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2010top 
#
AUTHORs
TITLE
REFERENCE
798 Chen Y, Jayasekera T, Calzolari A, Kim KW, Nardelli MB Thermoelectric properties of graphene nanoribbons, junctions and superlattices J. Phys.-Condes. Matter 22 (2010)
797 Kivimaki A, Alvarez-Ruiz J, Coreno M, Stankiewicz M, Fronzoni G, Stener M, Decleva P S 2p photoabsorption of the SF5CF3 molecule: Experiment, theory and comparison with SF6 Chem. Phys. 375, 101-109 (2010)
796 Gulseren O, Manini N, Meyer E, Tosatti E, Urbakh M, Vanossi A New Trends in Nanotribology Tribol. Lett. 39, 227-227 (2010)
795 Biarnes X, Marchiori A, Giorgetti A, Lanzara C, Gasparini P, Carloni P, Born S, Brockhoff A, Behrens M, Meyerhof W Insights into the Binding of Phenyltiocarbamide (PTC) Agonist to Its Target Human TAS2R38 Bitter Receptor PLoS One 5 (2010)
794 Bendazzoli GL, Evangelisti S, Monari A, Resta R Kohn's localization in the insulating state: One-dimensional lattices, crystalline versus disordered J. Chem. Phys. 133 (2010)
793 Moras G, Ciacchi LC, Elsasser C, Gumbsch P, De Vita A Atomically Smooth Stress-Corrosion Cleavage of a Hydrogen-Implanted Crystal Phys. Rev. Lett. 105, 075502 (2010)
792 Dal Corso A Projector augmented-wave method: Application to relativistic spin-density functional theory Phys. Rev. B 82, 075116 (2010)
791 Schiro M, Fabrizio M Time-Dependent Mean Field Theory for Quench Dynamics in Correlated Electron Systems Phys. Rev. Lett. 105, 076401 (2010)
790 Wang YL, Fabris S, Costantini G, Kern K Tertiary Chiral Domains Assembled by Achiral Metal-Organic Complexes on Cu(110) J. Phys. Chem. C 114, 13020-13025 (2010)
789 Benassi A, Vanossi A, Santoro GE, Tosatti E Parameter-free dissipation in simulated sliding friction Phys. Rev. B 82, 081401 (2010)
788 Guerra R, Tartaglino U, Vanossi A, Tosatti E Ballistic nanofriction Nat. Mater. 9, 634-637 (2010)
787 Marenduzzo D, Micheletti C, Orlandini E Biopolymer organization upon confinement J. Phys.-Condes. Matter 22 (2010)
786 Ancilotto F, Barranco M, Pi M Motion of electrons in liquid He-4 Phys. Rev. B 82, 014517 (2010)
785 Zhang C, Raugei S, Eisenberg B, Carloni P Molecular Dynamics in Physiological Solutions: Force Fields, Alkali Metal Ions, and Ionic Strength J. Chem. Theory Comput. 6, 2167-2175 (2010)
784 Potestio R, Micheletti C, Orland H Knotted vs. Unknotted Proteins: Evidence of Knot-Promoting Loops PLoS Comput. Biol. 6 (2010)
783 Toffoli D, Decleva P Strong oscillations in the nondipole corrections to the photoelectron angular distributions from C-60 Phys. Rev. A 81, 061201 (2010)
782 Wade AC, Lizzit S, Petaccia L, Goldoni A, Diop D, Ustunel H, Fabris S, Baroni S Metallization of the C-60/Rh(100) interface revealed by valence photoelectron spectroscopy and density functional theory calculations J. Chem. Phys. 132 (2010)
781 Wang XQ, Shen MQ, Wang J, Fabris S Enhanced Oxygen Buffering by Substitutional and Interstitial Ni Point Defects in Ceria: A First-Principles DFT plus U Study J. Phys. Chem. C 114, 10221-10228 (2010)
780 Rossetti G, Magistrato A, Pastore A, Carloni P Hydrogen Bonding Cooperativity in polyQ beta-Sheets from First Principle Calculations J. Chem. Theory Comput. 6, 1777-1782 (2010)
779 Voitchovsky K, Kuna JJ, Contera SA, Tosatti E, Stellacci F Direct mapping of the solid-liquid adhesion energy with subnanometre resolution Nat. Nanotechnol. 5, 401-405 (2010)
