Data-driven simulation and characterisation of gold nanoparticle melting von Zeni, Claudio, Rossi, Kevin, Pavloudis, Theodore, Kioseoglou, Joseph, de Gironcoli, Stefano, Palmer, Richard E., Baletto, Francesca

Volltext

A systematic approach to generating accurate neural network potentials: the case of carbon von Shaidu, Yusuf, Küçükbenli, Emine, Lot, Ruggero, Pellegrini, Franco, Kaxiras, Efthimios, de Gironcoli, Stefano

Volltext

Substrate doping: A strategy for enhancing reactivity on gold nanocatalysts by tuning sp bands von Mammen, Nisha, de Gironcoli, Stefano, Narasimhan, Shobhana

Volltext

Optically driven plasmons in graphene/hBN van der Waals heterostructures: simulating s-SNOM measurements von Golenić, Neven, de Gironcoli, Stefano, Despoja, Vito

Volltext

Quantum ESPRESSO toward the exascale von Giannozzi, Paolo, Baseggio, Oscar, Bonfà, Pietro, Brunato, Davide, Car, Roberto, Carnimeo, Ivan, Cavazzoni, Carlo, de Gironcoli, Stefano, Delugas, Pietro, Ferrari Ruffino, Fabrizio, Ferretti, Andrea, Marzari, Nicola, Timrov, Iurii, Urru, Andrea, Baroni, Stefano

Volltext

Compact atomic descriptors enable accurate predictions via linear models von Zeni, Claudio, Rossi, Kevin, Glielmo, Aldo, de Gironcoli, Stefano

Volltext

Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions von Miceli, Giacomo, de Gironcoli, Stefano, Pasquarello, Alfredo

Volltext

Reproducibility in density functional theory calculations of solids von Lejaeghere, Kurt, Bihlmayer, Gustav, Björkman, Torbjörn, Blaha, Peter, Blügel, Stefan, Blum, Volker, Caliste, Damien, Castelli, Ivano E., Clark, Stewart J., Dal Corso, Andrea, de Gironcoli, Stefano, Deutsch, Thierry, Dewhurst, John Kay, Di Marco, Igor, Draxl, Claudia, Dułak, Marcin, Eriksson, Olle, Flores-Livas, José A., Garrity, Kevin F., Genovese, Luigi, Giannozzi, Paolo, Giantomassi, Matteo, Goedecker, Stefan, Gonze, Xavier, Grånäs, Oscar, Gross, E. K. U., Gulans, Andris, Gygi, François, Hamann, D. R., Hasnip, Phil J., Holzwarth, N. A. W., Iuşan, Diana, Jochym, Dominik B., Jollet, François, Jones, Daniel, Kresse, Georg, Koepernik, Klaus, Küçükbenli, Emine, Kvashnin, Yaroslav O., Locht, Inka L. M., Lubeck, Sven, Marsman, Martijn, Marzari, Nicola, Nitzsche, Ulrike, Nordström, Lars, Ozaki, Taisuke, Paulatto, Lorenzo, Pickard, Chris J., Poelmans, Ward, Probert, Matt I. J., Refson, Keith, Richter, Manuel, Rignanese, Gian-Marco, Saha, Santanu, Scheffler, Matthias, Schlipf, Martin, Schwarz, Karlheinz, Sharma, Sangeeta, Tavazza, Francesca, Thunström, Patrik, Tkatchenko, Alexandre, Torrent, Marc, Vanderbilt, David, van Setten, Michiel J., Van Speybroeck, Veronique, Wills, John M., Yates, Jonathan R., Zhang, Guo-Xu, Cottenier, Stefaan

