1. B. Adetunji, G. Adebayo & S. De Gironcoli
    Structural and elastic properties of strained Mg1-xSr xSe revealed
    Solid State Communications 178, 46-49 (2014) Link

  2. A. Amat, E. Mosconi, E. Ronca, C. Quarti, P. Umari, M. Nazeeruddin, M. Grätzel & F. De Angelis
    Cation-induced band-gap tuning in organohalide perovskites: Interplay of spin-orbit coupling and octahedra tilting
    Nano Letters 14, 3608-3616 (2014) Link

  3. F. Ancilotto, M. Pi & M. Barranco
    Vortex arrays in a rotating superfluid He 4 nanocylinder
    Physical Review B - Condensed Matter and Materials Physics 90, (2014) Link

  4. M. Asadzadeh, M. Fabrizio & F. Becca
    Superconductivity from spoiling magnetism in the Kondo lattice model
    Physical Review B - Condensed Matter and Materials Physics 90, (2014) Link

  5. A. Benassi, A. Vanossi, C. Pignedoli, D. Passerone & E. Tosatti
    Does rotational melting make molecular crystal surfaces more slippery?
    Nanoscale 6, 13163-13168 (2014) Link

  6. S. Bhattacharya, F. Inam & S. Scandolo
    Excess electrons in ice: A density functional theory study
    Physical Chemistry Chemical Physics 16, 3103-3107 (2014) Link

  7. F. Bianchini, L. Patera, M. Peressi, C. Africh & G. Comelli
    Atomic scale identification of coexisting graphene structures on Ni(111)
    Journal of Physical Chemistry Letters 5, 467-473 (2014) Link

  8. I. Bisha, A. Rodriguez, A. Laio & A. Magistrato
    Metadynamics Simulations Reveal a Na+Independent Exiting Path of Galactose for the Inward-Facing Conformation of vSGLT
    PLoS Computational Biology 10, (2014) Link

  9. G. Borghi, M. Fabrizio & E. Tosatti
    Gutzwiller electronic structure calculations applied to transition metals: Kinetic energy gain with ferromagnetic order in bcc Fe
    Physical Review B - Condensed Matter and Materials Physics 90, (2014) Link

  10. O. Braun & E. Tosatti
    Aftershocks in a frictional earthquake model
    Physical Review E - Statistical, Nonlinear, and Soft Matter Physics 90, (2014) Link

  11. G. Carleo, F. Becca, L. Sanchez-Palencia, S. Sorella & M. Fabrizio
    Light-cone effect and supersonic correlations in one- and two-dimensional bosonic superfluids
    Physical Review A - Atomic, Molecular, and Optical Physics 89, (2014) Link

  12. F. Cilento, S. Dal Conte, G. Coslovich, S. Peli, N. Nembrini, S. Mor, F. Banfi, G. Ferrini, H. Eisaki, M. Chan, C. Dorow, M. Veit, M. Greven, D. Van Der Marel, R. Comin, A. Damascelli, L. Rettig, U. Bovensiepen, M. Capone, C. Giannetti & F. Parmigiani
    Photo-enhanced antinodal conductivity in the pseudogap state of high-T c cuprates
    Nature Communications 5, (2014) Link

  13. N. Colonna, M. Hellgren & S. De Gironcoli
    Correlation energy within exact-exchange adiabatic connection fluctuation-dissipation theory: Systematic development and simple approximations
    Physical Review B - Condensed Matter and Materials Physics 90, (2014) Link

  14. F. Costanzo, B. Ensing, R. Scipioni, F. Ancilotto & P. Silvestrelli
    Interaction of H2 with a double-walled armchair nanotube by first-principles calculations
    Journal of Physical Chemistry C 118, 15816-15824 (2014) Link

  15. S. Cozzini, D. Vaddi, S. Goel, F. De Giorgi & S. Dash
    Regional Climate Simulations on EU-INDIA Grid Infrastructures: Methodologies and Performance
    Journal of Grid Computing 12, 303-320 (2014) Link

  16. S. Dal Conte, L. Vidmar, D. Golez, G. Soavi, S. Peli, F. Banfi, G. Ferrini, A. Damascelli, D. Brida, M. Capone, J. Bonca, G. Cerullo & C. Giannetti
    Snapshots of the retarded interaction of charge carriers with ultrafast fluctuations in cuprates
    Optics InfoBase Conference Papers , (2014)

  17. A. Dal Corso
    Pseudopotentials periodic table: From H to Pu
    Computational Materials Science 95, 337-350 (2014) Link

  18. L. De Medici, G. Giovannetti & M. Capone
    Selective Mott physics as a key to iron superconductors
    Physical Review Letters 112, (2014) Link

