1. T. Škrbić, C. Micheletti & P. Faccioli
    The role of non-native interactions in the folding of knotted proteins
    PLoS Computational Biology 8, (2012) Link

  2. N. Abdurakhmanova, A. Floris, T.-C. Tseng, A. Comisso, S. Stepanow, A. De Vita & K. Kern
    Stereoselectivity and electrostatics in charge-transfer Mn- and Cs-TCNQ4 networks on Ag(100)
    Nature Communications 3, (2012) Link

  3. A. Ambrosetti & P. Silvestrelli
    Van der Waals interactions in density functional theory using Wannier functions: Improved C 6 and C 3 coefficients by a different approach
    Physical Review B - Condensed Matter and Materials Physics 85, (2012) Link

  4. F. Ancilotto, L. Salasnich & F. Toigo
    Shock waves in strongly interacting Fermi gas from time-dependent density functional calculations
    Physical Review A - Atomic, Molecular, and Optical Physics 85, (2012) Link

  5. P. André, M. Schiró & M. Fabrizio
    Lattice and surface effects in the out-of-equilibrium dynamics of the Hubbard model
    Physical Review B - Condensed Matter and Materials Physics 85, (2012) Link

  6. S. Backes, I. Titvinidze, A. Privitera & W. Hofstetter
    Monte Carlo study of fermionic trions in a square lattice with harmonic confinement
    Physical Review A - Atomic, Molecular, and Optical Physics 86, (2012) Link

  7. M. Baldini, L. Capogna, M. Capone, E. Arcangeletti, C. Petrillo, I. Goncharenko & P. Postorino
    Pressure induced magnetic phase separation in La 0.75Ca 0.25MnO 3 manganite
    Journal of Physics Condensed Matter 24, (2012) Link

  8. M. Barborini, S. Sorella & L. Guidoni
    Structural optimization by quantum Monte Carlo: Investigating the low-lying excited states of ethylene
    Journal of Chemical Theory and Computation 8, 1260-1269 (2012) Link

  9. P. Baruselli & M. Fabrizio
    Sub-Ohmic two-level system representation of the Kondo effect
    Physical Review B - Condensed Matter and Materials Physics 85, (2012) Link

  10. P. Baruselli, A. Smogunov, M. Fabrizio & E. Tosatti
    Kondo effect of magnetic impurities in nanotubes
    Physical Review Letters 108, (2012) Link

  11. P. Baruselli, A. Smogunov, M. Fabrizio & E. Tosatti
    Kondo effect of magnetic impurities on nanotubes
    Physica E: Low-Dimensional Systems and Nanostructures 44, 1040-1044 (2012) Link

  12. A. Benassi, A. Vanossi, G. Santoro & E. Tosatti
    Optimal energy dissipation in sliding friction simulations
    Tribology Letters 48, 41-49 (2012) Link

  13. M. Betti, P. Gargiani, C. Mariani, R. Biagi, J. Fujii, G. Rossi, A. Resta, S. Fabris, S. Fortuna, X. Torrelles, M. Kumar & M. Pedio
    Structural phases of ordered FePc-nanochains self-assembled on Au(110)
    Langmuir 28, 13232-13240 (2012) Link

  14. M. Betti, P. Gargiani, C. Mariani, S. Turchini, N. Zema, S. Fortuna, A. Calzolari & S. Fabris
    Formation of hybrid electronic states in fepc chains mediated by the Au(110) surface
    Journal of Physical Chemistry C 116, 8657-8663 (2012) Link

  15. A. Boccia, V. Lanzilotto, A. Marrani, S. Stranges, R. Zanoni, M. Alagia, G. Fronzoni & P. Decleva
    C-C bond unsaturation degree in monosubstituted ferrocenes for molecular electronics investigated by a combined near-edge x-ray absorption fine structure, x-ray photoemission spectroscopy, and density functional theory approach
    Journal of Chemical Physics 136, (2012) Link

