A Fortunelli

Affiliations

CNR-ICCOM, Consiglio Nazionale delle Ricerche, via G. Moruzzi 1, 56124, Pisa, Italy.

ORCID: 0000-0001-5337-4450

Publications (39)

Reaction Mechanisms, Kinetics, and Improved Catalysts for Ammonia Synthesis from Hierarchical High Throughput Catalyst Design.

Accounts of chemical research

Avec: Jon Fuller , Qi An , Alessandro Fortunelli , William A Goddard

Exploring the materials space in the smallest particle size range: from heterogeneous catalysis to electrocatalysis and photocatalysis.

Physical chemistry chemical physics : PCCP

Avec: Juraj Jašík , Alessandro Fortunelli , Štefan Vajda

Functionalized Amorphous Carbon Materials via Reactive Molecular Dynamics Simulations.

ACS applied materials & interfaces

Avec: Giorgio Conter , Susanna Monti , Giovanni Barcaro , William A Goddard , Alessandro Fortunelli

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

Physical chemistry chemical physics : PCCP

Avec: Giovanni Barcaro , Alessandro Fortunelli

Understanding Reaction Networks through Controlled Approach to Equilibrium Experiments Using Transient Methods.

Journal of the American Chemical Society

Avec: Yixiao Wang , Jin Qian , Zongtang Fang , M Ross Kunz , Gregory Yablonsky , Alessandro Fortunelli , William A Goddard Iii , Rebecca R Fushimi

Pristine graphene covalent functionalization with aromatic aziridines and their application in the sensing of volatile amines - an

RSC advances

Avec: Sabrine Baachaoui , Sarah Aldulaijan , Fayçal Raouafi , Rafaa Besbes , Luca Sementa , Alessandro Fortunelli , Noureddine Raouafi , Adnene Dhouib

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

The journal of physical chemistry letters

Avec: Qintao Sun , Yan Xiang , Yue Liu , Liang Xu , Tianle Leng , Yifan Ye , Alessandro Fortunelli , William A Goddard , Tao Cheng

Design of a fluorescent and clickable Ag

Nanoscale advances

Avec: Gaetano Campi , Lorenza Suber , Giuliana Righi , Ludovica Primitivo , Martina De Angelis , Daniela Caschera , Luciano Pilloni , Alessandra Del Giudice , Amedeo Palma , Mauro Satta , Alessandro Fortunelli , Luca Sementa

Dichroism of plasmonic chiral nanoalloys by rational design.

Journal of computational chemistry

Avec: Pierpaolo D'Antoni , Daniele Toffoli , Giovanna Fronzoni , Mauro Stener , Luca Sementa , Alessandro Fortunelli

Covalent surface modification of single-layer graphene-like BC6N nanosheets with reactive nitrenes for selective ammonia sensing via DFT modeling.

Nanotechnology

Avec: Sabrine Baachaoui , Rabiaa Hajlaoui , Sami Ben Aoun , Alessandro Fortunelli , Luca Sementa , Noureddine Raouafi

Pd doping, conformational, and charge effects on the dichroic response of a monolayer protected Au

Physical chemistry chemical physics : PCCP

Avec: Daniele Toffoli , Oscar Baseggio , Giovanna Fronzoni , Mauro Stener , Alessandro Fortunelli , Luca Sementa

Circularly Polarized Plasmons in Chiral Gold Nanowires via Quantum-Mechanical Design.

The journal of physical chemistry letters

Avec: Daniele Toffoli , Andrea Russi , Giovanna Fronzoni , Emanuele Coccia , Mauro Stener , Luca Sementa , Alessandro Fortunelli

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

Physical chemistry chemical physics : PCCP

Avec: Giovanni Barcaro , Alessandro Fortunelli

Coupling between Plasmonic and Molecular Excitations: TDDFT Investigation of an Ag-Nanorod/BODIPY-Dye Interaction.

The journal of physical chemistry. A

Avec: Marco Medves , Daniele Toffoli , Mauro Stener , Luca Sementa , Alessandro Fortunelli

The Conformational Dynamics of the Ligands Determines the Electronic Circular Dichroism of the Chiral Au

The journal of physical chemistry letters

Avec: M Monti , G Brancolini , E Coccia , D Toffoli , A Fortunelli , S Corni , M Aschi , M Stener

Mechanisms of the Oxygen Evolution Reaction on NiFe

ACS catalysis

Avec: Öyküm N Avcı , Luca Sementa , Alessandro Fortunelli

Atomistic mechanisms underlying plastic flow at ultralow yield stress in ductile carbon aerogels.

