Avoiding fractional electrons in subsystem DFT based ab-initio molecular dynamics yields accurate models for liquid water and solvated OH radical von Genova, Alessandro, Ceresoli, Davide, Pavanello, Michele

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Rare Earth Doped Ceria: The Complex Connection Between Structure and Properties von Coduri, Mauro, Checchia, Stefano, Longhi, Mariangela, Ceresoli, Davide, Scavini, Marco

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Advances in Quantum Systems in Chemistry, Physics, and Biology: Selected Proceedings of QSCP-XXIII (Kruger Park, South Africa, September 2018) von Mammino, Liliana, Ceresoli, Davide, Maruani, Jean, Brändas, Erkki

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Subsystem real-time time dependent density functional theory von Krishtal, Alisa, Ceresoli, Davide, Pavanello, Michele

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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

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Investigation of ferroelectric Ba1−xCaxZryTi1−yO3 single crystal by in situ temperature-dependent x-ray diffraction and first-principles calculations von Gadelmawla, Ahmed, Spreafico, Samuele, Heinemann, Frank W., Urushihara, Daisuke, Liu, Donglin, Li, Qiang, Yan, Qingfeng, Ceresoli, Davide, Kimura, Koji, Hayashi, Kouichi, Meyer, Bernd, Webber, Kyle G.

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NCImilano: an electron-density-based code for the study of noncovalent interactions von Saleh, Gabriele, Lo Presti, Leonardo, Gatti, Carlo, Ceresoli, Davide

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Comparative Analysis of DFT+U, ACBN0, and Hybrid Functionals on the Spin Density of YTiO3 and SrRuO3 von Menescardi, Francesca, Ceresoli, Davide

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Experimental evidence for pressure-induced first order transition in cerium nitride from B1 to B10 structure type von Nielsen, Morten B., Ceresoli, Davide, Jørgensen, Jens-Erik, Prescher, Clemens, Prakapenka, Vitali B., Bremholm, Martin

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Quantum mechanical calculation of Rydberg-Rydberg autoionization rates von Kiffner, Martin, Ceresoli, Davide, Li, Wenhui, Jaksch, Dieter

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Enhancement of DFT-calculations at petascale: Nuclear Magnetic Resonance, Hybrid Density Functional Theory and Car–Parrinello calculations von Varini, Nicola, Ceresoli, Davide, Martin-Samos, Layla, Girotto, Ivan, Cavazzoni, Carlo

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Structural and dielectric properties of crystalline and amorphous ZrO2 von VANDERBILT, David, XINYUAN ZHAO, CERESOLI, Davide

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Local Structure and Magnetism of Fe2O3 Maghemite Nanocrystals: The Role of Crystal Dimension von Coduri, Mauro, Masala, Paolo, Del Bianco, Lucia, Spizzo, Federico, Ceresoli, Davide, Castellano, Carlo, Cappelli, Serena, Oliva, Cesare, Checchia, Stefano, Allieta, Mattia, Szabo, Dorothee-Vinga, Schlabach, Sabine, Hagelstein, Michael, Ferrero, Claudio, Scavini, Marco

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DFT investigation of the effect of spin-orbit coupling on the NMR shifts in paramagnetic solids von Pigliapochi, Roberta, Pell, Andrew J., Seymour, Ieuan D., Grey, Clare P., Ceresoli, Davide, Kaupp, Martin

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Structure and Surface Relaxation of CeO2 Nanoparticles Unveiled by Combining Real and Reciprocal Space Total Scattering Analysis von Scavini, Marco, Bertolotti, Federica, Mlloja, Jonadri, Umbri, Filippo, Bosc, Anna, Cappelli, Serena, Checchia, Stefano, Oliva, Cesare, Fumagalli, Patrizia, Ceresoli, Davide, Longhi, Mariangela, Guagliardi, Antonietta, Coduri, Mauro

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Melting Behavior of CaO at High Temperature and Pressure: A Molecular Dynamics Study von Menescardi, Francesca, Ceresoli, Davide, Belmonte, Donato

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π–π-Induced aggregation and single-crystal fluorescence anisotropy of 5,6,10b-triazaacephenanthrylene von Ostrowska, Katarzyna, Ceresoli, Davide, Stadnicka, Katarzyna, Gryl, Marlena, Cazzaniga, Marco, Soave, Raffaella, Musielak, Bogdan, Witek, Łukasz J., Goszczycki, Piotr, Grolik, Jarosław, Turek, Andrzej M.

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High-Pressure Computational Search of Trivalent Lanthanide Dinitrides von Menescardi, Francesca, Ehrenreich-Petersen, Emma, Ceresoli, Davide

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eQE 2.0: Subsystem DFT beyond GGA functionals von Mi, Wenhui, Shao, Xuecheng, Genova, Alessandro, Ceresoli, Davide, Pavanello, Michele

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Exploiting the Photonic Crystal Properties of TiO2 Nanotube Arrays To Enhance Photocatalytic Hydrogen Production von Chiarello, Gian Luca, Zuliani, Alessio, Ceresoli, Davide, Martinazzo, Rocco, Selli, Elena

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