  16. C. Bomme, R. Guillemin, T. Marin, L. Journel, T. Marchenko, N. Trcera, K. Kushawaha, N. Piancastelli, M. Simon, M. Stener, P. Decleva, C. Bomme, R. Guillemin, T. Marin, L. Journel, T. Marchenko, N. Trcera, R. Kushawaha, M. Piancastelli, M. Simon, M. Stener & P. Decleva
    Molecular-frame photoelectron angular distribution imaging studies of OCS S1s photoionization
    Journal of Physics B: Atomic, Molecular and Optical Physics 45, (2012) Link

  17. M. Boninsegni & S. Moroni
    Population size bias in diffusion Monte Carlo
    Physical Review E - Statistical, Nonlinear, and Soft Matter Physics 86, (2012) Link

  18. O. Braun, M. Peyrard, D. Stryzheus & E. Tosatti
    Collective effects at frictional interfaces
    Tribology Letters 48, 11-25 (2012) Link

  19. R. Capozza, A. Vanossi, A. Vezzani & S. Zapperi
    Triggering frictional slip by mechanical vibrations
    Tribology Letters 48, 95-102 (2012) Link

  20. G. Carleo, F. Becca, M. Schiró & M. Fabrizio
    Localization and glassy dynamics of many-body quantum systems
    Scientific Reports 2, (2012) Link

  21. D. Catone, M. Stener, P. Decleva, G. Contini, N. Zema, T. Prosperi, V. Feyer, K. Prince & S. Turchini
    Resonant circular dichroism of chiral metal-organic complex
    Physical Review Letters 108, (2012) Link

  22. A. Cavallin, M. Pozzo, C. Africh, A. Baraldi, E. Vesselli, C. Dri, G. Comelli, R. Larciprete, P. Lacovig, S. Lizzit & D. Alfè
    Local electronic structure and density of edge and facet atoms at Rh nanoclusters self-assembled on a graphene template
    ACS Nano 6, 3034-3043 (2012) Link

  23. H.-C. Chiu, B. Ritz, S. Kim, E. Tosatti, C. Klinke & E. Riedo
    Sliding on a nanotube: Interplay of friction, deformations and structure
    Advanced Materials 24, 2879-2884 (2012) Link

  24. E. Coccia, O. Chernomor, M. Barborini, S. Sorella & L. Guidoni
    Molecular electrical properties from quantum Monte Carlo calculations: Application to ethyne
    Journal of Chemical Theory and Computation 8, 1952-1962 (2012) Link

  25. D. Coslovich & G. Pastore
    Erratum: Dynamics and energy landscape in a tetrahedral network glass-former: Direct comparison with models of fragile liquids(Journal of Physics Condensed Matter (2009) 21 (285107))
    Journal of Physics Condensed Matter 24, (2012) Link

  26. F. Costanzo, P. Silvestrelli & F. Ancilotto
    Hydrogen storage on graphene sheet: Physisorption, diffusion and chemisorbed pathways by first principles calculations
    Archives of Metallurgy and Materials 57, 1075-1080 (2012) Link

  27. F. Costanzo, P. Silvestrelli & F. Ancilotto
    Physisorption, diffusion, and chemisorption pathways of H 2 molecule on graphene and on (2,2) carbon nanotube by first principles calculations
    Journal of Chemical Theory and Computation 8, 1288-1294 (2012) Link

  28. A. Dal Corso & L. Paulatto
    Density functional perturbation theory within the projector augmented-waves method: A few benchmarks for molecules and solids
    AIP Conference Proceedings 1504, 932-935 (2012) Link

  29. P. Decleva, G. Fronzoni & M. Stener
    Giant correlation effects in the photoelectron spectrum of Ni(C 3H 5) 2: Clues from accurate calculation of ionization cross-sections
    Theoretical Chemistry Accounts 131, 1-9 (2012) Link

  30. D. Douma, B. M'Passi-Mabiala & R. Gebauer
    Optical properties of an organic dye from time-dependent density functional theory with explicit solvent: The case of alizarin
    Journal of Chemical Physics 137, (2012) Link

  31. B. Ensing, F. Costanzo & P. Silvestrelli
    On the polarity of buckminsterfullerene with a water molecule inside
    Journal of Physical Chemistry A 116, 12184-12188 (2012) Link

  32. L. Fechner, B. Grüner, A. Sieg, C. Callegari, F. Ancilotto, F. Stienkemeier & M. Mudrich
    Photoionization and imaging spectroscopy of rubidium atoms attached to helium nanodroplets
    Physical Chemistry Chemical Physics 14, 3843-3851 (2012) Link

