Article

Zhou, Jin-Jian, Park, Jinsoo, Timrov, Iurii, Floris, Andrea, Cococcioni, Matteo, Marzari, Nicola, Bernardi, Marco and UNSPECIFIED (2021) Ab initio electron-phonon interactions in correlated electron systems. Physical Review Letters, 127 . p. 126404. ISSN 0031-9007

Cococcioni, Matteo and Floris, Andrea (2021) Magnetic Energy Landscape of Dimolybdenum Tetraacetate on a Bulk Insulator Surface. Applied Sciences, 11 (9). p. 3806. ISSN 2076-3417

Krumbein, Lukas, Anggara, Kelvin, Stella, Martina, Michnowicz, Tomasz, Ochner, Hannah, Abb, Sabine, Rinke, Gordon, Portz, André, Dürr, Michael, Schlickum, Uta, Baldwin, Andrew, Floris, Andrea, Kern, Klaus and Rauschenbach, Stephan (2021) Fast Molecular Compression by a Hyperthermal Collision Gives Bond-Selective Mechanochemistry. Physical Review Letters, 126 (5). 056001. ISSN 0031-9007

Aeschlimann, Simon, Bauer, Sebastian V., Vogtland, Maximilian, Stadtmüller, Benjamin, Aeschlimann, Martin, Floris, Andrea, Bechstein, Ralf and Kühnle, Angelika (2020) Creating a regular array of metal-complexing molecules on an insulator surface at room temperature. Nature Communications, 11 . p. 6424. ISSN 2041-1723

Aeschlimann, Simon, Bauer, Sebastian V., Vogtland, Maximilian, Stadtmüller, Benjamin, Aeschlimann, Martin, Floris, Andrea, Bechstein, Ralf, Kühnle, Angelika, UNSPECIFIED and UNSPECIFIED (2020) Creating a regular array of metal-complexing molecules on an insulator surface at room temperature. Nature Communications, 11 (1). ISSN 2041-1723

Floris, Andrea, Timrov, I., Himmetoglu, B., Marzari, N., de Gironcoli, S. and Cococcioni, M. (2020) Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials. Physical Review B, 101 (6). ISSN 2469-9950

Leonardi, Erminia, Floris, Andrea, Bose, Sankhadeep and D'Aguanno, Bruno (2020) Unified Description of the Specific Heat of Ionic Bulk Materials Containing Nanoparticles. ACS Nano, 15 (1). pp. 563-574. ISSN 1936-0851

Aeschlimann, Simon, Neff, Julia, Bechstein, Ralf, Paris, Chiara, Floris, Andrea, Kantorovich, Lev, Kühnle, Angelika and UNSPECIFIED (2019) Focus on the Essential: Extracting the Decisive Energy Barrier of a Complex Process. Advanced Materials Interfaces, 6 (20). p. 1900795. ISSN 2196-7350

Bernardini, Fabio, Boeri, Lilia, Floris, Andrea, Franchini, Cesare, Profeta, Gianni and Sanna, Antonio (2019) Preface Special Issue on novel superconducting and magnetic materials. Journal of Physics: Condensed Matter, 32 (4). ISSN 0953-8984

Abbasi-Pérez, David, Hongqian, Sang, Pérez-García, Lluïsa, Floris, Andrea, Amabilino, David B, Raval, Rasmita, Recio, J. Manuel and Kantorovich, Lev (2019) Controlling preferential motion of chiral molecular walkers at a surface. Chemical Science, 23 . pp. 5864-5874. ISSN 2041-6520

Paris, Chiara, Floris, Andrea, Aeschlimann, Simon, Neff, Julia, Kling, Felix, Kühnle, Angelika and Kantorovich, Lev (2018) Kinetic control of molecular assembly on surfaces. Communications Chemistry, 1 (66). ISSN 2399-3669

D'Aguanno, Bruno, Mani, Karthik, Grace, Nirmala and Floris, Andrea (2018) Thermostatic properties of nitrate molten salts and their solar and eutectic mixtures. Scientific Reports, 8 . p. 10485. ISSN 978-0-470-68617-1