  19. M. Di Dio, L. Barbiero, A. Recati & M. Dalmonte
    Spontaneous Peierls dimerization and emergent bond order in one-dimensional dipolar gases
    Physical Review A - Atomic, Molecular, and Optical Physics 90, (2014) Link

  20. R. Fantoni & S. Moroni
    Quantum Gibbs ensemble Monte Carlo
    Journal of Chemical Physics 141, (2014) Link

  21. D. Franco, A. Vargiu & A. Magistrato
    Ru[(bpy)2(dppz)]2+ and Rh[(bpy)2(chrysi)] 3+ targeting double strand DNA: The shape of the intercalating ligand tunes the free energy landscape of deintercalation
    Inorganic Chemistry 53, 7999-8008 (2014) Link

  22. M. Fronzi, S. Piccinin, B. Delley, E. Traversa & C. Stampfl
    CHx adsorption (x = 1-4) and thermodynamic stability on the CeO2(111) surface: A first-principles investigation
    RSC Advances 4, 12245-12251 (2014) Link

  23. L. Giacomazzi, L. Martin-Samos, A. Boukenter, Y. Ouerdane, S. Girard & N. Richard
    EPR parameters of e centers in v- SiO2 from first-principles calculations
    Physical Review B - Condensed Matter and Materials Physics 90, (2014) Link

  24. G. Giovannetti, M. Aichhorn & M. Capone
    Cooperative effects of Jahn-Teller distortion, magnetism, and Hund's coupling in the insulating phase of BaCrO3
    Physical Review B - Condensed Matter and Materials Physics 90, (2014) Link

  25. G. Giovannetti & M. Capone
    Dual nature of the ferroelectric and metallic state in LiOsO3
    Physical Review B - Condensed Matter and Materials Physics 90, (2014) Link

  26. G. Giovannetti, M. Casula, P. Werner, F. Mauri & M. Capone
    Downfolding electron-phonon Hamiltonians from ab initio calculations: Application to K3 picene
    Physical Review B - Condensed Matter and Materials Physics 90, (2014) Link

  27. B. Himmetoglu, A. Floris, S. De Gironcoli & M. Cococcioni
    Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems
    International Journal of Quantum Chemistry 114, 14-49 (2014) Link

  28. M. Imam, N. Stojić & N. Binggeli
    First-principles investigation of a rippled graphene phase on Ir(001): The close link between periodicity, stability, and binding
    Journal of Physical Chemistry C 118, 9514-9523 (2014) Link

  29. Y. Iqbal, D. Poilblanc & F. Becca
    Vanishing spin gap in a competing spin-liquid phase in the kagome Heisenberg antiferromagnet
    Physical Review B - Condensed Matter and Materials Physics 89, (2014) Link

  30. T. Jones, T. Rocha, A. Knop-Gericke, C. Stampfl, R. Schlögl & S. Piccinin
    Adsorbate induced vacancy formation on silver surfaces
    Physical Chemistry Chemical Physics 16, 9002-9014 (2014) Link

  31. M. Langer, M. Kisiel, R. Pawlak, F. Pellegrini, G. Santoro, R. Buzio, A. Gerbi, G. Balakrishnan, A. Baratoff, E. Tosatti & E. Meyer
    Giant frictional dissipation peaks and charge-density-wave slips at the NbSe 2 surface
    Nature Materials 13, 173-177 (2014) Link

  32. H. Lee, J. Koo, M. Capone, Y. Kwon & H. Lee
    DFT and TB study of the geometry of hydrogen adsorbed on graphynes
    Journal of Physics Condensed Matter 26, (2014) Link

  33. M. León, L. Giacomazzi, S. Girard, N. Richard, P. Martín, L. Martín-Samos, A. Ibarra, A. Boukenter & Y. Ouerdane
    Neutron irradiation effects on the structural properties of KU1, KS-4V and I301 silica glasses
    IEEE Transactions on Nuclear Science 61, 1522-1530 (2014) Link

  34. Y. Luo, A. Zen & S. Sorella
    Ab initio molecular dynamics with noisy forces: Validating the quantum Monte Carlo approach with benchmark calculations of molecular vibrational properties
    Journal of Chemical Physics 141, (2014) Link

  35. C. Ma, S. Piccinin & S. Fabris
    Rigid- and polarizable-ion potentials for modeling ru-polyoxometalate catalysts for water oxidation
    Acta Chimica Slovenica 61, 302-307 (2014)

  36. C. Ma, S. Piccinin & S. Fabris
    Interface structure and reactivity of water-oxidation Ru-polyoxometalate catalysts on functionalized graphene electrodes
    Physical Chemistry Chemical Physics 16, 5333-5341 (2014) Link