  33. A. Ferretti, G. Mallia, L. Martin-Samos, G. Bussi, A. Ruini, B. Montanari & N. Harrison
    Ab initio complex band structure of conjugated polymers: Effects of hydrid density functional theory and GW schemes
    Physical Review B - Condensed Matter and Materials Physics 85, (2012) Link

  34. S. Fortuna, P. Gargiani, M. Betti, C. Mariani, A. Calzolari, S. Modesti & S. Fabris
    Molecule-driven substrate reconstruction in the two-dimensional self-organization of Fe-phthalocyanines on Au(110)
    Journal of Physical Chemistry C 116, 6251-6258 (2012) Link

  35. L. Giacomazzi & A. Pasquarello
    Medium range structure of tetrahedrally-bonded glasses through the first principles investigation of Raman spectra
    AIP Conference Proceedings 1504, 953-956 (2012) Link

  36. G. Giovannetti & M. Capone
    Electronic correlations stabilize the antiferromagnetic mott state in Cs 3C 60
    Physical Review Letters 109, (2012) Link

  37. G. Giovannetti, S. Kumar, C. Ortix, M. Capone & J. Van Den Brink
    Microscopic origin of large negative magnetoelectric coupling in Sr 1/2Ba 1/2MnO 3
    Physical Review Letters 109, (2012) Link

  38. G. Giovannetti, S. Kumar, J.-P. Pouget & M. Capone
    Unraveling the polar state in TMTTF 2-PF 6 organic crystals
    Physical Review B - Condensed Matter and Materials Physics 85, (2012) Link

  39. W.-J. Hu, F. Becca & S. Sorella
    Absence of static stripes in the two-dimensional t-J model determined using an accurate and systematic quantum Monte Carlo approach
    Physical Review B - Condensed Matter and Materials Physics 85, (2012) Link

  40. X. Hu, S. Piccinin, A. Laio & S. Fabris
    Atomistic structure of cobalt-phosphate nanoparticles for catalytic water oxidation
    ACS Nano 6, 10497-10504 (2012) Link

  41. M. Iazzi, S. Fantoni & A. Trombettoni
    Anisotropic Ginzburg-Landau and Lawrence-Doniach models for layered ultracold Fermi gases
    EPL 100, (2012) Link

  42. Y. Iqbal, F. Becca & D. Poilblanc
    Valence-bond crystals in the kagomé spin-1/2 Heisenberg antiferromagnet: A symmetry classification and projected wave function study
    New Journal of Physics 14, (2012) Link

  43. E. Küçükbenli, K. Sonkar, N. Sinha & S. De Gironcoli
    Complete 13C NMR chemical shifts assignment for cholesterol crystals by combined CP-MAS spectral editing and ab initio GIPAW calculations with dispersion forces
    Journal of Physical Chemistry A 116, 3765-3769 (2012) Link

  44. T. Li, F. Becca, W. Hu & S. Sorella
    Gapped spin-liquid phase in the J 1-J 2 Heisenberg model by a bosonic resonating valence-bond ansatz
    Physical Review B - Condensed Matter and Materials Physics 86, (2012) Link

  45. G. Longo, S. Bhattacharya & S. Scandolo
    A molecular dynamics study of the role of adatoms in SAMs of methylthiolate on Au(111): A new force field parameterized from ab initio calculations
    Journal of Physical Chemistry C 116, 14883-14891 (2012) Link

  46. C. Ma, S. Piccinin & S. Fabris
    Reaction mechanisms of water splitting and H2 evolution by a Ru(II)-pincer complex identified with Ab initio metadynamics simulations
    ACS Catalysis 2, 1500-1506 (2012) Link

  47. A. Magrin, A. Peresan, F. Vaccari, S. Cozzini, B. Rastogi, I. Parvez & G. Panza
    Definition of seismic and tsunami hazard scenarios by exploiting EU-India grid e-infrastructures
    Proceedings of Science , (2012)

  48. R. Marchese, R. Grandori, P. Carloni & S. Raugei
    A computational model for protein ionization by electrospray based on gas-phase basicity
    Journal of the American Society for Mass Spectrometry 23, 1903-1910 (2012) Link