Nanoscale

Avec: Giorgio Conter , Kailu Xiao , Xianqian Wu , William A Goddard , Alessandro Fortunelli

Si-Doped Fe Catalyst for Ammonia Synthesis at Dramatically Decreased Pressures and Temperatures.

Journal of the American Chemical Society

Avec: Qi An , Molly Mcdonald , Alessandro Fortunelli , William A Goddard

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

Physical chemistry chemical physics : PCCP

Avec: Jon Fuller , Alessandro Fortunelli , William A Goddard , Qi An

Optical Activity of Metal Nanoclusters Deposited on Regular and Doped Oxide Supports from First-Principles Simulations.

Molecules (Basel, Switzerland)

Avec: Luca Sementa , Mauro Stener , Alessandro Fortunelli

Oxidation and de-alloying of PtMn particle models: a computational investigation.

Faraday discussions

Avec: Thantip Roongcharoen , Xin Yang , Shuang Han , Luca Sementa , Tejs Vegge , Heine Anton Hansen , Alessandro Fortunelli

Understanding Ionic Diffusion Mechanisms in Li

The journal of physical chemistry. C, Nanomaterials and interfaces

Avec: Maddalena D'Amore , Moon Young Yang , Tridip Das , Anna Maria Ferrari , Minho M Kim , Riccardo Rocca , Mauro Sgroi , Alessandro Fortunelli , William A Goddard

Combined experimental and computational study of the photoabsorption of the monodoped and nondoped nanoclusters Au

Physical chemistry chemical physics : PCCP

Avec: Pierpaolo D'Antoni , Luca Sementa , Sara Bonacchi , Mattia Reato , Flavio Maran , Alessandro Fortunelli , Mauro Stener

Machine-Learning-Accelerated DFT Conformal Sampling of Catalytic Processes.

Journal of chemical theory and computation

Avec: Thantip Roongcharoen , Giorgio Conter , Luca Sementa , Giacomo Melani , Alessandro Fortunelli

An efficient hybrid scheme for time dependent density functional theory.

The Journal of chemical physics

Avec: Marco Medves , Luca Sementa , Daniele Toffoli , Giovanna Fronzoni , Alessandro Fortunelli , Mauro Stener

Chiral Functionalization of an Atomically Precise Noble Metal Cluster: Insights into the Origin of Chirality and Photoluminescence.

ACS nano

Avec: Kumaranchira Ramankutty Krishnadas , Luca Sementa , Marco Medves , Alessandro Fortunelli , Mauro Stener , Alexandre Fürstenberg , Giovanna Longhi , Thomas Bürgi

The Missing Link: Au

Journal of the American Chemical Society

Avec: Naga Arjun Sakthivel , Masoud Shabaninezhad , Luca Sementa , Bokwon Yoon , Mauro Stener , Robert L Whetten , Guda Ramakrishna , Alessandro Fortunelli , Uzi Landman , Amala Dass

Laser-Beam-Patterned Topological Insulating States on Thin Semiconducting MoS_{2}.

Physical review letters

Avec: H Mine , A Kobayashi , T Nakamura , T Inoue , S Pakdel , D Marian , E Gonzalez-Marin , S Maruyama , S Katsumoto , A Fortunelli , J J Palacios , J Haruyama

Reaction intermediates during operando electrocatalysis identified from full solvent quantum mechanics molecular dynamics.

Proceedings of the National Academy of Sciences of the United States of America

Avec: Tao Cheng , Alessandro Fortunelli , William A Goddard

Plasmonic Circular Dichroism in Chiral Gold Nanowire Dimers.

Molecules (Basel, Switzerland)

Avec: Daniele Toffoli , Marco Medves , Giovanna Fronzoni , Emanuele Coccia , Mauro Stener , Luca Sementa , Alessandro Fortunelli

Diverse Phases of Carbonaceous Materials from Stochastic Simulations.