778 Da Re M, Grubisic S, Ancilotto F Monte Carlo simulations of argon adsorption in nanoscopic linear channels Phys. Rev. B 81, 205427 (2010)
777 Tocchio LF, Becca F, Gros C Interaction-induced Fermi-surface renormalization in the t(1)-t(2) Hubbard model close to the Mott-Hubbard transition Phys. Rev. B 81, 205109 (2010)
776 Carrasquilla J, Becca F, Trombettoni A, Fabrizio M Characterization of the Bose-glass phase in low-dimensional lattices Phys. Rev. B 81, 195129 (2010)
775 Mouketo L, Binggeli N, M'Passi-Mabiala B Magnetism at the V/Gd interface J. Phys.-Condes. Matter 22 (2010)
774 Giacometti A, Lado F, Largo J, Pastore G, Sciortino F Effects of patch size and number within a simple model of patchy colloids J. Chem. Phys. 132 (2010)
773 Gandolfi S, Illarionov AY, Fantoni S, Miller JC, Pederiva F, Schmidt KE Microscopic calculation of the equation of state of nuclear matter and neutron star structure Mon. Not. Roy. Astron. Soc. 404, L35-L39 (2010)
772 Gava P, Dal Corso A, Smogunov A, Tosatti E Magnetism-induced ballistic conductance changes in palladium nanocontacts Eur. Phys. J. B 75, 57-64 (2010)
771 Crespo Y, Marinelli F, Pietrucci F, Laio A Metadynamics convergence law in a multidimensional system Phys. Rev. E 81, 055701 (2010)
770 Marchese R, Grandori R, Carloni P, Raugei S On the Zwitterionic Nature of Gas-Phase Peptides and Protein Ions PLoS Comput. Biol. 6 (2010)
769 Casula M, Moroni S, Sorella S, Filippi C Size-consistent variational approaches to nonlocal pseudopotentials: Standard and lattice regularized diffusion Monte Carlo methods revisited J. Chem. Phys. 132 (2010)
768 Piccinin S, Stampfl C Predicting order-disorder phase transitions of O/Pd(111) from ab initio Wang-Landau Monte Carlo calculations Phys. Rev. B 81, 155427 (2010)
767 Ghaderi N, Peressi M, Binggeli N, Akbarzadeh H Structural properties and energetics of intrinsic and Si-doped GaAs nanowires: First-principles pseudopotential calculations Phys. Rev. B 81, 155311 (2010)
766 Han XJ, Bergqvist L, Dederichs PH, Muller-Krumbhaar H, Christie JK, Scandolo S, Tangney P Polarizable interatomic force field for TiO2 parametrized using density functional theory Phys. Rev. B 81, 134108 (2010)
765 Vitali L, Levita G, Ohmann R, Comisso A, De Vita A, Kern K Portrait of the potential barrier at metal-organic nanocontacts Nat. Mater. 9, 320-323 (2010)
764 Leone V, Marinelli F, Carloni P, Parrinello M Targeting biomolecular flexibility with metadynamics Curr. Opin. Struct. Biol. 20, 148-154 (2010)
763 Resta R Electrical polarization and orbital magnetization: the modern theories J. Phys.-Condes. Matter 22 (2010)
762 Calzolari A, Monti S, Ruini A, Catellani A Hydration of cyanin dyes J. Chem. Phys. 132 (2010)
761 Ghosh P, Gebauer R Computational approaches to charge transfer excitations in a zinc tetraphenylporphyrin and C-70 complex J. Chem. Phys. 132 (2010)
760 Cossio P, Marinelli F, Laio A, Pietrucci F Optimizing the Performance of Bias-Exchange Metadynamics: Folding a 48-Residue LysM Domain Using a Coarse-Grained Model J. Phys. Chem. B 114, 3259-3265 (2010)
759 Borghi G, Fabrizio M, Tosatti E Strongly correlated metal interfaces in the Gutzwiller approximation Phys. Rev. B 81, 115134 (2010)
758 Umari P, Stenuit G, Baroni S GW quasiparticle spectra from occupied states only Phys. Rev. B 81, 115104 (2010)
757 Munoz-Lopez FJ, Raugei S, De la Rosa MA, Diaz-Quintana AJ, Carloni P Changes in non-core regions stabilise plastocyanin from the thermophilic cyanobacterium Phormidium laminosum J. Biol. Inorg. Chem. 15, 329-338 (2010)
