| 69. |
Electronic and atomistic structures of clean and reduced ceria surfaces S. Fabris, G. Vicario, G. Balducci, S. de Gironcoli, S. Baroni, JOURNAL OF PHYSICAL CHEMISTRY B 109, 22860 (2005) |
| 68. |
Dynamical behavior across the Mott transition of two bands with different bandwidths M. Ferrero, F. Becca, M. Fabrizio, M. Capone, PHYSICAL REVIEW B 72 (2005) |
| 67. |
Novel electronically driven surface phase predicted in C/Si(111) G. Profeta, E. Tosatti, PHYSICAL REVIEW LETTERS 95 (2005) |
| 66. |
S-1(0) superfluid phase transition in neutron matter with realistic nuclear potentials and modern many-body theories A. Fabrocini, S. Fantoni, AY. Illarionov, KE. Schmidt, PHYSICAL REVIEW LETTERS 95 (2005) |
| 65. |
Carbon phase diagram from ab initio molecular dynamics XF. Wang, S. Scandolo, R. Car, PHYSICAL REVIEW LETTERS 95 (2005) |
| 64. |
Physics of solid and liquid alkali halide surfaces near the melting point T. Zykova-Timan, D. Ceresoli, U. Tartaglino, E. Tosatti, JOURNAL OF CHEMICAL PHYSICS 123 (2005) |
| 63. |
Surface trapped excess electrons on ice F. Baletto, C. Cavazzoni, S. Scandolo, PHYSICAL REVIEW LETTERS 95 (2005) |
| 62. |
Coherent inverse photoemission spectrum for Gutzwiller projected superconductors S. Yunoki, PHYSICAL REVIEW B 72 (2005) |
| 61. |
Templated growth of metal-organic coordination chains at surfaces T. Classen, G. Fratesi, G. Costantini, S. Fabris, FL. Stadler, C. Kim, S. de Gironcoli, S. Baroni, K. Kern, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 44, 6142 (2005) |
| 60. |
Orbital magnetization in periodic insulators T. Thonhauser, D. Ceresoli, D. Vanderbilt, R. Resta, PHYSICAL REVIEW LETTERS 95 (2005) |
| 59. |
Nanografting de novo proteins onto gold surfaces Y. Hu, A. Das, MH. Hecht, G. Scoles, LANGMUIR 21, 9103 (2005) |
| 58. |
Computational spectroscopy of helium-solvated molecules: Effective inertia, from small He clusters toward the nanodroplet regime S. Paolini, S. Fantoni, S. Moroni, S. Baroni, JOURNAL OF CHEMICAL PHYSICS 123 (2005) |
| 57. |
Spin-flop ordering from frustrated ferro- and antiferromagnetic interactions: A combined theoretical and experimental study of a Mn/Fe(100) monolayer C. Grazioli, D. Alfe, SR. Krishnakumar, S. Sen Gupta, M. Veronese, S. Turchini, N. Bonini, A. Dal Corso, DD. Sarma, S. Baroni, C. Carbone, PHYSICAL REVIEW LETTERS 95 (2005) |
| 56. |
Phase stability and broken-symmetry transition of elemental lithium up to 140 GPa R. Rousseau, K. Uehara, DD. Klug, JS. Tse, CHEMPHYSCHEM 6, 1703 (2005) |
| 55. |
Dimerization of CO2 at high pressure and temperature F. Tassone, GL. Chiarotti, R. Rousseau, S. Scandolo, E. Tosatti, CHEMPHYSCHEM 6, 1752 (2005) |
| 54. |
An effective pseudopotential for modeling gold surface slabs for ab initio simulations R. Rousseau, R. Mazzarello, S. Scandolo, CHEMPHYSCHEM 6, 1756 (2005) |
| 53. |
Orbital magnetization in extended systems R. Resta, D. Ceresoli, T. Thonhauser, D. Vanderbilt, CHEMPHYSCHEM 6, 1815 (2005) |
| 52. |