Richter, Antje, Floris, Andrea, Bechstein, Ralf, Kantorovich, Lev and Kühnle, Angelika (2018) On-surface synthesis on a bulk insulator surface. Journal of Physics: Condensed Matter, 30 (13). pp. 1-15. ISSN 0953-8984

Andreussi, Oliviero, Brumme, Thomas, Bunau, Oana, Buongiorno Nardelli, Marco, Calandra, Matteo, Car, Roberto, Cavazzoni, Carlo, Ceresoli, Davide, Cococcioni, Matteo, Colonna, Nicola, Carnimeo, Ivan, Dal Corso, Andrea, de Gironcoli, Stefano, Delugas, Pietro, DiStasio, Robert, Ferretti, Andrea, Floris, Andrea, Fratesi, Guido, Fugallo, Giorgia, Gebauer, Ralph, Gerstmann, Uwe, Giustino, Feliciano, Gorni, Tommaso, Jia, Junteng, Kawamura, Mitsuaki, Ko, Hsin-Yu, Kokalj, Anton, Küçükbenli, Emine, Lazzeri, Michele, Marsili, Margherita, Marzari, Nicola, Mauri, Francesco, Nguyen, Ngoc Linh, Nguyen, Huy-Viet, Otero-de-la-Roza, Alberto, Paulatto, Lorenzo, Poncé, Samuel, Giannozzi, Paolo, Rocca, Dario, Sabatini, Riccardo, Santra, Biswajit, Schlipf, Martin, Seitsonen, Ari Paavo, Smogunov, Alexander, Timrov, Iurii, Thonhauser, Timo, Umari, Paolo, Vast, Nathalie, Wu, Xifan and Baroni, Stefano (2017) Advanced capabilities for materials modelling with Quantum ESPRESSO. Journal of Physics: Condensed Matter . ISSN 0953-8984

Guo, Chunyan, Wang, Yu, Kittelmann, Markus, Kantorovitch, Lev, Kühnle, Angelika and Floris, Andrea (2017) Mechanisms of covalent dimerization on a bulk insulating surface. The Journal of Physical Chemistry C, 121 (18). pp. 10053-10062. ISSN 1932-7447

Li, Junning, Wang, Yu, Curcio, Davide, Lizzit, Silvano, Baraldi, Alessandro, Kantorovich, Lev and Floris, Andrea (2017) Ethylene Dissociation on Ni3Al(111). The Journal of Physical Chemistry C, 121 (14). pp. 7967-7976. ISSN 1932-7447

Paris, Chiara, Floris, Andrea, Aeschlimann, Simon, Kittelmann, Markus, Kling, Felix, Bechstein, Ralf, Kuhnle, Angelika and Kantorovich, Lev (2016) Increasing the templating effect on a bulk insulator surface: from a kinetically trapped to a thermodynamically more stable structure. Journal of Physical Chemistry C, 120 (31). pp. 17546-17554. ISSN 1932-7447

Floris, Andrea, Haq, Sam, In’t Veld, Mendel, Amabilino, David, Raval, Rasmita and Kantorovich, Lev (2016) Driving forces for covalent assembly of porphyrins by selective C-H bond activation and intermolecular coupling on a copper surface. Journal of the American Chemical Society, 138 (18). pp. 5837-5847. ISSN 0002-7863

Linscheid, A., Sanna, A., Floris, A. and Gross, E. K. U. (2015) First-principles calculation of the real-space order parameter and condensation energy density in phonon-mediated superconductors. Physical Review Letters, 115 (9). 097002. ISSN 0031-9007

Haq, Sam, Wit, Bareld, Sang, Hongqian, Floris, Andrea, Wang, Yu, Wang, Jianbo, Pérez-García, Lluïsa, Kantorovitch, Lev, Amabilino, David B. and Raval, Rasmita (2015) A small molecule walks along a surface between porphyrin fences that are assembled In situ. Angewandte Chemie International Edition, 54 (24). pp. 7101-7105. ISSN 1433-7851

Shukla, Gaurav, Wu, Zhongqing, Hsu, Han, Floris, Andrea, Cococcioni, Matteo and Wentzcovitch, Renata M. (2015) Thermoelasticity of Fe2+-bearing bridgmanite. Geophysical Research Letters, 42 (6). pp. 1741-1749. ISSN 0094-8276