756 Stojic N, Mentes TO, Binggeli N, Nino MA, Locatelli A, Bauer E Temperature dependence of surface stress across an order-disorder transition: p(1x2)O/W(110) Phys. Rev. B 81, 115437 (2010)
755 Silvi P, Giovannetti V, Calabrese P, Santoro GE, Fazio R Entanglement renormalization and boundary critical phenomena J. Stat. Mech.-Theory Exp. (2010)
754 Baroni S, Gebauer R, Malcioglu OB, Saad Y, Umari P, Xian JW Harnessing molecular excited states with Lanczos chains J. Phys.-Condes. Matter 22 (2010)
753 Martin-Samos L, Roma G, Rinke P, Limoge Y Charged Oxygen Defects in SiO2: Going beyond Local and Semilocal Approximations to Density Functional Theory Phys. Rev. Lett. 104, 075502 (2010)
752 Filippov AE, Vanossi A, Urbakh M Origin of Friction Anisotropy on a Quasicrystal Surface Phys. Rev. Lett. 104, 074302 (2010)
751 Ruberto R, Pastore G, Tosi MP Structural connectivity and ionic transport in molten ZnCl2: Optimization of chlorine interaction parameters Physica B 405, 974-980 (2010)
750 Schiro M Real-time dynamics in quantum impurity models with diagrammatic Monte Carlo Phys. Rev. B 81, 085126 (2010)
749 Subasi AL, Pieri P, Senatore G, Tanatar B Stability of Sarma phases in density imbalanced electron-hole bilayer systems Phys. Rev. B 81, 075436 (2010)
748 Dal Corso A Density functional perturbation theory within the projector augmented wave method Phys. Rev. B 81, 075123 (2010)
747 Leonov I, Korotin D, Binggeli N, Anisimov VI, Vollhardt D Computation of correlation-induced atomic displacements and structural transformations in paramagnetic KCuF3 and LaMnO3 Phys. Rev. B 81, 075109 (2010)
746 Pezzoli ME, Becca F Ground-state properties of the disordered Hubbard model in two dimensions Phys. Rev. B 81, 075106 (2010)
745 Giacomazzi L, Scandolo S Gypsum under pressure: A first-principles study Phys. Rev. B 81, 064103 (2010)
744 Lucignano P, Fabrizio M, Tagliacozzo A Destruction of Kondo correlations in a four electron quantum dot with spin-orbit interactions Physica E 42, 860-863 (2010)
743 Piccinin S, Zafeiratos S, Stampfl C, Hansen TW, Havecker M, Teschner D, Bukhtiyarov VI, Girgsdies F, Knop-Gericke A, Schlogl R, Scheffler M Alloy Catalyst in a Reactive Environment: The Example of Ag-Cu Particles for Ethylene Epoxidation Phys. Rev. Lett. 104, 035503 (2010)
742 Calzolari A, Jin W, Reutt-Robey JE, Nardelli MB Substrate-Mediated Intermolecular Hybridization in Binary Phthalocyanine Superstructures J. Phys. Chem. C 114, 1041-1045 (2010)
741 Aballe L, Barinov A, Stojic N, Binggeli N, Mentes TO, Locatelli A, Kiskinova M The electron density decay length effect on surface reactivity J. Phys.-Condes. Matter 22 (2010)
740 Hernando A, Barranco M, Mayol R, Pi M, Ancilotto F, Bunermann O, Stienkemeier F Absorption Spectrum of Na Atoms Attached to Helium Nanodroplets J. Low Temp. Phys. 158, 105-111 (2010)
739 Negri C, Manini N, Vanossi A, Santoro GE, Tosatti E AFM dissipation topography of soliton superstructures in adsorbed overlayers Phys. Rev. B 81, 045417 (2010)
738 Amezaga A, Holmstrom E, Lizarraga R, Menendez-Proupin E, Bartolo-Perez P, Giannozzi P Quantitative local environment characterization in amorphous oxides Phys. Rev. B 81, 014210 (2010)
737 Faussurier G, Blancard C, Silvestrelli PL Effective pair potentials using an ab initio variational approach Phys. Rev. B 81, 014206 (2010)
