Search filters

List of works by Alessandro Fortunelli

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

scientific article published on 22 May 2019

A first-principles theoretical approach to heterogeneous nanocatalysis.

scientific article published on 7 November 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

article

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

scientific article published in 2017

An efficient hybrid scheme for time dependent density functional theory

scientific article published on 01 May 2020

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

scientific article published in May 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

scientific article published on 07 November 2018

Atomistic and Electronic Structure Methods for Nanostructured Oxide Interfaces

scientific article published in 2016

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

scientific article published on 02 April 2015

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

scientific article published on 3 January 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

scientific article published on 01 March 2018

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

scientific article published on 01 May 2018

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

scientific article

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

scientific article published on 14 December 2017

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

article

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

scientific article published in October 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

article

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

scientific article published on 23 December 2020

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

scientific article published on 30 June 2017

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

scientific article published on 5 July 2017

Correction to “Magnetic Ordering in Gold Nanoclusters”

scientific article published on 13 July 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

scientific article published on 5 December 2012

Designing ligand-enhanced optical absorption of thiolated gold nanoclusters

article

Diffusion of adatoms and small clusters on magnesium oxide surfaces ⬇️

scientific article published on June 11, 2009

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

scientific article published on 27 September 2015

Electrical properties of graphene-metal contacts

scientific article published on 11 July 2017

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

scientific article

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

scientific article published in December 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.

scientific article published on 6 May 2016

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

scientific article published in May 2005

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

scientific article published on 13 April 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

scientific article published on 01 September 2018

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

scientific article published on 28 June 2018

Intense fluorescence of Au20.

scientific article published in August 2017

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

scientific article published on November 21, 2012

Lattice Strain Defects in a Ceria Nanolayer

scientific article published on 18 March 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

scientific article published in 2022

Magnetic Ordering in Gold Nanoclusters

scientific article published on 12 June 2017

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

scientific article published on 8 December 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

scientific article published in October 2016

Optical properties of nanoalloys

scientific article published on 15 April 2015

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

scientific article

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

article

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.

scientific article published in March 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

scientific article published on 10 December 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

scientific article published on 21 May 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

scientific article published on 4 September 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.

scientific article published in May 2009

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

scientific article published on December 13, 2012

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

scientific article published on 19 September 2018

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

scientific article published on 26 March 2015

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

scientific article published on 03 September 2020

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

scientific article published on 29 April 2015

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

scientific article published in 2016

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

scientific article published on 30 August 2011

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

scientific article

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

scientific article published on 24 March 2016

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

scientific article published in March 2016

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

scientific article

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

scientific article published on 26 November 2018

Paulina is supported by:

About Paulina

Help