Blanchard, M., Dauphas, N., Hu, M. Y., Roskosz, M., Alp, E. E., Golden, D. C., Sio, C. K., Tissot, F. L. H., Zhao, J., Gao, L., Morris, R. V., Fornace, M., Floris, A., Lazzeri, M. and Balan, E. (2015) Reduced partition function ratios of iron and oxygen in goethite. Geochimica et Cosmochimica Acta, 151 . pp. 19-33. ISSN 0016-7037

Della Pia, Ada, Riello, Massimo, Floris, Andrea, Stassen, Daphne, Jones, Tim S., Bonifazi, Davide, De Vita, Alessandro and Costantini, Giovanni (2014) Anomalous coarsening driven by reversible charge transfer at metal–organic interfaces. ACS Nano, 8 (12). pp. 12356-12364. ISSN 1936-0851

Blanchard, Marc, Balan, Etienne, Giura, Paola, Béneut, Keevin, Yi, Haohao, Morin, Guillaume, Pinilla, Carlos, Lazzeri, Michele and Floris, Andrea (2014) Infrared spectroscopic properties of goethite: anharmonic broadening, long-range electrostatic effects and Al substitution. Physics and Chemistry of Minerals, 41 (4). pp. 289-302. ISSN 0342-1791

Himmetoglu, Burak, Floris, Andrea, de Gironcoli, Stefano and Cococcioni, Matteo (2014) Hubbard-corrected DFT energy functionals: the LDA+U description of correlated systems. International Journal of Quantum Chemistry, 114 (1). pp. 14-49. ISSN 0020-7608

Floris, Andrea, Comisso, Alessio and De Vita, Alessandro (2013) Fine-tuning the electrostatic properties of an alkali-linked organic adlayer on a metal substrate. ACS Nano, 7 (9). pp. 8059-8065. ISSN 1936-086X

Abdurakhmanova, Nasiba, Floris, Andrea, Tseng, Tzu-Chun, Comisso, Alessio, Stepanow, Sebastian, De Vita, Alessandro and Kern, Klaus (2012) Stereoselectivity and electrostatics in charge-transfer Mn- and Cs-TCNQ4 networks on Ag(100). Nature Communications, 3 . p. 940. ISSN 2041-1723

Floris, A., de Gironcoli, S., Gross, E. K. U. and Cococcioni, M. (2011) Vibrational properties of MnO and NiO from DFT+U-based density functional perturbation theory. Physical Review B, 84 (16). ISSN 2469-9950

Pittalis, S., Proetto, C. R., Floris, A., Sanna, A., Bersier, C., Burke, K. and Gross, E. K. U. (2011) Exact conditions in finite-temperature density-functional theory. Physical Review Letters, 107 (16). ISSN 0031-9007

Cudazzo, P., Profeta, G., Sanna, A., Floris, A., Continenza, A., Massidda, S. and Gross, E. K. U. (2010) Electron-phonon interaction and superconductivity in metallic molecular hydrogen. I. Electronic and dynamical properties under pressure. Physical Review B, 81 (13). ISSN 2469-9950

Cudazzo, P., Profeta, G., Sanna, A., Floris, A., Continenza, A., Massidda, S. and Gross, E. K. U. (2010) Electron-phonon interaction and superconductivity in metallic molecular hydrogen. II. Superconductivity under pressure. Physical Review B, 81 (13). ISSN 2469-9950

Bersier, C., Floris, A., Cudazzo, P., Profeta, G., Sanna, A., Bernardini, F., Monni, M., Pittalis, S., Sharma, S., Glawe, H., Continenza, A., Massidda, S. and Gross, E. K. U. (2009) Multiband superconductivity in Pb, H under pressure and CaBeSi from ab initio calculations. Journal of Physics: Condensed Matter, 21 (16). p. 164209. ISSN 0953-8984

Bersier, C., Floris, A., Sanna, A., Profeta, G., Continenza, A., Gross, E. K. U. and Massidda, S. (2009) Electronic, vibrational, and superconducting properties ofCaBeSi: first-principles calculations. Physical Review B, 79 (10). ISSN 2469-9950