Computer simulation of quantum melting in hydrogen clusters S. Baroni, S. Moroni, CHEMPHYSCHEM 6, 1884 (2005) |
| 51. |
Electron Tunneling through molecular media: A density functional study of Au/dithiol/Au systems Q. Sun, A. Selloni, G. Scoles, CHEMPHYSCHEM 6, 1906 (2005) |
| 50. |
From Luttinger liquid to Mott insulator: The correct low-energy description of the one-dimensional Hubbard model by an unbiased variational approach M. Capello, F. Becca, S. Yunoki, M. Fabrizio, S. Sorella, PHYSICAL REVIEW B 72 (2005) |
| 49. |
Characterization of Si-doped GaAs cross-sectional surfaces via ab initio simulations XM. Duan, M. Peressi, S. Baroni, PHYSICAL REVIEW B 72 (2005) |
| 48. |
Supersonic molecular beam deposition of pentacene thin films on two Ag(111) surfaces with different step densities MF. Danisman, L. Casalis, G. Scoles, PHYSICAL REVIEW B 72 (2005) |
| 47. |
Nanowire formation at metal-metal contacts E. Tosatti, SOLID STATE COMMUNICATIONS 135, 610 (2005) |
| 46. |
Electronic origin of disorder and diffusion at a molecule-metal interface: Self-assembled monolayers of CH3S on cu(111) M. Konopka, R. Rousseau, I. Stich, D. Marx, PHYSICAL REVIEW LETTERS 95 (2005) |
| 45. |
Diffusion Monte Carlo method with lattice regularization M. Casula, C. Filippi, S. Sorella, PHYSICAL REVIEW LETTERS 95 (2005) |
| 44. |
Thermal stability of the Rh(110) missing-row reconstruction: Combination of real-time core-level spectroscopy and ab initio modeling A. Baraldi, S. Lizzit, F. Bondino, G. Comelli, R. Rosei, C. Sbraccia, N. Bonini, S. Baroni, A. Mikkelsen, JN. Andersen, PHYSICAL REVIEW B 72 (2005) |
| 43. |
On-surface and sub-surface oxygen adsorption on Ag(210): Vibrational properties N. Bonini, A. Dal Corso, A. Kokalj, S. de Gironcoli, S. Baroni, SURFACE SCIENCE 587, 50 (2005) |
| 42. |
Optimization by quantum annealing: Lessons from simple cases L. Stella, GE. Santoro, E. Tosatti, PHYSICAL REVIEW B 72 (2005) |
| 41. |
Exciton self-trapping in bulk polyethylene D. Ceresoli, MC. Righi, E. Tosatti, S. Scandolo, G. Santoro, S. Serra, JOURNAL OF PHYSICS-CONDENSED MATTER 17, 4621 (2005) |
| 40. |
The spectra of mixed He-3-He-4 droplets S. Fantoni, R. Guardiola, J. Navarro, A. Zuker, JOURNAL OF CHEMICAL PHYSICS 123 (2005) |
| 39. |
Quantum compass model on the square lattice J. Dorier, F. Becca, F. Mila, PHYSICAL REVIEW B 72 (2005) |
| 38. |
Finite-temperature properties of frustrated classical spins coupled to the lattice C. Weber, F. Becca, F. Mila, PHYSICAL REVIEW B 72 (2005) |
| 37. |
Effect of electron correlations in Pd, Ni, and Co monowires M. Wierzbowska, A. Delin, E. Tosatti, PHYSICAL REVIEW B 72 (2005) |
| 36. |
Electron localization determines defect formation on ceria substrates F. Esch, S. Fabris, L. Zhou, T. Montini, C. Africh, P. Fornasiero, G. Comelli, R. Rosei, SCIENCE 309, 752 (2005) |
| 35. |
Metal work-function changes induced by organic adsorbates: A combined experimental and theoretical study V. De Renzi, R. Rousseau, D. Marchetto, R. Biagi, S. Scandolo, U. del Pennino, PHYSICAL REVIEW LETTERS 95 (2005) |