736 Vesselli E, Rizzi M, De Rogatis L, Ding XL, Baraldi A, Comelli G, Savio L, Vattuone L, Rocca M, Fornasiero P, Baldereschi A, Peressi M Hydrogen-Assisted Transformation of CO2 on Nickel: The Role of Formate and Carbon Monoxide J. Phys. Chem. Lett. 1, 402-406 (2010)
735 Baroni S, Giannozzi P, Isaev E Density-Functional Perturbation Theory for Quasi-Harmonic Calculations REV MINERAL GEOCHEM 71, 39-57 (2010)

2009top 
#
AUTHORs
TITLE
REFERENCE
734 Marenduzzo D, Orlandini E, Stasiak A, Sumners D, Tubiana L, Micheletti C DNA-DNA interactions in bacteriophage capsids are responsible for the observed DNA knotting Proc. Natl. Acad. Sci. U. S. A. 106, 22269-22274 (2009)
733 Holland DMP, Shaw DA, Stener M, Decleva P A study of the valence shell electronic structure of hexafluorobenzene using photoabsorption and photoelectron spectroscopy, and TDDFT calculations J. Phys. B-At. Mol. Opt. Phys. 42 (2009)
732 Carnevale V, Raugei S Structural aspects of the solvation shell of lysine and acetylated lysine: A Car-Parrinello and classical molecular dynamics investigation J. Chem. Phys. 131 (2009)
731 Caneva T, Murphy M, Calarco T, Fazio R, Montangero S, Giovannetti V, Santoro GE Optimal Control at the Quantum Speed Limit Phys. Rev. Lett. 103, 240501 (2009)
730 Dai JY, Yuan JM, Giannozzi P Gas adsorption on graphene doped with B, N, Al, and S: A theoretical study Appl. Phys. Lett. 95 (2009)
729 Sciortino F, Giacometti A, Pastore G Phase Diagram of Janus Particles Phys. Rev. Lett. 103, 237801 (2009)
728 Taioli S, Umari P, De Souza MM Electronic properties of extended graphene nanomaterials from GW calculations Phys. Status Solidi B-Basic Solid State Phys. 246, 2572-2576 (2009)
727 Lanata N, Barone P, Fabrizio M Superconductivity in the doped bilayer Hubbard model Phys. Rev. B 80, 224524 (2009)
726 Carleo G, Tarzia M, Zamponi F Bose-Einstein Condensation in Quantum Glasses Phys. Rev. Lett. 103, 215302 (2009)
725 Castelli IE, Capozza R, Vanossi A, Santoro GE, Manini N, Tosatti E Tribology of the lubricant quantized sliding state J. Chem. Phys. 131 (2009)
724 Giacometti A, Lado F, Largo J, Pastore G, Sciortino F Phase diagram and structural properties of a simple model for one-patch particles J. Chem. Phys. 131 (2009)
723 Dai JY, Giannozzi P, Yuan JM Adsorption of pairs of NOx molecules on single-walled carbon nanotubes and formation of NO + NO3 from NO2 Surf. Sci. 603, 3234-3238 (2009)
722 Ancilotto F, Barranco M, Hernandez ES, Pi M Helium in Nanoconfinement: Interplay Between Geometry and Wetting Behavior J. Low Temp. Phys. 157, 174-205 (2009)
721 Lucas M, Zhang XH, Palaci I, Klinke C, Tosatti E, Riedo E Hindered rolling and friction anisotropy in supported carbon nanotubes Nat. Mater. 8, 876-881 (2009)
720 Castaneda R, Carrasquilla J, Garcia-Sucerquia J Definition and invariance properties of the complex degree of spatial coherence J. Opt. Soc. Am. A-Opt. Image Sci. Vis. 26, 2459-2465 (2009)
719 Ancilotto F, Barranco M, Pi M Negative impurity ions in liquid He-4 Phys. Rev. B 80, 174504 (2009)
718 Sangaletti L, Borghetti P, Ghosh P, Pagliara S, Vilmercati P, Castellarin-Cudia C, Floreano L, Cossaro A, Verdini A, Gebauer R, Goldoni A Polymerization effects and localized electronic states in condensed-phase eumelanin Phys. Rev. B 80, 174203 (2009)
717 Braun OM, Tosatti E Kinetics of stick-slip friction in boundary lubrication EPL 88 (2009)
716 Marchi M, Azadi S, Casula M, Sorella S Resonating valence bond wave function with molecular orbitals: Application to first-row molecules J. Chem. Phys. 131 (2009)
