Publications by authors named "Luca Sementa"

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Extrapolation Techniques in Database Construction for Machine-Learning Potentials: Achieving Subchemical Accuracy in Sampling Conformal Funnels in Catalytic Processes.
Thantip Roongcharoen, Giorgio Conter, Giacomo Melani, Luca Sementa, Alessandro Fortunelli

J Chem Theory Comput· November 2025

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Ammonia Evolution in Glycine Pyrolysis via Ionic-Pair Reaction Mechanisms.
Jacopo Lupi, Thantip Roongcharoen, Luca Sementa, Francesca Cicogna, Alessandro Nanni

J Am Chem Soc· August 2025

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Revolutionizing Ammonia Synthesis: FeCoNiAlSi High-Entropy Alloy Catalyst for Low-Pressure, Low-Temperature Applications.
Yidi Shen, Luca Sementa, Duane D Johnson, Alessandro Fortunelli, Qi An

J Am Chem Soc· April 2025

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Machine-Learning-Accelerated DFT Conformal Sampling of Catalytic Processes.
Thantip Roongcharoen, Giorgio Conter, Luca Sementa, Giacomo Melani, Alessandro Fortunelli

J Chem Theory Comput· November 2024

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Unraveling the Source of Self-Induced Diastereomeric Anisochronism in Chiral Dipeptides.
Fabio Spiaggia, Federica Aiello, Luca Sementa, Jean-Marc Campagne, Renata Marcia de Figueiredo

Chemistry· October 2024

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Dichroism of plasmonic chiral nanoalloys by rational design.
Pierpaolo D'Antoni, Daniele Toffoli, Giovanna Fronzoni, Mauro Stener, Luca Sementa

J Comput Chem· July 2024

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Covalent surface modification of single-layer graphene-like BCN nanosheets with reactive nitrenes for selective ammonia sensing via DFT modeling.
Sabrine Baachaoui, Rabiaa Hajlaoui, Sami Ben Aoun, Alessandro Fortunelli, Luca Sementa

Nanotechnology· July 2024

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Combined experimental and computational study of the photoabsorption of the monodoped and nondoped nanoclusters AuPt(SR), AgPt(SR), and Ag(SR).
Pierpaolo D'Antoni, Luca Sementa, Sara Bonacchi, Mattia Reato, Flavio Maran

Phys Chem Chem Phys· June 2024

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Substitutional p-Type Doping in NbS -MoS Lateral Heterostructures Grown by MOCVD.
Zhenyu Wang, Mukesh Tripathi, Zahra Golsanamlou, Poonam Kumari, Giuseppe Lovarelli, Luca Sementa

Adv Mater· April 2023

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Oxidation and de-alloying of PtMn particle models: a computational investigation.
Thantip Roongcharoen, Xin Yang, Shuang Han, Luca Sementa, Tejs Vegge

Faraday Discuss· January 2023

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Coupling between Plasmonic and Molecular Excitations: TDDFT Investigation of an Ag-Nanorod/BODIPY-Dye Interaction.
Marco Medves, Daniele Toffoli, Mauro Stener, Luca Sementa, Alessandro Fortunelli

J Phys Chem A· September 2022

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Mechanisms of the Oxygen Evolution Reaction on NiFeO and CoFeO Inverse-Spinel Oxides.
Öyküm N Avcı, Luca Sementa, Alessandro Fortunelli

ACS Catal· August 2022

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Plasmonic Circular Dichroism in Chiral Gold Nanowire Dimers.
Daniele Toffoli, Marco Medves, Giovanna Fronzoni, Emanuele Coccia, Mauro Stener, Luca Sementa

Molecules· December 2021

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Optical Activity of Metal Nanoclusters Deposited on Regular and Doped Oxide Supports from First-Principles Simulations.
Luca Sementa, Mauro Stener, Alessandro Fortunelli

Molecules· November 2021

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Predictive optical photoabsorption of AgAu(DMBT) via efficient TDDFT simulations.
Marco Medves, Luca Sementa, Daniele Toffoli, Giovanna Fronzoni, Kumaranchira Ramankutty Krishnadas

J Chem Phys· August 2021

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Circularly Polarized Plasmons in Chiral Gold Nanowires via Quantum-Mechanical Design.
Daniele Toffoli, Andrea Russi, Giovanna Fronzoni, Emanuele Coccia, Mauro Stener, Luca Sementa

J Phys Chem Lett· July 2021

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Predictions of Chemical Shifts for Reactive Intermediates in CO Reduction under Conditions.
Hao Yang, Fabio Ribeiro Negreiros, Qintao Sun, Miao Xie, Luca Sementa

ACS Appl Mater Interfaces· July 2021

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Design of a fluorescent and clickable Ag(SRN) nanocluster platform: synthesis, modeling and self-assembling.
Gaetano Campi, Lorenza Suber, Giuliana Righi, Ludovica Primitivo, Martina De Angelis, Luca Sementa

Nanoscale Adv· May 2021

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Pristine graphene covalent functionalization with aromatic aziridines and their application in the sensing of volatile amines - an investigation.
Sabrine Baachaoui, Sarah Aldulaijan, Fayçal Raouafi, Rafaa Besbes, Luca Sementa

RSC Adv· February 2021

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The Missing Link: Au(SPh-Bu) Janus Nanoparticle with Molecular and Bulk-Metal-like Properties.
Naga Arjun Sakthivel, Masoud Shabaninezhad, Luca Sementa, Bokwon Yoon, Mauro Stener

J Am Chem Soc· September 2020

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Chiral Functionalization of an Atomically Precise Noble Metal Cluster: Insights into the Origin of Chirality and Photoluminescence.
Kumaranchira Ramankutty Krishnadas, Luca Sementa, Marco Medves, Alessandro Fortunelli, Mauro Stener

ACS Nano· August 2020

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An efficient hybrid scheme for time dependent density functional theory.
Marco Medves, Luca Sementa, Daniele Toffoli, Giovanna Fronzoni, Alessandro Fortunelli

J Chem Phys· May 2020

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Core Shell Investigation of 2-nitroimidazole.
Paola Bolognesi, Vincenzo Carravetta, Luca Sementa, Giovanni Barcaro, Susanna Monti

Front Chem· April 2019

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Modeling Nucleation and Growth of ZnO Nanoparticles in a Low Temperature Plasma by Reactive Dynamics.
Giovanni Barcaro, Susanna Monti, Luca Sementa, Vincenzo Carravetta

J Chem Theory Comput· March 2019

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Experimental and theoretical elucidation of catalytic pathways in TiO-initiated prebiotic polymerization.
Giovanni Barcaro, Luca Sementa, Vincenzo Carravetta, Taka-Aki Yano, Masahiko Hara

Phys Chem Chem Phys· March 2019

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