ACS nano

Avec: Susanna Monti , Giovanni Barcaro , William A Goddard , Alessandro Fortunelli

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

ACS nano

Avec: Qi An , Molly McDonald , Alessandro Fortunelli , William A Goddard

Predictive optical photoabsorption of Ag

The Journal of chemical physics

Avec: Marco Medves , Luca Sementa , Daniele Toffoli , Giovanna Fronzoni , Kumaranchira Ramankutty Krishnadas , Thomas Bürgi , Sara Bonacchi , Tiziano Dainese , Flavio Maran , Alessandro Fortunelli , Mauro Stener

An augmented (multi-descriptor) grouping algorithm to optimize chemical ordering in nanoalloys.

Physical chemistry chemical physics : PCCP

Avec: Davide Fioravanti , Giovanni Barcaro , Alessandro Fortunelli

Predictions of Chemical Shifts for Reactive Intermediates in CO

ACS applied materials & interfaces

Avec: Hao Yang , Fabio Ribeiro Negreiros , Qintao Sun , Miao Xie , Luca Sementa , Mauro Stener , Yifan Ye , Alessandro Fortunelli , William A Goddard , Tao Cheng

Cyclohexane Oxidative Dehydrogenation on Graphene-Oxide-Supported Cobalt Ferrite Nanohybrids: Effect of Dynamic Nature of Active Sites on Reaction Selectivity.

ACS catalysis

Avec: Shashikant A Kadam , Stefania Sandoval , Zdeněk Bastl , Karolína Simkovičová , Libor Kvítek , Juraj Jašík , Joanna Elżbieta Olszówka , Stanislav Valtera , Mykhailo Vaidulych , Jaroslava Morávková , Petr Sazama , David Kubička , Arnaud Travert , Jeroen A van Bokhoven , Alessandro Fortunelli , Armin Kleibert , Martin Kalbáč , Štefan Vajda

A Resolution of Identity Technique to Speed up TDDFT with Hybrid Functionals: Implementation and Application to the Magic Cluster Series Au

The journal of physical chemistry. A

Avec: Pierpaolo D'Antoni , Marco Medves , Daniele Toffoli , Alessandro Fortunelli , Mauro Stener , Lucas Visscher

Substitutional p-Type Doping in NbS

Advanced materials (Deerfield Beach, Fla.)

Avec: Zhenyu Wang , Mukesh Tripathi , Zahra Golsanamlou , Poonam Kumari , Giuseppe Lovarelli , Fabrizio Mazziotti , Demetrio Logoteta , Gianluca Fiori , Luca Sementa , Guilherme Migliato Marega , Hyun Goo Ji , Yanfei Zhao , Aleksandra Radenovic , Giuseppe Iannaccone , Alessandro Fortunelli , Andras Kis

What Contributes to the Measured Chiral Optical Response of the Glutathione-Protected Au

ACS nano

Avec: Marta Monti , María Francisca Matus , Sami Malola , Alessandro Fortunelli , Massimiliano Aschi , Mauro Stener , Hannu Häkkinen