Massidda, S., Bernardini, F., Bersier, C., Continenza, A., Cudazzo, P., Floris, A., Glawe, H., Monni, M., Pittalis, S., Profeta, G., Sanna, A., Sharma, S. and Gross, E. K. U. (2009) The role of Coulomb interaction in the superconducting properties of CaC6and H under pressure. Superconductor Science and Technology, 22 (3). 034006. ISSN 0953-2048

Cudazzo, P., Profeta, G., Sanna, A., Floris, A., Continenza, A., Massidda, S. and Gross, E. K. U. (2008) Ab initio description of high-temperature superconductivity in dense molecular hydrogen. Physical Review Letters, 100 (25). ISSN 0031-9007

Monni, M., Pallecchi, I., Ferdeghini, C., Ferrando, V., Floris, A., Galleani d'Agliano, E., Lehmann, E., Sheikin, I., Tarantini, C., Xi, X. X., Massidda, S. and Putti, M. (2008) Probing the electron-phonon coupling in MgB2 through magnetoresistance measurements in neutron irradiated thin films. EPL (Europhysics Letters), 81 (6). p. 67006. ISSN 0295-5075

Floris, A., Sanna, A., Lüders, M., Profeta, G., Lathiotakis, N.N., Marques, M.A.L., Franchini, C., Gross, E.K.U., Continenza, A. and Massidda, S. (2007) Superconducting properties of MgB2 from first principles. Physica C: Superconductivity, 456 (1-2). pp. 45-53. ISSN 0921-4534

Floris, A., Sanna, A., Massidda, S. and Gross, E. K. U. (2007) Two-band superconductivity in Pb fromab initiocalculations. Physical Review B, 75 (5). ISSN 2469-9950

Sanna, A., Profeta, G., Floris, A., Marini, A., Gross, E. K. U. and Massidda, S. (2007) Anisotropic gap of superconductingCaC6: Aafirst-principles density functional calculation. Physical Review B, 75 (2). ISSN 2469-9950

Sanna, A., Franchini, C., Floris, A., Profeta, G., Lathiotakis, N. N., Lüders, M., Marques, M. A. L., Gross, E. K. U., Continenza, A. and Massidda, S. (2006) Ab initio prediction of pressure-induced superconductivity in potassium. Physical Review B, 73 (14). ISSN 2469-9950

Profeta, G., Franchini, C., Lathiotakis, N. N., Floris, A., Sanna, A., Marques, M. A. L., Lüders, M., Massidda, S., Gross, E. K. U. and Continenza, A. (2006) Superconductivity in lithium, potassium, and aluminum under extreme pressure: a first-principles study. Physical Review Letters, 96 (4). ISSN 0031-9007

Continenza, A., Profeta, G., Floris, A., Franchini, C., Massidda, S., Lathiotakis, N. N., Marques, M. A. L., Lüders, M. and Gross, E. K. U. (2005) Ab-initio computation of superconducting properties of elemental superconductors and MgB2. Journal of Superconductivity, 18 (5-6). pp. 649-652. ISSN 0896-1107

Lüders, M., Marques, M. A. L., Lathiotakis, N. N., Floris, A., Profeta, G., Fast, L., Continenza, A., Massidda, S. and Gross, E. K. U. (2005) Ab initio theory of superconductivity. I. Density functional formalism and approximate functionals. Physical Review B, 72 (2). ISSN 2469-9950

Marques, M. A. L., Lüders, M., Lathiotakis, N. N., Profeta, G., Floris, A., Fast, L., Continenza, A., Gross, E. K. U. and Massidda, S. (2005) Ab initio theory of superconductivity. II. Application to elemental metals. Physical Review B, 72 (2). ISSN 2469-9950

Floris, A., Profeta, G., Lathiotakis, N. N., Lüders, M., Marques, M. A. L., Franchini, C., Gross, E. K. U., Continenza, A. and Massidda, S. (2005) Superconducting properties of MgB2 from first principles. Physical Review Letters, 94 (3). ISSN 0031-9007

Profeta, G., Continenza, A., Floris, A. and Massidda, S. (2003) Cu doping effects inMgB2. Physical Review B, 67 (17). ISSN 2469-9950