| 34. |
Computational materials science meets geophysics: dislocations and slip planes of MgO CR. Miranda, S. Scandolo, COMPUTER PHYSICS COMMUNICATIONS 169, 24 (2005) |
| 33. |
Resonating valence bond wave function: from lattice models to realistic systems M. Casula, S. Yunoki, C. Attaccalite, S. Sorella, COMPUTER PHYSICS COMMUNICATIONS 169, 386 (2005) |
| 32. |
Computational spectroscopy of doped He clusters S. Moroni, S. Baroni, COMPUTER PHYSICS COMMUNICATIONS 169, 404 (2005) |
| 31. |
Incommensurability of a confined system under shear OM. Braun, A. Vanossi, E. Tosatti, PHYSICAL REVIEW LETTERS 95 (2005) |
| 30. |
Optimization by quantum annealing: Lessons from hard satisfiability problems DA. Battaglia, GE. Santoro, E. Tosatti, PHYSICAL REVIEW E 71 (2005) |
| 29. |
Tails of the density of states in a random magnetic field R. Mazzarello, S. Kettemann, B. Kramer, PHYSICAL REVIEW B 71 (2005) |
| 28. |
Zero-temperature properties of the quantum dimer model on the triangular lattice A. Ralko, M. Ferrero, F. Becca, D. Ivanov, F. Mila, PHYSICAL REVIEW B 71 (2005) |
| 27. |
Wave function optimization in the variational Monte Carlo method S. Sorella, PHYSICAL REVIEW B 71 (2005) |
| 26. |
Mitochondrial deoxynucleotide pools in quiescent fibroblasts – A possible model for mitochondrial neurogastrointestinal encephalomyopathy (MNGIE) P. Ferraro, G. Pontarin, L. Crocco, S. Fabris, P. Reichard, V. Bianchi, JOURNAL OF BIOLOGICAL CHEMISTRY 280, 24472 (2005) |
| 25. |
Electron tunneling through molecular media Q. Sun, J. Liang, A. Selloni, G. Scoles, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 229, U797 (2005) |
| 24. |
Surprises in the phase diagram of an Anderson impurity model for a single C-60(n)- molecule L. De Leo, M. Fabrizio, PHYSICAL REVIEW LETTERS 94 (2005) |
| 23. |
Ab initio theory of planetary materials AR. Oganov, GD. Price, S. Scandolo, ZEITSCHRIFT FUR KRISTALLOGRAPHIE 220, 531 (2005) |
| 22. |
First-principles codes for computational crystallography in the Quantum-ESPRESSO package S. Scandolo, P. Giannozzi, C. Cavazzoni, S. de Gironcoli, A. Pasquarello, S. Baroni, ZEITSCHRIFT FUR KRISTALLOGRAPHIE 220, 574 (2005) |
| 21. |
Material surfaces and nanosystems close to the melting temperature U. Tartaglino, T. Zykova-Timan, F. Ercolessi, E. Tosatti, JOURNAL OF MATERIALS SCIENCE 40, 2141 (2005) |
| 20. |
Orientational ordering of ortho-para mixtures of crystals of homonuclear diatomic molecules: Theoretical evidence for reentrance B. Hetenyi, S. Scandolo, E. Tosatti, JOURNAL OF LOW TEMPERATURE PHYSICS 139, 753 (2005) |
| 19. |
Melting and nonmelting of solid surfaces and nanosystems U. Tartaglino, T. Zykova-Timan, F. Ercolessi, E. Tosatti, PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS 411, 291 (2005) |
| 18. |
Why are alkali halide surfaces not wetted by their own melt? T. Zykova-Timan, D. Ceresoli, U. Tartaglino, E. Tosatti, PHYSICAL REVIEW LETTERS 94 (2005) |
| 17. |
