Adaptability of Adamantane Ligands to Form Au23(SAdm)16 and Au25(SAdm)16, and Its Relation to Au25(SR)18

article

Au279(SR)84: The Smallest Gold Thiolate Nanocrystal That Is Metallic and the Birth of Plasmon

artículo científico publicado en 2018

Au36(SePh)24 nanomolecules: synthesis, optical spectroscopy and theoretical analysis

artículo científico publicado en 2018

Au38(SPh)24: Au38 Protected with Aromatic Thiolate Ligands.

artículo científico publicado en 2017

Bimetallic Ag-Pt sub-nanometer supported clusters as highly efficient and robust oxidation catalysts

artículo científico publicado en 2017

Catalytic activity of Pt38 in the oxygen reduction reaction from first-principles simulations

artículo científico publicado en 2016

Chemical properties of two-dimensional oxide systems: Adsorption of (WO 3 ) 3 clusters on CuWO 4

artículo científico publicado en 2015

Comment on “(Au–Ag)144(SR)60alloy nanomolecules” by C. Kumara and A. Dass, Nanoscale, 2011,3, 3064

article

Communication: Striking dependence of diffusion kinetics in Ag–Cu nanoalloys upon composition and quantum effects

artículo científico publicado en 2014

Controlling the Shapes of Nanoparticles by Dopant-Induced Enhancement of Chemisorption and Catalytic Activity: Application to Fe-Based Ammonia Synthesis

artículo científico publicado en 2020

Core Size Interconversions of Au30(S-tBu)18 and Au36(SPhX)24

artículo científico publicado en 2017

Core-Size Conversion of Au38(SCH2CH2Ph)24 to Au30(S–tBu)18 Nanomolecules

artículo científico publicado en 2017

Correction to “Magnetic Ordering in Gold Nanoclusters”

artículo científico publicado en 2017

Crystal Structure and Theoretical Analysis of Green Gold Au30(S-tBu)18 Nanomolecules and Their Relation to Au30S(S-tBu)18

article

DFT study of the structures and energetics of 98-atom AuPd clusters

artículo científico publicado en 2012

Designing ligand-enhanced optical absorption of thiolated gold nanoclusters

article

Diffusion of adatoms and small clusters on magnesium oxide surfaces ⬇️

artículo científico publicado el 11 de junio de 2009

Does enhanced oxygen activation always facilitate CO oxidation on gold clusters?

artículo científico publicado en 2015

Electrical properties of graphene-metal contacts

artículo científico publicado en 2017

Erratum: "Intense fluorescence of Au20" [J. Chem. Phys. 147, 074301 (2017)].

artículo científico publicado en 2017

Exploring the energy landscape of Pt x Au 115−x nanoalloys

artículo científico publicado en 2015

Extension of the Time-Dependent Density Functional Complex Polarizability Algorithm to Circular Dichroism: Implementation and Applications to Ag8 and Au38(SC2H4C6H5)24

Gate-Tunable Atomically Thin Lateral MoS2 Schottky Junction Patterned by Electron Beam.

artículo científico publicado en 2016

Global optimization of bimetallic cluster structures. II. Size-matched Ag-Pd, Ag-Au, and Pd-Pt systems

artículo científico publicado en 2005

Growth-Induced Strain in Chemical Vapor Deposited Monolayer MoS2 : Experimental and Theoretical Investigation

artículo científico publicado en 2017

High-Performance 2D p-Type Transistors Based on GaSe Layers: An Ab Initio Study

article

Hydrogen evolution reaction (HER) on Au@Ag ultrananoclusters as electro-catalysts

artículo científico publicado en 2018

Individual Component Map of Rotatory Strength and Rotatory Strength Density Plots As Analysis Tools of Circular Dichroism Spectra of Complex Systems

artículo científico publicado en 2018

Intense fluorescence of Au20.

artículo científico publicado en 2017

Kinetics of chemical ordering in a Ag-Pt nanoalloy particle via first-principles simulations ⬇️

artículo científico publicado el 21 de noviembre de 2012

Lattice Strain Defects in a Ceria Nanolayer

artículo científico publicado en 2016

Ligand Structure Determines Nanoparticles' Atomic Structure, Metal-Ligand Interface and Properties

Ligand-Enhanced Optical Response of Gold Nanomolecules and Its Fragment Projection Analysis: The Case of Au30(SR)18