  49. C. Marini, D. Chermisi, M. Lavagnini, D. Di Castro, C. Petrillo, L. Degiorgi, S. Scandolo & P. Postorino
    High-pressure phases of crystalline tellurium: A combined Raman and ab initio study
    Physical Review B - Condensed Matter and Materials Physics 86, (2012) Link

  50. G. Mattioli, F. Filippone, P. Alippi, P. Giannozzi & A. Bonapasta
    A hybrid zinc phthalocyanine/zinc oxide system for photovoltaic devices: A DFT and TDDFPT theoretical investigation
    Journal of Materials Chemistry 22, 440-446 (2012) Link

  51. G. Mattioli, C. Melis, G. Malloci, F. Filippone, P. Alippi, P. Giannozzi, A. Mattoni & A. Amore Bonapasta
    Zinc oxide-zinc phthalocyanine interface for hybrid solar cells
    Journal of Physical Chemistry C 116, 15439-15448 (2012) Link

  52. G. Mazza & M. Fabrizio
    Dynamical quantum phase transitions and broken-symmetry edges in the many-body eigenvalue spectrum
    Physical Review B - Condensed Matter and Materials Physics 86, (2012) Link

  53. G. Mazzola, A. Zen & S. Sorella
    Finite-temperature electronic simulations without the Born-Oppenheimer constraint
    Journal of Chemical Physics 137, (2012) Link

  54. C. Micheletti & E. Orlandini
    Knotting and metric scaling properties of DNA confined in nano-channels: A monte carlo study
    Soft Matter 8, 10959-10968 (2012) Link

  55. C. Micheletti & E. Orlandini
    Numerical study of linear and circular model dna chains confined in a slit: Metric and topological properties
    Macromolecules 45, 2113-2121 (2012) Link

  56. E. Miniussi, E. Hernández, M. Pozzo, A. Baraldi, E. Vesselli, G. Comelli, S. Lizzit & D. Alfé
    Non-local effects on oxygen-induced surface core level shifts of Re(0001)
    Journal of Physical Chemistry C 116, 23297-23307 (2012) Link

  57. T. Mizuno, J. Adachi, N. Miyauchi, M. Kazama, M. Stener, P. Decleva & A. Yagishita
    Recoil frame photoelectron angular distributions of BF 3: A sensitive probe of the shape resonance in the F 1s continuum
    Journal of Chemical Physics 136, (2012) Link

  58. G. Morra, R. Potestio, C. Micheletti & G. Colombo
    Corresponding functional dynamics across the Hsp90 chaperone family: Insights from a multiscale analysis of MD simulations
    PLoS Computational Biology 8, (2012) Link

  59. M. Nava, A. Motta, D. Galli, E. Vitali & S. Moroni
    Equation of state of two-dimensional 3He at zero temperature
    Physical Review B - Condensed Matter and Materials Physics 85, (2012) Link

  60. R. Neumann, M. Bahiana & N. Binggeli
    Magnetic properties of La0.67Sr0.33MnO 3/BiFeO3(001) heterojunctions: Chemically abrupt vs. atomic intermixed interface
    EPL 100, (2012) Link

  61. M. Pi, M. Barranco, J. Navarro & F. Ancilotto
    Nucleation and cavitation in parahydrogen
    Chemical Physics 399, 213-217 (2012) Link

  62. C. Pinilla, A. Irani, N. Seriani & S. Scandolo
    Ab initio parameterization of an all-atom polarizable and dissociable force field for water
    Journal of Chemical Physics 136, (2012) Link

  63. A. Potočnik, N. Manini, M. Komelj, E. Tosatti & D. Arčon
    Orthorhombic fulleride (CH 3NH 2)K 3C 60 close to Mott-Hubbard instability: Ab initio study
    Physical Review B - Condensed Matter and Materials Physics 86, (2012) Link

  64. S. Prestipino, A. Laio & E. Tosatti
    Systematic improvement of classical nucleation theory
    Physical Review Letters 108, (2012) Link

  65. A. Privitera & M. Capone
    Lattice approaches to dilute Fermi gases: Legacy of broken Galilean invariance
    Physical Review A - Atomic, Molecular, and Optical Physics 85, (2012) Link