715 Aleksiev T, Potestio R, Pontiggia F, Cozzini S, Micheletti C PiSQRD: a web server for decomposing proteins into quasi-rigid dynamical domains Bioinformatics 25, 2743-2744 (2009)
714 Micheletti C, Orland H MISTRAL: a tool for energy-based multiple structural alignment of proteins Bioinformatics 25, 2663-2669 (2009)
713 Mattioli G, Filippone F, Giannozzi P, Caminiti R, Bonapasta AA Ab initio Theoretical Investigation of Phthalocyanine-Semiconductor Hybrid Systems Chem. Mat. 21, 4555-4567 (2009)
712 Simona F, Magistrato A, Dal Peraro M, Cavalli A, Vila AJ, Carloni P Common Mechanistic Features among Metallo-beta-lactamases A COMPUTATIONAL STUDY OF AEROMONAS HYDROPHILA CphA ENZYME J. Biol. Chem. 284, 28164-28171 (2009)
711 Paolicelli G, Rovatti M, Vanossi A, Valeri S Controlling single cluster dynamics at the nanoscale Appl. Phys. Lett. 95 (2009)
710 Silvestrelli PL, Toigo F, Ancilotto F van der Waals Effects in Interfacial Water on the Cl- and H-Terminated Si(111) Surfaces J. Phys. Chem. C 113, 17124-17131 (2009)
709 Giacomazzi L, Umari P First-principles investigation of electronic, structural, and vibrational properties of a-Si3N4 Phys. Rev. B 80, 144201 (2009)
708 Gandolfi S, Illarionov AY, Pederiva F, Schmidt KE, Fantoni S Equation of state of low-density neutron matter, and the S-1(0) pairing gap Phys. Rev. C 80, 045802 (2009)
707 Giannozzi P, Baroni S, Bonini N, Calandra M, Car R, Cavazzoni C, Ceresoli D, Chiarotti GL, Cococcioni M, Dabo I, Dal Corso A, de Gironcoli S, Fabris S, Fratesi G, Gebauer R, Gerstmann U, Gougoussis C, Kokalj A, Lazzeri M, Martin-Samos L, Marzari N, Mauri F, Mazzarello R, Paolini S, Pasquarello A, Paulatto L, Sbraccia C, Scandolo S, Sclauzero G, Seitsonen AP, Smogunov A, Umari P, Wentzcovitch RM QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials J. Phys.-Condes. Matter 21 (2009)
706 Tangney P, Scandolo S Melting slope of MgO from molecular dynamics and density functional theory J. Chem. Phys. 131 (2009)
705 Raji AT, Scandolo S, Mazzarello R, Nsengiyumva S, Harting M, Britton DT Ab initio study of Kr in hcp Ti: Diffusion, formation and stability of small Kr-vacancy clusters Nucl. Instrum. Methods Phys. Res. Sect. B-Beam Interact. Mater. Atoms 267, 2991-2994 (2009)
704 Thonhauser T, Ceresoli D, Mostofi AA, Marzari N, Resta R, Vanderbilt D A converse approach to the calculation of NMR shielding tensors J. Chem. Phys. 131 (2009)
703 Kranjc A, Bongarzone S, Rossetti G, Biarnes X, Cavalli A, Bolognesi ML, Roberti M, Legname G, Carloni P Docking Ligands on Protein Surfaces: The Case Study of Prion Protein J. Chem. Theory Comput. 5, 2565-2573 (2009)
702 Carleo G, Moroni S, Baroni S Zero-temperature dynamics of solid He-4 from quantum Monte Carlo simulations Phys. Rev. B 80, 094301 (2009)
701 Capozza R, Vanossi A, Vezzani A, Zapperi S Suppression of Friction by Mechanical Vibrations Phys. Rev. Lett. 103, 085502 (2009)
700 Nardelli A, Fronzoni G, Stener M Theoretical Study on the X-ray Absorption at the Sulfur K-Edge in Gold Nanoparticles Protected by Thiolates J. Phys. Chem. C 113, 14844-14851 (2009)
699 D'Arco M, Giniatullin R, Leone V, Carloni P, Birsa N, Nair A, Nistri A, Fabbretti E The C-terminal Src Inhibitory Kinase (Csk)-mediated Tyrosine Phosphorylation Is a Novel Molecular Mechanism to Limit P2X(3) Receptor Function in Mouse Sensory Neurons J. Biol. Chem. 284, 21393-21401 (2009)