Machine Learning Predicts the X-ray Photoelectron Spectroscopy of the Solid Electrolyte Interface of Lithium Metal Battery

artículo científico publicado en 2022

Magnetic Ordering in Gold Nanoclusters

artículo científico publicado en 2017

Nanoscale Domain Structure and Defects in a 2-D WO3 Layer on Pd(100)

artículo científico publicado en 2016

Optical Properties of Au Nanoclusters from TD-DFT Calculations

Optical Properties of Pt and Ag–Pt Nanoclusters from TDDFT Calculations: Plasmon Suppression by Pt Poisoning

Optical Properties of Silver Nanoshells from Time-Dependent Density Functional Theory Calculations

Optical absorption of (Ag-Au)133(SCH3)52 bimetallic monolayer-protected clusters

artículo científico publicado en 2016

Optical properties of nanoalloys

artículo científico publicado en 2015

Optimizing the oxygen evolution reaction for electrochemical water oxidation by tuning solvent properties

artículo científico publicado en 2015

Organosoluble Au102(SPh)44 Nanomolecules: Synthesis, Isolation, Compositional Assignment, Core Conversion, Optical Spectroscopy, Electrochemistry, and Theoretical Analysis

artículo científico publicado en 2015

Pd doping, conformational, and charge effects on the dichroic response of a monolayer protected Au38(SR)24 nanocluster

Perspective: Size selected clusters for catalysis and electrochemistry.

artículo científico publicado en 2018

Photoabsorption of Icosahedral Noble Metal Clusters: An Efficient TDDFT Approach to Large-Scale Systems

Principles of Optical Spectroscopy of Aromatic Alloy Nanomolecules: Au36–xAgx(SPh-tBu)24

QM-Mechanism-Based Hierarchical High-Throughput in Silico Screening Catalyst Design for Ammonia Synthesis

artículo científico publicado en 2018

Reaction Mechanism and Kinetics for Ammonia Synthesis on the Fe(111) Surface

scientific article published on 11 May 2018

Reaction mechanism and kinetics for ammonia synthesis on the Fe(211) reconstructed surface

artículo científico publicado en 2019

Size-dependent selectivity and activity of silver nanoclusters in the partial oxidation of propylene to propylene oxide and acrolein: A joint experimental and theoretical study

Stacking and interlayer electron transport in MoS2

artículo científico publicado en 2018

Structure of Ag clusters Grown on Fs-Defect Sites of an MgO(1 0 0) surface

scientific article published on 01 January 2007

Structures of metal nanoparticles adsorbed on MgO(001). II. Pt and Pd.

artículo científico publicado en 2009

Structure–Property Relationship and Chemical Aspects of Oxide–Metal Hybrid Nanostructures ⬇️

artículo científico publicado el 13 de diciembre de 2012

TDDFT Study of the Optical Spectra of Free and Supported Binary Coinage Metal Hexamers: Effect of Doping and Support

artículo científico publicado en 2018

Temperature and Doping Effect on Thermal Conductivity of Copper–Gold Icosahedral Bimetallic Nanoclusters and Bulk Structures

artículo científico publicado en 2015

The Missing Link: Au191(SPh-tBu)66 Janus Nanoparticle with Molecular and Bulk-Metal-like Properties

artículo científico publicado en 2020

The atomistic origin of the extraordinary oxygen reduction activity of Pt3Ni7 fuel cell catalysts.

artículo científico publicado en 2015

The quantum mechanics derived atomistic mechanism underlying the acceleration of catalytic CO oxidation on Pt(110) by surface acoustic waves

artículo científico publicado en 2016

Tracking thermally-activated transformations in a nanostructured metal/oxide/metal system

artículo científico publicado en 2011

Transformation of Au144(SCH2CH2Ph)60 to Au133(SPh-tBu)52 Nanomolecules: Theoretical and Experimental Study

artículo científico publicado en 2015

Two-Dimensional Iron Tungstate: A Ternary Oxide Layer With Honeycomb Geometry.

artículo científico publicado en 2016

Two-dimensional iron oxide bi-and trilayer structures on Pd(100)

artículo científico publicado en 2016

Ultrafine jagged platinum nanowires enable ultrahigh mass activity for the oxygen reduction reaction

artículo científico publicado en 2016

Ultralow Specific Contact Resistivity in Metal-Graphene Junctions via Contact Engineering

artículo científico publicado en 2018

Lista de obras de Alessandro Fortunelli

2D oxides on metal materials: concepts, status, and perspectives

A first-principles theoretical approach to heterogeneous nanocatalysis.

