A

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

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

B

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

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

C

Chesca, Boris, Gaifullin, Marat, John, Daniel, Cox, Jonathan, Savel'ev, Sergey and Mellor, Christopher (2022) The influence of magnetic vortices motion on the inverse ac Josephson effect in asymmetric arrays. Applied Physics Letters, 121 (16). p. 162601. ISSN 0003-6951

Chesca, Boris, John, Daniel, Gaifullin, Marat, Cox, Jonathan, Murphy, Aidan, Savel'ev, Sergey and Mellor, Christopher J. (2020) Magnetic flux quantum periodicity of the frequency of the on-chip detectable electromagnetic radiation from superconducting flux-flow-oscillators. Applied Physics Letters, 117 (14). p. 142601. ISSN 0003-6951

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

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

Cutsuridis, Vassilis and Kahol, Pawan K. (2008) Derivation and evaluation of the fourth moment of NMR lineshape in zero-field. Solid State Nuclear Magnetic Resonance, 34 (3). pp. 191-195. ISSN 0926-2040

D

Dickens, Christopher, Kinsella, Adam O. J., Watkins, Matt and Booth, Matthew (2022) The Presence of Charge Transfer Defect Complexes in Intermediate Band CuAl1−pFepS2. Crystals, 12 (12). p. 1823. ISSN 2073-4352

E

El-Sayed, Al-Moatasem, Watkins, Matthew B., Grasser, Tibor, Afanas’ev, Valery V. and Shluger, Alexander L. (2015) Hydrogen-induced rupture of strained Si─O bonds in amorphous silicon dioxide. Physical Review Letters, 114 (11). p. 115503. ISSN 0031-9007

F

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

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, 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

H

Hehn, Anna-Sophia, Sertcan, Beliz, Belleflamme, Fabian, Chulkov, Sergey, Watkins, Matthew and Hutter, Jürg (2022) Excited-state properties for extended systems: Efficient hybrid density functional methods. Journal of Chemical Theory and Computation, 18 (7). ISSN 1549-9618

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

K

Kraatz, Ingvar, Booth, Matthew, Whittaker, Benjamin, Nix, Michael and Critchley, Kevin (2014) Sub-bandgap emission and intraband defect-related excited-state dynamics in colloidal CuInS2/ZnS quantum dots revealed by femtosecond pump–dump–probe spectroscopy. The Journal of Physical Chemistry C, 118 (41). pp. 24102-24109. ISSN 1932-7447

Kühne, Thomas D., Iannuzzi, Marcella, Del Ben, Mauro, Rybkin, Vladimir V., Seewald, Patrick, Stein, Frederick, Laino, Teodoro, Khaliullin, Rustam Z., Schütt, Ole, Schiffmann, Florian, Golze, Dorothea, Wilhelm, Jan, Chulkov, Sergey, Bani-Hashemian, Mohammad Hossein, Weber, Valéry, Borštnik, Urban, Taillefumier, Mathieu, Jakobovits, Alice Shoshana, Lazzaro, Alfio, Pabst, Hans, Müller, Tiziano, Schade, Robert, Guidon, Manuel, Andermatt, Samuel, Holmberg, Nico, Schenter, Gregory K., Hehn, Anna, Bussy, Augustin, Belleflamme, Fabian, Tabacchi, Gloria, Glöß, Andreas, Lass, Michael, Bethune, Iain, Mundy, Christopher J., Plessl, Christian, Watkins, Matthew, VandeVondele, Joost, Krack, Matthias and Hutter, Jürg (2020) CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. The Journal of Chemical Physics, 152 (19). p. 194103. ISSN 0021-9606

L

Lee, Alex C H, Elson, Daniel S, Neil, Mark A, Kumar, Sunil, Ling, Bingo Wing-Kuen, Ello, Fernando and Hanna, George (2009) Solid-state semiconductors are better alternatives to arc-lamps for efficient and uniform illumination in minimal access surgery. Surgical Endoscopy, 23 (3). pp. 518-526. ISSN 0930-2794

M

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

Matheson, J., Moldovan, G., Kirkland, A., Allinson, N. and Abrahams, J. P. (2017) Testing and comparison of imaging detectors for electrons in the energy range 10–20 keV. Journal of Instrumentation, 12 (11). C11016. ISSN 1748-0221

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

Murphy, Samuel T., Daraszewicz, Szymon L., Giret, Yvelin, Watkins, Matthew, Shluger, Alexander L., Tanimura, Katsumi and Duffy, Dorothy M. (2015) Dynamical simulations of an electronically induced solid-solid phase transformation in tungsten. Physical Review B, 92 (13). ISSN 1098-0121

P

Para, Frank, Bocquet, Frank, Nony, Laurent, Loppacher, Christian, Féron, Michel, Cherioux, Fréderic, Gao, David Z., Canova, Filippo Federici and Watkins, Matthew (2018) Micrometre-long covalent organic fibres by photoinitiated chain-growth radical polymerization on an alkali-halide surface. Nature Chemistry, 10 (11). pp. 1112-1117. ISSN 1755-4330

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

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

S

Spiers, Hayley, Parkin, Ivan P., Pankhurst, Quentin A., Affleck, Louise, Green, Mark, Caruana, D. J., Kuznetsov, Maxim V., Yao, Jun, Vaughan, Gavin, Terry, Ann and Kvick, Ake (2004) Self propagating high temperature synthesis of magnesium zinc ferrites (MgxZn1-xFe2O3): thermal imaging and time resolved X-ray diffraction experiments. Journal of Materials Chemistry, 14 (7). pp. 1104-1111. ISSN 0959-9428

W

Watkins, Matthew (2018) Effect of electric field on migration of defects in oxides: Vacancies and interstitials in bulk MgO. Physical Review B, 98 (6). ISSN 2469-9950

Watkins, Matthew (2018) Relation between image charge and potential alignment corrections for charged defects in periodic boundary conditions. The Journal of Chemical Physics, 149 (2). 024103-1. ISSN 0021-9606

Y

Yim, C. M., Watkins, Matthew, Wolf, M. J., Pang, C. L., Hermansson, K. and Thornton, G. (2016) Engineering polarons at a metal oxide surface. Physical Review Letters, 117 (11). pp. 64021-64025. ISSN 0031-9007

Z

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