  37. T. MacRì, S. Saccani & F. Cinti
    Ground state and excitation properties of soft-core bosons
    Journal of Low Temperature Physics 177, 59-71 (2014) Link

  38. F. Mancarella, G. Mussardo & A. Trombettoni
    Energy-pressure relation for low-dimensional gases
    Nuclear Physics B 887, 216-245 (2014) Link

  39. G. Mattioli, A. Amore Bonapasta, D. Bovi & P. Giannozzi
    Photocatalytic and photovoltaic properties of TiO2 nanoparticles investigated by ab initio simulations
    Journal of Physical Chemistry C 118, 29928-29942 (2014) Link

  40. T. Mazzolari & N. Manini
    Thermal formation of carbynes
    Journal of Physics Condensed Matter 26, (2014) Link

  41. E. Miniussi, M. Pozzo, T. Menteş, M. Niño, A. Locatelli, E. Vesselli, G. Comelli, S. Lizzit, D. Alfè & A. Baraldi
    The competition for graphene formation on Re (0 0 0 1): A complex interplay between carbon segregation, dissolution and carburisation
    Carbon 73, 389-402 (2014) Link

  42. S. Moroni & M. Boninsegni
    Coexistence, interfacial energy, and the fate of microemulsions of 2D dipolar bosons
    Physical Review Letters 113, (2014) Link

  43. S. Moroni, S. Saccani & C. Filippi
    Practical schemes for accurate forces in quantum monte carlo
    Journal of Chemical Theory and Computation 10, 4823-4829 (2014) Link

  44. M. Motta, D. Galli, S. Moroni & E. Vitali
    Imaginary time correlations and the phaseless auxiliary field quantum Monte Carlo
    Journal of Chemical Physics 140, (2014) Link

  45. F. Negreiros & S. Fabris
    Role of cluster morphology in the dynamics and reactivity of subnanometer pt clusters supported on ceria surfaces
    Journal of Physical Chemistry C 118, 21014-21020 (2014) Link

  46. R. Nerattini, A. Trombettoni & L. Casetti
    Critical energy density of O(n) models in d = 3
    Journal of Statistical Mechanics: Theory and Experiment 2014, (2014) Link

  47. M.-T. Nguyen, N. Seriani, S. Piccinin & R. Gebauer
    Photo-driven oxidation of water on α-Fe2O3 surfaces: An ab initio study
    Journal of Chemical Physics 140, (2014) Link

  48. N. Nguyen, N. Colonna & S. De Gironcoli
    Ab initio self-consistent total-energy calculations within the EXX/RPA formalism
    Physical Review B - Condensed Matter and Materials Physics 90, (2014) Link

  49. F. Novelli, G. De Filippis, V. Cataudella, M. Esposito, I. Vergara, F. Cilento, E. Sindici, A. Amaricci, C. Giannetti, D. Prabhakaran, S. Wall, A. Perucchi, S. Dal Conte, G. Cerullo, M. Capone, A. Mishchenko, M. Grüninger, N. Nagaosa, F. Parmigiani & D. Fausti
    Witnessing the formation and relaxation of dressed quasi-particles in a strongly correlated electron system
    Nature Communications 5, (2014) Link

  50. P. Nyawere, S. Scandolo, N. Makau & G. Amolo
    Ab-initio calculation of formation and migration energies of intrinsic defects in BaF2
    Solid State Communications 179, 25-28 (2014) Link

  51. J. Olmos-Asar, E. Vesselli, A. Baldereschi & M. Peressi
    Self-seeded nucleation of Cu nanoclusters on Al2O3/Ni3Al(111): An ab initio investigation
    Physical Chemistry Chemical Physics 16, 23134-23142 (2014) Link

  52. L. Omiciuolo, E. Hernández, E. Miniussi, F. Orlando, P. Lacovig, S. Lizzit, T. Menteş, A. Locatelli, R. Larciprete, M. Bianchi, S. Ulstrup, P. Hofmann, D. Alfè & A. Baraldi
    Bottom-up approach for the low-cost synthesis of graphene-alumina nanosheet interfaces using bimetallic alloys
    Nature Communications 5, (2014) Link

  53. F. Pellegrini
    Theory of charge density wave non-contact friction
    Nuovo Cimento della Societa Italiana di Fisica C 37, 63-68 (2014) Link

  54. F. Pellegrini, G. Santoro & E. Tosatti
    Charge-density-wave surface phase slips and noncontact nanofriction
    Physical Review B - Condensed Matter and Materials Physics 89, (2014) Link

  55. S. Piccinin & M. Stamatakis
    CO oxidation on Pd(111): A first-principles-based kinetic monte carlo study
    ACS Catalysis 4, 2143-2152 (2014) Link