A new time-dependent density-functional method for molecular plasmonics: Formalism, implementation, and the Au144(SH)60case study

All-atom molecular dynamics simulations of multiphase segregated polyurea under quasistatic, adiabatic, uniaxial compression

Alloying Effects on the Optical Properties of Ag–Au Nanoclusters from TDDFT Calculations

Alumina-supported sub-nanometer Pt10 clusters: amorphization and role of the support material in a highly active CO oxidation catalyst

An efficient hybrid scheme for time dependent density functional theory

Analogy between homogeneous and heterogeneous catalysis by subnanometer metal clusters: Ethylene oxidation on Ag trimers supported on MgO(1 0 0)

Atomically precise Au144(SR)60 nanoclusters (R = Et, Pr) are capped by 12 distinct ligand types of 5-fold equivalence and display gigantic diastereotopic effects

Atomistic and Electronic Structure Methods for Nanostructured Oxide Interfaces

Au133(SPh-tBu)52 Nanomolecules: X-ray Crystallography, Optical, Electrochemical, and Theoretical Analysis

Au21S(SAdm)15: An Anisotropic Gold Nanomolecule. Optical and Photoluminescence Spectroscopy and First-Principles Theoretical Analysis

Au21S(SAdm)15: Crystal Structure, Mass Spectrometry, Optical Spectroscopy, and First-Principles Theoretical Analysis

Au24(SAdm)16 Nanomolecules: X-ray Crystal Structure, Theoretical Analysis, Adaptability of Adamantane Ligands to Form Au23(SAdm)16 and Au25(SAdm)16, and Its Relation to Au25(SR)18

Au279(SR)84: The Smallest Gold Thiolate Nanocrystal That Is Metallic and the Birth of Plasmon

Au36(SePh)24 nanomolecules: synthesis, optical spectroscopy and theoretical analysis

Au38(SPh)24: Au38 Protected with Aromatic Thiolate Ligands.

Bimetallic Ag-Pt sub-nanometer supported clusters as highly efficient and robust oxidation catalysts

Catalytic activity of Pt38 in the oxygen reduction reaction from first-principles simulations

Chemical properties of two-dimensional oxide systems: Adsorption of (WO 3 ) 3 clusters on CuWO 4

Comment on “(Au–Ag)144(SR)60alloy nanomolecules” by C. Kumara and A. Dass, Nanoscale, 2011,3, 3064

Communication: Striking dependence of diffusion kinetics in Ag–Cu nanoalloys upon composition and quantum effects

Controlling the Shapes of Nanoparticles by Dopant-Induced Enhancement of Chemisorption and Catalytic Activity: Application to Fe-Based Ammonia Synthesis

Core Size Interconversions of Au30(S-tBu)18 and Au36(SPhX)24

Core-Size Conversion of Au38(SCH2CH2Ph)24 to Au30(S–tBu)18 Nanomolecules

Correction to “Magnetic Ordering in Gold Nanoclusters”

Crystal Structure and Theoretical Analysis of Green Gold Au30(S-tBu)18 Nanomolecules and Their Relation to Au30S(S-tBu)18

DFT study of the structures and energetics of 98-atom AuPd clusters

Designing ligand-enhanced optical absorption of thiolated gold nanoclusters

Diffusion of adatoms and small clusters on magnesium oxide surfaces ⬇️

Does enhanced oxygen activation always facilitate CO oxidation on gold clusters?

Electrical properties of graphene-metal contacts

Erratum: "Intense fluorescence of Au20" [J. Chem. Phys. 147, 074301 (2017)].

Exploring the energy landscape of Pt x Au 115−x nanoalloys

Extension of the Time-Dependent Density Functional Complex Polarizability Algorithm to Circular Dichroism: Implementation and Applications to Ag8 and Au38(SC2H4C6H5)24

Gate-Tunable Atomically Thin Lateral MoS2 Schottky Junction Patterned by Electron Beam.