Volltext

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials von Giannozzi, Paolo, Baroni, Stefano, Bonini, Nicola, Calandra, Matteo, Car, Roberto, Cavazzoni, Carlo, Ceresoli, Davide, Chiarotti, Guido L, Cococcioni, Matteo, Dabo, Ismaila, Dal Corso, Andrea, de Gironcoli, Stefano, Fabris, Stefano, Fratesi, Guido, Gebauer, Ralph, Gerstmann, Uwe, Gougoussis, Christos, Kokalj, Anton, Lazzeri, Michele, Martin-Samos, Layla, Marzari, Nicola, Mauri, Francesco, Mazzarello, Riccardo, Paolini, Stefano, Pasquarello, Alfredo, Paulatto, Lorenzo, Sbraccia, Carlo, Scandolo, Sandro, Sclauzero, Gabriele, Seitsonen, Ari P, Smogunov, Alexander, Umari, Paolo, Wentzcovitch, Renata M

Volltext

Tuning the Morphology of Gold Clusters by Substrate Doping von Mammen, Nisha, Narasimhan, Shobhana, de Gironcoli, Stefano

Volltext

Lithium Adsorption on Graphene at Finite Temperature von Shaidu, Yusuf, Küçükbenli, Emine, de Gironcoli, Stefano

Volltext

Electronic and Atomistic Structures of Clean and Reduced Ceria Surfaces von Fabris, Stefano, Vicario, Gianpaolo, Balducci, Gabriele, de Gironcoli, Stefano, Baroni, Stefano

Volltext

Finding Reaction Pathways and Transition States: r‑ARTn and d‑ARTn as an Efficient and Versatile Alternative to String Approaches von Jay, Antoine, Huet, Christophe, Salles, Nicolas, Gunde, Miha, Martin-Samos, Layla, Richard, Nicolas, Landa, Georges, Goiffon, Vincent, De Gironcoli, Stefano, Hémeryck, Anne, Mousseau, Normand

Volltext

Structural evolution of amino acid crystals under stress from a non-empirical density functional von Sabatini, Riccardo, Küçükbenli, Emine, Kolb, Brian, Thonhauser, T, de Gironcoli, Stefano

Volltext

Phonons and related crystal properties from density-functional perturbation theory von Baroni, Stefano, de Gironcoli, Stefano, Dal Corso, Andrea, Giannozzi, Paolo

Volltext

Anomalous Pressure-Induced Transition(s) in Ice XI von Umemoto, Koichiro, Wentzcovitch, Renata M., Baroni, Stefano, de Gironcoli, Stefano

Volltext

Activation–Relaxation Technique: An efficient way to find minima and saddle points of potential energy surfaces von Jay, Antoine, Gunde, Miha, Salles, Nicolas, Poberžnik, Matic, Martin-Samos, Layla, Richard, Nicolas, Gironcoli, Stefano de, Mousseau, Normand, Hémeryck, Anne

Volltext

Tailored plasmon polariton landscape in graphene/boron nitride patterned heterostructures von Golenić, Neven, de Gironcoli, Stefano, Despoja, Vito

Volltext

The CECAM electronic structure library and the modular software development paradigm von Oliveira, Micael J. T., Papior, Nick, Pouillon, Yann, Blum, Volker, Artacho, Emilio, Caliste, Damien, Corsetti, Fabiano, de Gironcoli, Stefano, Elena, Alin M., García, Alberto, García-Suárez, Víctor M., Genovese, Luigi, Huhn, William P., Huhs, Georg, Kokott, Sebastian, Küçükbenli, Emine, Larsen, Ask H., Lazzaro, Alfio, Lebedeva, Irina V., Li, Yingzhou, López-Durán, David, López-Tarifa, Pablo, Lüders, Martin, Marques, Miguel A. L., Minar, Jan, Mohr, Stephan, Mostofi, Arash A., O’Cais, Alan, Payne, Mike C., Ruh, Thomas, Smith, Daniel G. A., Soler, José M., Strubbe, David A., Tancogne-Dejean, Nicolas, Tildesley, Dominic, Torrent, Marc, Yu, Victor Wen-zhe

Volltext

Spin transition in magnesiowüstite in earth's lower mantle von Tsuchiya, Taku, Wentzcovitch, Renata M, da Silva, Cesar R S, de Gironcoli, Stefano

Volltext