Réseau de co-auteurs

Alessandro Fortunelli 37 collaborations

Luca Sementa 19 collaborations

Mauro Stener 14 collaborations

William A Goddard 11 collaborations

Daniele Toffoli 8 collaborations

Giovanna Fronzoni 6 collaborations

Marco Medves 6 collaborations

Giovanni Barcaro 5 collaborations

Qi An 4 collaborations

Giorgio Conter 3 collaborations

Tao Cheng 3 collaborations

Pierpaolo D'Antoni 3 collaborations

Jon Fuller 2 collaborations

Juraj Jašík 2 collaborations

Štefan Vajda 2 collaborations

Susanna Monti 2 collaborations

Sabrine Baachaoui 2 collaborations

Noureddine Raouafi 2 collaborations

Qintao Sun 2 collaborations

Yifan Ye 2 collaborations

Emanuele Coccia 2 collaborations

Thantip Roongcharoen 2 collaborations

Sara Bonacchi 2 collaborations

Flavio Maran 2 collaborations

Kumaranchira Ramankutty Krishnadas 2 collaborations

Thomas Bürgi 2 collaborations

Yixiao Wang 1 collaboration

Jin Qian 1 collaboration

Zongtang Fang 1 collaboration

M Ross Kunz 1 collaboration

Gregory Yablonsky 1 collaboration

William A Goddard Iii 1 collaboration

Rebecca R Fushimi 1 collaboration

Sarah Aldulaijan 1 collaboration

Fayçal Raouafi 1 collaboration

Rafaa Besbes 1 collaboration

Adnene Dhouib 1 collaboration

Yan Xiang 1 collaboration

Yue Liu 1 collaboration

Liang Xu 1 collaboration

Tianle Leng 1 collaboration

Gaetano Campi 1 collaboration

Lorenza Suber 1 collaboration

Giuliana Righi 1 collaboration

Ludovica Primitivo 1 collaboration

Martina De Angelis 1 collaboration

Daniela Caschera 1 collaboration

Luciano Pilloni 1 collaboration

Alessandra Del Giudice 1 collaboration

Amedeo Palma 1 collaboration

Mauro Satta 1 collaboration

Rabiaa Hajlaoui 1 collaboration

Sami Ben Aoun 1 collaboration

Oscar Baseggio 1 collaboration

Andrea Russi 1 collaboration

M Monti 1 collaboration

G Brancolini 1 collaboration

E Coccia 1 collaboration

D Toffoli 1 collaboration

S Corni 1 collaboration

M Aschi 1 collaboration

M Stener 1 collaboration

Öyküm N Avcı 1 collaboration

Kailu Xiao 1 collaboration

Xianqian Wu 1 collaboration

Molly Mcdonald 1 collaboration

Xin Yang 1 collaboration

Shuang Han 1 collaboration

Tejs Vegge 1 collaboration

Heine Anton Hansen 1 collaboration

Maddalena D'Amore 1 collaboration

Moon Young Yang 1 collaboration

Tridip Das 1 collaboration

Anna Maria Ferrari 1 collaboration

Minho M Kim 1 collaboration

Riccardo Rocca 1 collaboration

Mauro Sgroi 1 collaboration

Mattia Reato 1 collaboration

Giacomo Melani 1 collaboration

Alexandre Fürstenberg 1 collaboration

Giovanna Longhi 1 collaboration

Naga Arjun Sakthivel 1 collaboration

Masoud Shabaninezhad 1 collaboration

Bokwon Yoon 1 collaboration

Robert L Whetten 1 collaboration

Guda Ramakrishna 1 collaboration

Uzi Landman 1 collaboration

Amala Dass 1 collaboration

H Mine 1 collaboration

A Kobayashi 1 collaboration

T Nakamura 1 collaboration

T Inoue 1 collaboration

S Pakdel 1 collaboration

D Marian 1 collaboration

E Gonzalez-Marin 1 collaboration

S Maruyama 1 collaboration

S Katsumoto 1 collaboration

J J Palacios 1 collaboration

J Haruyama 1 collaboration

Molly McDonald 1 collaboration

Tiziano Dainese 1 collaboration

Davide Fioravanti 1 collaboration

Hao Yang 1 collaboration

Fabio Ribeiro Negreiros 1 collaboration

Miao Xie 1 collaboration

Shashikant A Kadam 1 collaboration

Stefania Sandoval 1 collaboration

Zdeněk Bastl 1 collaboration

Karolína Simkovičová 1 collaboration

Libor Kvítek 1 collaboration

Joanna Elżbieta Olszówka 1 collaboration

Stanislav Valtera 1 collaboration

Mykhailo Vaidulych 1 collaboration

Jaroslava Morávková 1 collaboration

Petr Sazama 1 collaboration

David Kubička 1 collaboration

Arnaud Travert 1 collaboration

Jeroen A van Bokhoven 1 collaboration

Armin Kleibert 1 collaboration

Martin Kalbáč 1 collaboration

Lucas Visscher 1 collaboration

Zhenyu Wang 1 collaboration

Mukesh Tripathi 1 collaboration

Zahra Golsanamlou 1 collaboration

Poonam Kumari 1 collaboration

Giuseppe Lovarelli 1 collaboration

Fabrizio Mazziotti 1 collaboration

Demetrio Logoteta 1 collaboration

Gianluca Fiori 1 collaboration

Guilherme Migliato Marega 1 collaboration

Hyun Goo Ji 1 collaboration

Yanfei Zhao 1 collaboration

Aleksandra Radenovic 1 collaboration

Giuseppe Iannaccone 1 collaboration

Andras Kis 1 collaboration

Marta Monti 1 collaboration

María Francisca Matus 1 collaboration

Sami Malola 1 collaboration

Massimiliano Aschi 1 collaboration

Hannu Häkkinen 1 collaboration