Search Results - "Barcaro, Giovanni"

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 by Crasto, David, Barcaro, Giovanni, Stener, Mauro, Sementa, Luca, Fortunelli, Alessandro, Dass, Amala

“…Here we present the crystal structure, experimental and theoretical characterization of a Au24(SAdm)16 nanomolecule. The composition was verified by X-ray…”
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Atomic-Level Understanding for the Enhanced Generation of Hydrogen Peroxide by the Introduction of an Aryl Amino Group in Polymeric Carbon Nitrides by Zhang, Tong, Schilling, Waldemar, Khan, Shahid Ullah, Ching, H. Y. Vincent, Lu, Can, Chen, Jianhong, Jaworski, Aleksander, Barcaro, Giovanni, Monti, Susanna, De Wael, Karolien, Slabon, Adam, Das, Shoubhik

“…Heterogeneous catalysts are often “black boxes” due to the insufficient understanding of the detailed mechanisms at the catalytic sites. An atomic-level…”
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Structural Refinement of Carbimazole by NMR Crystallography by Scarperi, Andrea, Barcaro, Giovanni, Pajzderska, Aleksandra, Martini, Francesca, Carignani, Elisa, Geppi, Marco

“…The characterization of the three-dimensional structure of solids is of major importance, especially in the pharmaceutical field. In the present work, NMR…”
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Characterization of the adsorption dynamics of trisodium citrate on gold in water solution by Monti, Susanna, Barcaro, Giovanni, Sementa, Luca, Carravetta, Vincenzo, Ågren, Hans

“…Molecular dynamics simulations (MDs) based on a reactive force field (ReaxFF) are carried out to investigate typical adsorption modes of trisodium citrate…”
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Alloying Effects on the Optical Properties of Ag–Au Nanoclusters from TDDFT Calculations by Barcaro, Giovanni, Broyer, Michel, Durante, Nicola, Fortunelli, Alessandro, Stener, Mauro

“…The optical properties of alloyed Ag–Au 147-atom cuboctahedral nanoclusters are theoretically investigated as a function of composition and chemical ordering…”
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Organosoluble Au102(SPh)44 Nanomolecules: Synthesis, Isolation, Compositional Assignment, Core Conversion, Optical Spectroscopy, Electrochemistry, and Theoretical Analysis by Rambukwella, Milan, Sementa, Luca, Barcaro, Giovanni, Fortunelli, Alessandro, Dass, Amala

“…Characterization of p-mercaptobenzoic acid (p-MBA) protected Au102(p-MBA)44 nanomolecules has been so far limited by its water-soluble ligand system. In this…”
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Bimetallic Ag‐Pt Sub‐nanometer Supported Clusters as Highly Efficient and Robust Oxidation Catalysts by Negreiros, Fabio R., Halder, Avik, Yin, Chunrong, Singh, Akansha, Barcaro, Giovanni, Sementa, Luca, Tyo, Eric C., Pellin, Michael J., Bartling, Stephan, Meiwes‐Broer, Karl‐Heinz, Seifert, Sönke, Sen, Prasenjit, Nigam, Sandeep, Majumder, Chiranjib, Fukui, Nobuyuki, Yasumatsu, Hisato, Vajda, Stefan, Fortunelli, Alessandro

“…A combined experimental and theoretical investigation of Ag‐Pt sub‐nanometer clusters as heterogeneous catalysts in the CO→CO2 reaction (COox) is presented…”
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Homogeneous Nucleation of Graphitic Nanostructures from Carbon Chains on Ni(111) by Cheng, Daojian, Barcaro, Giovanni, Charlier, Jean-Christophe, Hou, Marc, Fortunelli, Alessandro

“…The structure, energetics, and mobility of carbon aggregates up to 10 atoms on the Ni(111) surface are investigated via first-principles simulations. Chain…”
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Transformation of Au144(SCH2CH2Ph)60 to Au133(SPh‑tBu)52 Nanomolecules: Theoretical and Experimental Study by Nimmala, Praneeth Reddy, Theivendran, Shevanuja, Barcaro, Giovanni, Sementa, Luca, Kumara, Chanaka, Jupally, Vijay Reddy, Apra, Edoardo, Stener, Mauro, Fortunelli, Alessandro, Dass, Amala