698 Casula M, Marchi M, Azadi S, Sorella S A consistent description of the iron dimer spectrum with a correlated single-determinant wave function Chem. Phys. Lett. 477, 255-258 (2009)
697 Robertazzi A, Vargiu AV, Magistrato A, Ruggerone P, Carloni P, de Hoog P, Reedijk J Copper-1,10-Phenanthroline Complexes Binding to DNA: Structural Predictions from Molecular Simulations J. Phys. Chem. B 113, 10881-10890 (2009)
696 Silvestrelli PL Are There Immobilized Water Molecules around Hydrophobic Groups? Aqueous Solvation of Methanol from First Principles J. Phys. Chem. B 113, 10728-10731 (2009)
695 Camellone MF, Fabris S Reaction Mechanisms for the CO Oxidation on Au/CeO2 Catalysts: Activity of Substitutional Au3+/Au+ Cations and Deactivation of Supported Au+ Adatoms J. Am. Chem. Soc. 131, 10473-10483 (2009)
694 Turchini S, Catone D, Contini G, Zema N, Irrera S, Stener M, Di Tommaso D, Decleva P, Prosperi T Conformational Effects in Photoelectron Circular Dichroism of Alaninol ChemPhysChem 10, 1839-1846 (2009)
693 Zen A, de Chiara C, Pastore A, Micheletti C Using dynamics-based comparisons to predict nucleic acid binding sites in proteins: an application to OB-fold domains Bioinformatics 25, 1876-1883 (2009)
692 Marsili M, Pulci O, Palummo M, Silvestrelli PL, Del Sole R Electronic and optical properties of acetylene and ethylene on Si(001) Superlattices Microstruct. 46, 240-245 (2009)
691 Miani A, Helfand MS, Raugei S Ab Initio Raman Spectra of beta-Lactamase Inhibitor Intermediates Bound to E166A SHV beta-Lactamase J. Chem. Theory Comput. 5, 2158-2172 (2009)
690 Lupieri P, Nguyen CHH, Bafghi ZG, Giorgetti A, Carloni P Computational molecular biology approaches to ligand-target interactions HFSP J. 3, 228-239 (2009)
689 Tocchio LF, Parola A, Gros C, Becca F Spin-liquid and magnetic phases in the anisotropic triangular lattice: The case of kappa-(ET)(2)X Phys. Rev. B 80, 064419 (2009)
688 Marinelli F, Pietrucci F, Laio A, Piana S A Kinetic Model of Trp-Cage Folding from Multiple Biased Molecular Dynamics Simulations PLoS Comput. Biol. 5 (2009)
687 Bianchettin L, Baraldi A, de Gironcoli S, Vesselli E, Lizzit S, Comelli G, Rosei R Surface Core Level Shift: High Sensitive Probe to Oxygen-Induced Reconstruction of Rh(100) J. Phys. Chem. C 113, 13192-13198 (2009)
686 Coslovich D, Pastore G Dynamics and energy landscape in a tetrahedral network glass-former: direct comparison with models of fragile liquids J. Phys.-Condes. Matter 21 (2009)
685 Adebayo GA, Liang YF, Miranda CR, Scandolo S Infrared absorption of MgO at high pressures and temperatures: A molecular dynamic study J. Chem. Phys. 131 (2009)
684 Ratnam JV, Giorgi F, Kaginalkar A, Cozzini S Simulation of the Indian monsoon using the RegCM3-ROMS regional coupled model Clim. Dyn. 33, 119-139 (2009)
683 Lucignano P, Mazzarello R, Smogunov A, Fabrizio M, Tosatti E Kondo conductance in an atomic nanocontact from first principles Nat. Mater. 8, 563-567 (2009)
682 Conte AM, Ippoliti E, Del Sole R, Carloni P, Pulci O Many-Body Perturbation Theory Extended to the Quantum Mechanics/Molecular Mechanics Approach: Application to Indole in Water Solution J. Chem. Theory Comput. 5, 1822-1828 (2009)
681 Brancia FL, Stener M, Magistrato A A Density Functional Theory (DFT) Study on Gas-Phase Proton Transfer Reactions of Derivatized and Underivatized Peptide Ions Generated by Matrix-Assisted Laser Desorption Ionization J. Am. Soc. Mass Spectrom. 20, 1327-1333 (2009)