  66. M. Rizzi, S. Furlan, M. Peressi, A. Baldereschi, C. Dri, A. Peronio, C. Africh, P. Lacovig, E. Vesselli & G. Comelli
    Tailoring bimetallic alloy surface properties by kinetic control of self-diffusion processes at the nanoscale
    Journal of the American Chemical Society 134, 16827-16833 (2012) Link

  67. D. Rocca, Y. Ping, R. Gebauer & G. Galli
    Solution of the Bethe-Salpeter equation without empty electronic states: Application to the absorption spectra of bulk systems
    Physical Review B - Condensed Matter and Materials Physics 85, (2012) Link

  68. A. Rosa, M. Di Ventra & C. Micheletti
    Topological jamming of spontaneously knotted polyelectrolyte chains driven through a nanopore
    Physical Review Letters 109, (2012) Link

  69. L. Rossato, F. Rossetto & P. Silvestrelli
    Aqueous solvation of methane from first principles
    Journal of Physical Chemistry B 116, 4552-4560 (2012) Link

  70. G. Rossetti, X. Cong, R. Caliandro, G. Legname & P. Carloni
    Erratum: Common structural traits across pathogenic mutants of the human prion protein and their implications for familial prion diseases (Journal of Molecular Biology (2011) 411 (700-712))
    Journal of Molecular Biology 422, 157 (2012) Link

  71. A. Russomanno, A. Silva & G. Santoro
    Periodic steady regime and interference in a periodically driven quantum system
    Physical Review Letters 109, (2012) Link

  72. R. Sabatini, E. Küçükbenli, B. Kolb, T. Thonhauser & S. De Gironcoli
    Structural evolution of amino acid crystals under stress from a non-empirical density functional
    Journal of Physics Condensed Matter 24, (2012) Link

  73. S. Saccani, S. Moroni & M. Boninsegni
    Excitation spectrum of a supersolid
    Physical Review Letters 108, (2012) Link

  74. M. Sandri, M. Schiró & M. Fabrizio
    Linear ramps of interaction in the fermionic Hubbard model
    Physical Review B - Condensed Matter and Materials Physics 86, (2012) Link

  75. M. Santoro, F. Gorelli, R. Bini, J. Haines, O. Cambon, C. Levelut, J. Montoya & S. Scandolo
    Partially collapsed cristobalite structure in the non molecular phase V in CO 2
    Proceedings of the National Academy of Sciences of the United States of America 109, 5176-5179 (2012) Link

  76. G. Sclauzero, A. Dal Corso & A. Smogunov
    Effect of stretching on the ballistic conductance of Au nanocontacts in presence of CO: A density functional study
    Physical Review B - Condensed Matter and Materials Physics 85, (2012) Link

  77. G. Sclauzero, A. Dal Corso & A. Smogunov
    Interaction of CO with an Au monatomic chain at different strains: Electronic structure and ballistic transport
    Physical Review B - Condensed Matter and Materials Physics 85, (2012) Link

  78. N. Seriani, C. Pinilla, S. Cereda, A. De Vita & S. Scandolo
    Titania-silica interfaces
    Journal of Physical Chemistry C 116, 11062-11067 (2012) Link

  79. J. Sgrignani & A. Magistrato
    Influence of the membrane lipophilic environment on the structure and on the substrate access/egress routes of the human aromatase enzyme. A computational study
    Journal of Chemical Information and Modeling 52, 1595-1606 (2012) Link

  80. J. Sgrignani & A. Magistrato
    The structural role of Mg 2+ ions in a class i RNA polymerase ribozyme: A molecular simulation study
    Journal of Physical Chemistry B 116, 2259-2268 (2012) Link

  81. J. Sgrignani, A. Magistrato, M. Peraro, A. Vila, P. Carloni & R. Pierattelli
    On the active site of mononuclear B1 metallo β-lactamases: A computational study
    Journal of Computer-Aided Molecular Design 26, 425-435 (2012) Link

  82. J. Sgrignani & R. Pierattelli
    Nuclear magnetic resonance signal chemical shifts and molecular simulations: A multidisciplinary approach to modeling copper protein structures
    Journal of Biological Inorganic Chemistry 17, 71-79 (2012) Link

