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2025

Computational Materials Science, 249, 2025 doi:10.1016/j.commatsci.2025.113677

Thermodynamic properties of fcc lead: A scalar and fully relativistic first principle study

Thakur Balaram, Gong Xuejun, Dal Corso Andrea
Nanoscale, 2025 doi:10.1039/d4nr03766a

Influence of zinc oxide nanoparticles on the carbon accumulation on silver exposed to carbon dioxide hydrogenation reaction conditions

Leidinger Paul Maurice, Panighel Mirco, Sushkevich Vitaly L., Piseri Paolo, Podest� Alessandro, van Bokhoven Jeroen A., Artiglia Luca
Chemical Science, 2025 doi:10.1039/d4sc07550a

Competing pathways to aromaticity governed by amine dehydrogenation and metal-organic complexation in on-surface synthesis

Lombana Andr�s, Chaunchaiyakul Songpol, Chuzel Olivier, Hagebaum-Reignier Denis, Parrain Jean-Luc, Bocquet Franck, Nony Laurent, Loppacher Christian, Bondino Federica, Magnano Elena, Imada Hiroshi, Kazuma Emiko, Kim Yousoo, Giovanelli Luca, Clair Sylvain
Angewandte Chemie - International Edition, 64-11, 2025 doi:10.1002/anie.202421757

CO Adsorption on a Single-Atom Catalyst Stably Embedded in Graphene

Perilli Daniele, Chesnyak Valeria, Ugolotti Aldo, Panighel Mirco, Vigneri Stefano, Armillotta Francesco, Naderasli Pardis, Stredansky Matus, Schied Monika, Lacovig Paolo, Lizzit Silvano, Cepek Cinzia, Comelli Giovanni, Brune Harald, Africh Cristina, Di Valentin Cristiana
Journal of Physical Chemistry C, 129-2:1475 � 1484, 2025 doi:10.1021/acs.jpcc.4c06855

Electronic Structure and Charge Dynamics at the Tri-pyrene Boroxine-Gold Interface

Toffoli Daniele, Lentini Campallegio Claudio, Pistillo Simone, Micheloni Simone, Schio Luca, Tormen Massimo, Floreano Luca, Costantini Roberto, Dell�Angela Martina, Morgante Alberto, Fronzoni Giovanna, Stener Mauro, Cossaro Albano
Electrochimica Acta, 513, 2025 doi:10.1016/j.electacta.2024.145534

Degradation of a-MnO2 in Zn-air battery gas-diffusion electrodes: An investigation based on chemical-state mapping

Bozzini Benedetto, Alleva Alessandro, Bonanni Valentina, Ciancio Regina, Kourousias George, Guzzi Francesco, Rajak Piu, Gianoncelli Alessandra
Chemistry - A European Journal, 31-5, 2025 doi:10.1002/chem.202403570

Nanohybrids of 2D Black Phosphorus with Phthalocyanines: Role of Interfacial Interactions in Heterostructure Development

Scittarelli Doriana, Coiai Serena, Cicogna Francesca, Legnaioli Stefano, Dell'Angela Martina, Verdini Alberto, Costantini Roberto, Serrano-Ruiz Manuel, Passaglia Elisa, Caporali Maria
Computer Physics Communications, 308, 2025 doi:10.1016/j.cpc.2024.109439

An alternative GPU acceleration for a pseudopotential plane-waves density functional theory code with applications to metallic systems

Gong Xuejun, Dal Corso Andrea
Journal of Alloys and Compounds, 1010, 2025 doi:10.1016/j.jallcom.2024.177211

Structural and magnetic properties of high magnetization FexCo100-x nanoparticles investigated at the nanoscale: Unveiling the origin of the observed anisotropy

Gutiérrez Jon, Vadillo Virginia, Puente Inés, Mondelli Claudia, Capron Marie, Alonso Javier, Orue Iñaki, Lázpita Patricia, Garitaonandia Joseba S., Muro Izaskun Gil de, Baroni Tommaso, D'Acapito Francesco, Insausti Maite
Surface Science, 753, 2025 doi:10.1016/j.susc.2024.122652

Graphene on Ni surfaces: A personal journey

Africh Cristina, Peressi Maria, Comelli Giovanni
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