  56. M. Pierno, L. Bignardi, M. Righi, L. Bruschi, S. Gottardi, M. Stöhr, O. Ivashenko, P. Silvestrelli, P. Rudolf & G. Mistura
    Thermolubricity of gas monolayers on graphene
    Nanoscale 6, 8062-8067 (2014) Link

  57. S. Prestipino, A. Laio & E. Tosatti
    Shape and area fluctuation effects on nucleation theory
    Journal of Chemical Physics 140, (2014) Link

  58. A. Raji & S. Scandolo
    Theoretical X-ray absorption near-edge structure signatures of solid and liquid phases of iron at extreme conditions
    High Pressure Research 34, 250-258 (2014) Link

  59. R. Requist, S. Modesti, P. Baruselli, A. Smogunov, M. Fabrizio & E. Tosatti
    Kondo conductance across the smallest spin 1/2 radical molecule
    Proceedings of the National Academy of Sciences of the United States of America 111, 69-74 (2014) Link

  60. N. Richard, S. Girard, L. Giacomazzi, L. Martin-Samos, D. Di Francesca, C. Marcandella, A. Alessi, P. Paillet, S. Agnello, A. Boukenter, Y. Ouerdane, M. Cannas & R. Boscaino
    Coupled theoretical and experimental studies for the radiation hardening of silica-based optical fibers
    IEEE Transactions on Nuclear Science 61, 1819-1825 (2014) Link

  61. M. Rifliková, R. Martoňák & E. Tosatti
    Pressure-induced gap closing and metallization of MoSe2 and MoTe2
    Physical Review B - Condensed Matter and Materials Physics 90, (2014) Link

  62. M. Rossi, L. Salasnich, F. Ancilotto & F. Toigo
    Monte Carlo simulations of the unitary Bose gas
    Physical Review A - Atomic, Molecular, and Optical Physics 89, (2014) Link

  63. J. Sgrignani, M. Bon, G. Colombo & A. Magistrato
    Computational approaches elucidate the allosteric mechanism of human aromatase inhibition: A novel possible route to small-molecule regulation of cyp450s activities?
    Journal of Chemical Information and Modeling 54, 2856-2868 (2014) Link

  64. S. Sharma, A. Russomanno, G. Santoro & A. Dutta
    Loschmidt echo and dynamical fidelity in periodically driven quantum systems
    EPL 106, (2014) Link

  65. P. Silvestrelli & A. Ambrosetti
    Including screening in van der Waals corrected density functional theory calculations: The case of atoms and small molecules physisorbed on graphene
    Journal of Chemical Physics 140, (2014) Link

  66. M. Stener, P. Decleva, T. Mizuno, H. Yoshida & A. Yagishita
    Off-resonance photoemission dynamics studied by recoil frame F1s and C1s photoelectron angular distributions of CH3F
    Journal of Chemical Physics 140, (2014) Link

  67. L. Tocchio, C. Gros, R. Valentí & F. Becca
    One-dimensional spin liquid, collinear, and spiral phases from uncoupled chains to the triangular lattice
    Physical Review B - Condensed Matter and Materials Physics 89, (2014) Link

  68. L. Tocchio, C. Gros, X.-F. Zhang & S. Eggert
    Phase diagram of the triangular extended Hubbard model
    Physical Review Letters 113, (2014) Link

  69. P. Umari, E. Mosconi & F. De Angelis
    Relativistic GW calculations on CH3 NH3 PbI 3 and CH3 NH3 SnI3 Perovskites for Solar Cell Applications
    Scientific Reports 4, (2014) Link

  70. A. Vigentini, B. Van Hattem, E. Diato, P. Ponzellini, T. Meledina, A. Vanossi, G. Santoro, E. Tosatti & N. Manini
    Soliton dynamics in a solid lubricant during sliding friction
    Physical Review B - Condensed Matter and Materials Physics 89, (2014) Link

  71. C. Wang, N. Stojić & N. Binggeli
    Spin-polarization properties and electronic structure of the ordered c(2 × 2) MnCu/Cu(1 1 0) surface alloy
    Journal of Physics Condensed Matter 26, (2014) Link

  72. J. Xian, S. Baroni & P. Umari
    Approximate treatment of semicore states in GW calculations with application to Au clusters
    Journal of Chemical Physics 140, (2014) Link

  73. A. Zen, E. Coccia, Y. Luo, S. Sorella & L. Guidoni
    Static and dynamical correlation in diradical molecules by quantum monte carlo using the jastrow antisymmetrized geminal power ansatz
    Journal of Chemical Theory and Computation 10, 1048-1061 (2014) Link

  74. L. Zoppi, L. Martin-Samos & K. Baldridge
    Structure-property relationships of curved aromatic materials from first principles
    Accounts of Chemical Research 47, 3310-3320 (2014) Link