Global optimization of bimetallic cluster structures. II. Size-matched Ag-Pd, Ag-Au, and Pd-Pt systems

Growth-Induced Strain in Chemical Vapor Deposited Monolayer MoS2 : Experimental and Theoretical Investigation

High-Performance 2D p-Type Transistors Based on GaSe Layers: An Ab Initio Study

Hydrogen evolution reaction (HER) on Au@Ag ultrananoclusters as electro-catalysts

Individual Component Map of Rotatory Strength and Rotatory Strength Density Plots As Analysis Tools of Circular Dichroism Spectra of Complex Systems

Intense fluorescence of Au20.

Kinetics of chemical ordering in a Ag-Pt nanoalloy particle via first-principles simulations ⬇️

Lattice Strain Defects in a Ceria Nanolayer

Ligand Structure Determines Nanoparticles' Atomic Structure, Metal-Ligand Interface and Properties

Ligand-Enhanced Optical Response of Gold Nanomolecules and Its Fragment Projection Analysis: The Case of Au30(SR)18

Machine Learning Predicts the X-ray Photoelectron Spectroscopy of the Solid Electrolyte Interface of Lithium Metal Battery

Magnetic Ordering in Gold Nanoclusters

Nanoscale Domain Structure and Defects in a 2-D WO3 Layer on Pd(100)

Optical Properties of Au Nanoclusters from TD-DFT Calculations

Optical Properties of Pt and Ag–Pt Nanoclusters from TDDFT Calculations: Plasmon Suppression by Pt Poisoning

Optical Properties of Silver Nanoshells from Time-Dependent Density Functional Theory Calculations

Optical absorption of (Ag-Au)133(SCH3)52 bimetallic monolayer-protected clusters

Optical properties of nanoalloys

Optimizing the oxygen evolution reaction for electrochemical water oxidation by tuning solvent properties

Organosoluble Au102(SPh)44 Nanomolecules: Synthesis, Isolation, Compositional Assignment, Core Conversion, Optical Spectroscopy, Electrochemistry, and Theoretical Analysis

Pd doping, conformational, and charge effects on the dichroic response of a monolayer protected Au38(SR)24 nanocluster

Perspective: Size selected clusters for catalysis and electrochemistry.

Photoabsorption of Icosahedral Noble Metal Clusters: An Efficient TDDFT Approach to Large-Scale Systems

Principles of Optical Spectroscopy of Aromatic Alloy Nanomolecules: Au36–xAgx(SPh-tBu)24

QM-Mechanism-Based Hierarchical High-Throughput in Silico Screening Catalyst Design for Ammonia Synthesis

Reaction Mechanism and Kinetics for Ammonia Synthesis on the Fe(111) Surface

Reaction mechanism and kinetics for ammonia synthesis on the Fe(211) reconstructed surface

Size-dependent selectivity and activity of silver nanoclusters in the partial oxidation of propylene to propylene oxide and acrolein: A joint experimental and theoretical study

Stacking and interlayer electron transport in MoS2

Structure of Ag clusters Grown on Fs-Defect Sites of an MgO(1 0 0) surface

Structures of metal nanoparticles adsorbed on MgO(001). II. Pt and Pd.

Structure–Property Relationship and Chemical Aspects of Oxide–Metal Hybrid Nanostructures ⬇️

TDDFT Study of the Optical Spectra of Free and Supported Binary Coinage Metal Hexamers: Effect of Doping and Support

Temperature and Doping Effect on Thermal Conductivity of Copper–Gold Icosahedral Bimetallic Nanoclusters and Bulk Structures

The Missing Link: Au191(SPh-tBu)66 Janus Nanoparticle with Molecular and Bulk-Metal-like Properties

The atomistic origin of the extraordinary oxygen reduction activity of Pt3Ni7 fuel cell catalysts.

The quantum mechanics derived atomistic mechanism underlying the acceleration of catalytic CO oxidation on Pt(110) by surface acoustic waves

Tracking thermally-activated transformations in a nanostructured metal/oxide/metal system

Transformation of Au144(SCH2CH2Ph)60 to Au133(SPh-tBu)52 Nanomolecules: Theoretical and Experimental Study

Two-Dimensional Iron Tungstate: A Ternary Oxide Layer With Honeycomb Geometry.

Two-dimensional iron oxide bi-and trilayer structures on Pd(100)

Ultrafine jagged platinum nanowires enable ultrahigh mass activity for the oxygen reduction reaction

Ultralow Specific Contact Resistivity in Metal-Graphene Junctions via Contact Engineering