  83. P. Silvestrelli, A. Ambrosetti, S. Grubisiĉ & F. Ancilotto
    Adsorption of rare-gas atoms on Cu(111) and Pb(111) surfaces by van der Waals corrected density functional theory
    Physical Review B - Condensed Matter and Materials Physics 85, (2012) Link

  84. S. Sorella, Y. Otsuka & S. Yunoki
    Absence of a Spin Liquid Phase in the Hubbard Model on the Honeycomb Lattice
    Scientific Reports 2, (2012) Link

  85. M. Stener, P. Decleva, J. Adachi, N. Miyauchi, M. Yamazaki & A. Yagishita
    Recoil frame photoelectron angular distributions in core O 1s ionization of H 2CO
    Journal of Physics B: Atomic, Molecular and Optical Physics 45, (2012) Link

  86. O. Stetsovych, F. Dvořák, L. Szabová, S. Fabris, J. Mysliveček & V. Matolín
    Nanometer-range strain distribution in layered incommensurate systems
    Physical Review Letters 109, (2012) Link

  87. W. Steurer & E. Tosatti
    Rattler model of the boson peak at silica surfaces
    Journal of Chemical Physics 137, (2012) Link

  88. N. Stojić & N. Binggeli
    Surface stress of Ni adlayers on W(110): The critical role of the surface atomic structure
    Journal of Physics Condensed Matter 24, (2012) Link

  89. T. Sun & S. Fabris
    Mechanisms for oxidative unzipping and cutting of graphene
    Nano Letters 12, 17-21 (2012) Link

  90. L. Szabová, O. Stetsovych, F. Dvořák, M. Farnesi Camellone, S. Fabris, J. Mysliveček & V. Matolín
    Distinct physicochemical properties of the first ceria monolayer on Cu(111)
    Journal of Physical Chemistry C 116, 6677-6684 (2012) Link

  91. C. Taranto, G. Sangiovanni, K. Held, M. Capone, A. Georges & A. Toschi
    Signature of antiferromagnetic long-range order in the optical spectrum of strongly correlated electron systems
    Physical Review B - Condensed Matter and Materials Physics 85, (2012) Link

  92. L. Tocchio, F. Becca & C. Gros
    Strong renormalization of the Fermi-surface topology close to the Mott transition
    Physical Review B - Condensed Matter and Materials Physics 86, (2012) Link

  93. D. Toffoli & P. Decleva
    Density functional theory for molecular multiphoton ionization in the perturbative regime
    Journal of Chemical Physics 137, (2012) Link

  94. P. Umari & S. Fabris
    Importance of semicore states in GW calculations for simulating accurately the photoemission spectra of metal phthalocyanine molecules
    Journal of Chemical Physics 136, (2012) Link

  95. A. Vanossi, N. Manini & E. Tosatti
    Static and dynamic friction in sliding colloidal monolayers
    Proceedings of the National Academy of Sciences of the United States of America 109, 16429-16433 (2012) Link

  96. A. Vanossi & E. Tosatti
    Colloidal friction: Kinks in motion
    Nature Materials 11, 97-98 (2012) Link

  97. A. Vargiu & A. Magistrato
    Detecting DNA mismatches with metallo-insertors: A Molecular simulation study
    Inorganic Chemistry 51, 2046-2057 (2012) Link

  98. Y. Wang, S. Fabris, T. White, F. Pagliuca, P. Moras, M. Papagno, D. Topwal, P. Sheverdyaeva, C. Carbone, M. Lingenfelder, T. Classen, K. Kern & G. Costantini
    Varying molecular interactions by coverage in supramolecular surface chemistry
    Chemical Communications 48, 534-536 (2012) Link

  99. O. Yusuff, J. Babalola, G. Bussi & S. Raugei
    Role of the subunit interactions in the conformational transitions in adult human hemoglobin: An explicit solvent molecular dynamics study
    Journal of Physical Chemistry B 116, 11004-11009 (2012) Link

  100. S. Ziraldo, A. Silva & G. Santoro
    Relaxation dynamics of disordered spin chains: Localization and the Existence of a Stationary State
    Physical Review Letters 109, (2012) Link