A combined spectroelectrochemical and computational study of the chemically reversible 2-electron reduction of [Ru-4(mu-RC2R)(2)(CO)(11)] clusters OF. Koentjoro, PJ. Low, R. Rousseau, C. Nervi, DS. Yufit, JAK. Howard, KA. Udachin, ORGANOMETALLICS 24, 1284 (2005) |
| 16. |
Comparative study of the adhesion, friction, and mechanical properties of CF3- and CH3-terminated alkanethiol monolayers JE. Houston, CM. Doelling, TK. Vanderlick, Y. Hu, G. Scoles, I. Wenzl, TR. Lee, LANGMUIR 21, 3926 (2005) |
| 15. |
Theoretical evidence for a reentrant phase diagram in ortho-para mixtures of solid H-2 at high pressure B. Hetenyi, S. Scandolo, E. Tosatti, PHYSICAL REVIEW LETTERS 94 (2005) |
| 14. |
d-wave pairing in lightly doped Mott insulators E. Plekhanov, F. Becca, S. Sorella, PHYSICAL REVIEW B 71 (2005) |
| 13. |
One-dimensional multiband correlated conductors and Anderson impurity physics M. Fabrizio, E. Tosatti, PHYSICAL REVIEW LETTERS 94 (2005) |
| 12. |
The electronic structure of 4d transition-metal monatomic wires A. Delin, E. Tosatti, JOURNAL OF PHYSICS-CONDENSED MATTER 16, 8061 (2004) |
| 11. |
Energetically driven reorganization of a modified catalytic surface under reaction conditions A. Locatelli, C. Sbraccia, S. Heun, S. Baroni, M. Kiskinova, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 127, 2351 (2005) |
| 10. |
Role of strong correlation in the recent angle-resolved photoemission spectroscopy experiments on cuprate superconductors S. Yunoki, E. Dagotto, S. Sorella, PHYSICAL REVIEW LETTERS 94 (2005) |
| 9. |
Linear response approach to the calculation of the effective interaction parameters in the LDA+U method M. Cococcioni, S. de Gironcoli, PHYSICAL REVIEW B 71 (2005) |
| 8. |
Rubber friction on wet and dry road surfaces: The sealing effect BNJ. Persson, U. Tartaglino, O. Albohr, E. Tosatti, PHYSICAL REVIEW B 71 (2005) |
| 7. |
Taming multiple valency with density functionals: A case study of defective ceria S. Fabris, S. de Gironcoli, S. Baroni, G. Vicario, G. Balducci, PHYSICAL REVIEW B 71 (2005) |
| 6. |
Variational description of Mott insulators M. Capello, F. Becca, M. Fabrizio, S. Sorella, E. Tosatti, PHYSICAL REVIEW LETTERS 94 (2005) |
| 5. |
On the nature of surface roughness with application to contact mechanics, sealing, rubber friction and adhesion BNJ. Persson, O. Albohr, U. Tartaglino, AI. Volokitin, E. Tosatti, JOURNAL OF PHYSICS-CONDENSED MATTER 17, R1 (2005) |
| 4. |
Back to square one for superfluidity S. Scandolo, G. Santoro, PHYSICS WORLD 17, 18 (2004) |
| 3. |
Neon adsorbed in carbon nanotube bundles MC. Gordillo, L. Brualla, S. Fantoni, PHYSICAL REVIEW B 70 (2004) |
| 2. |
Quantum annealing of the traveling-salesman problem R. Martonak, GE. Santoro, E. Tosatti, PHYSICAL REVIEW E 70 (2004) |
| 1. |
Engineering the reactivity of metal catalysts: A model study of methane dehydrogenation on Rh(111) A. Kokalj, N. Bonini, C. Sbraccia, S. de Gironcoli, S. Baroni, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 126, 16732 (2004) |
2005