“…Ultrastable gold nanomolecule Au144(SCH2CH2Ph)60 upon etching with excess tert-butylbenzenethiol undergoes a core-size conversion and compositional change to…”
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Unfolding the structural stability of nanoalloys via symmetry-constrained genetic algorithm and neural network potential by Han, Shuang, Barcaro, Giovanni, Fortunelli, Alessandro, Lysgaard, Steen, Vegge, Tejs, Hansen, Heine Anton

“…The structural stability of nanoalloys is a challenging research subject due to the complexity of size, shape, composition, and chemical ordering. The genetic…”
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Metal Tungstates at the Ultimate Two-Dimensional Limit: Fabrication of a CuWO4 Nanophase by Denk, Martin, Kuhness, David, Wagner, Margareta, Surnev, Svetlozar, Negreiros, Fabio R, Sementa, Luca, Barcaro, Giovanni, Vobornik, Ivana, Fortunelli, Alessandro, Netzer, Falko P

“…Metal tungstates (with general formula MWO4) are functional materials with a high potential for a diverse set of applications ranging from low-dimensional…”
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Phosphorene and Black Phosphorus: The 31P NMR View by Martini, Francesca, Borsacchi, Silvia, Barcaro, Giovanni, Caporali, Maria, Vanni, Matteo, Serrano-Ruiz, Manuel, Geppi, Marco, Peruzzini, Maurizio, Calucci, Lucia

“…This work aims at characterizing for the first time the 31P spin interactions determining the nuclear magnetic resonance (NMR) properties of solid black…”
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A Magic Pd−Ag Binary Cluster on the Fs-Defected MgO(100) Surface by Barcaro, Giovanni, Fortunelli, Alessandro

“…The structure of Pd1Ag N clusters (N = 1−8), both in the gas-phase and adsorbed on an Fs-center of an MgO(100) terrace, is investigated via a…”
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Lattice Strain Defects in a Ceria Nanolayer by Ma, Liying, Doudin, Nassar, Surnev, Svetlozar, Barcaro, Giovanni, Sementa, Luca, Fortunelli, Alessandro, Netzer, Falko P.

“…An ultrathin two-dimensional CeO2 (ceria) phase on a Cu(110) surface has been fabricated and fully characterized by high-resolution scanning tunneling…”
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Molecularly Imprinted Nanoparticles towards MMP9 for Controlling Cardiac ECM after Myocardial Infarction: A Predictive Experimental-Computational Chemistry Investigation by Villano, Anthea, Barcaro, Giovanni, Monti, Susanna, Barbani, Niccoletta, Rizzo, Antonio, Rossin, Daniela, Rastaldo, Raffaella, Giachino, Claudia, Cristallini, Caterina

“…The recent advances in nanotechnology are revolutionizing preventive and therapeutic approaches to treating cardiovascular diseases. Controlling the…”
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Interface Effects on the Magnetism of CoPt-Supported Nanostructures by Barcaro, Giovanni, Sementa, Luca, Negreiros, Fabio R, Ferrando, Riccardo, Fortunelli, Alessandro

“…The magnetism of CoPt nanostructures supported on the MgO(100) surface is investigated via first-principles simulations using 1D models. Nanostructures with…”
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Atomistic Modelling of Si Nanoparticles Synthesis by Barcaro, Giovanni, Monti, Susanna, Sementa, Luca, Carravetta, Vincenzo

“…Silicon remains the most important material for electronic technology. Presently, some efforts are focused on the use of Si nanoparticles-not only for saving…”
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Reactive force field simulations of silicon clusters by Barcaro, Giovanni, Carravetta, Vincenzo, Sementa, Luca, Monti, Susanna

“…The fast and continuous growth of multidisciplinary approaches, consisting of the combination of various experimental techniques and computational methods…”
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A Mixed Structural Motif in 34-Atom Pd−Pt Clusters by Paz-Borbón, Lauro Oliver, Johnston, Roy L, Barcaro, Giovanni, Fortunelli, Alessandro

“…Global optimizations via a genetic algorithm using the Gupta empirical potential are performed on 34-atom Pd−Pt binary clusters, finding a complex crossover…”
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Structural Motifs of Bimetallic Pt101―xAux Nanoclusters by DESSENS-FELIX, Maribel, PACHECO-CONTRERAS, Rafael, BARCARO, Giovanni, SEMENTA, Luca, FORTUNELLI, Alessandro, POSADA-AMARILLAS, Alvaro

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