680 Marchi M, De Palo S, Moroni S, Senatore G Correlation energy and spin susceptibility of a two-valley two-dimensional electron gas Phys. Rev. B 80, 035103 (2009)
679 Camellone MF, Kuhne TD, Passerone D Density functional theory study of self-trapped holes in disordered SiO2 Phys. Rev. B 80, 033203 (2009)
678 Patane D, Amico L, Silva A, Fazio R, Santoro GE Adiabatic dynamics of a quantum critical system coupled to an environment: Scaling and kinetic equation approaches Phys. Rev. B 80, 024302 (2009)
677 Wu Z, Justo JF, da Silva CRS, de Gironcoli S, Wentzcovitch RM Anomalous thermodynamic properties in ferropericlase throughout its spin crossover transition Phys. Rev. B 80, 014409 (2009)
676 Heidarian D, Sorella S, Becca F Spin-12 Heisenberg model on the anisotropic triangular lattice: From magnetism to a one-dimensional spin liquid Phys. Rev. B 80, 012404 (2009)
675 Crespo Y, Laio A, Santoro GE, Tosatti E Calculating thermodynamics properties of quantum systems by a non-Markovian Monte Carlo procedure Phys. Rev. E 80, 015702 (2009)
674 Gentile P, De Leo L, Fabrizio M, Tosatti E Lack of Kondo screening at nanocontacts of nearly magnetic metals EPL 87 (2009)
673 Stener M, Fronzoni G, Decleva P Time Dependent Density Functional Theory description of giant resonances in transition metal complexes: The photoionization dynamics of Cr(CO)(6) Chem. Phys. 361, 49-60 (2009)
672 Silvestrelli PL Improvement in hydrogen bond description using van der Waals-corrected DFT: The case of small water clusters Chem. Phys. Lett. 475, 285-288 (2009)
671 Potestio R, Pontiggia F, Micheletti C Coarse-Grained Description of Protein Internal Dynamics: An Optimal Strategy for Decomposing Proteins in Rigid Subunits Biophys. J. 96, 4993-5002 (2009)
670 Rocca D, Gebauer R, De Angelis F, Nazeeruddin MK, Baroni S Time-dependent density functional theory study of squaraine dye-sensitized solar cells Chem. Phys. Lett. 475, 49-53 (2009)
669 Khafizov K, Lattanzi G, Carloni P G protein inactive and active forms investigated by simulation methods Proteins 75, 919-930 (2009)
668 Capone M, Fabrizio M, Castellani C, Tosatti E Colloquium: Modeling the unconventional superconducting properties of expanded A(3)C(60) fullerides Rev. Mod. Phys. 81, 943-958 (2009)
667 Bunermann O, Dvorak M, Stienkemeier F, Hernando A, Mayol R, Pi M, Barranco M, Ancilotto F Calcium atoms attached to mixed helium droplets: A probe for the He-3-He-4 interface Phys. Rev. B 79, 214511 (2009)
666 Marchi M, De Palo S, Moroni S, Senatore G Pair distribution functions of the two-dimensional electron gas with two symmetric valleys J. Phys. A-Math. Theor. 42 (2009)
665 Shulenburger L, Casula M, Senatore G, Martin RM Spin resolved energy parametrization of a quasi-one-dimensional electron gas J. Phys. A-Math. Theor. 42 (2009)
664 De Palo S, Moroni S, Senatore G Disorder effect on the spin susceptibility of the two-dimensional one-valley electron gas J. Phys. A-Math. Theor. 42 (2009)
663 Barinov A, Malcioglu OB, Fabris S, Sun T, Gregoratti L, Dalmiglio M, Kiskinova M Initial Stages of Oxidation on Graphitic Surfaces: Photoemission Study and Density Functional Theory Calculations J. Phys. Chem. C 113, 9009-9013 (2009)
662 Huang LP, Rocca D, Baroni S, Gubbins KE, Nardelli MB Molecular design of photoactive acenes for organic photovoltaics J. Chem. Phys. 130 (2009)
661 Nguyen HV, de Gironcoli S Efficient calculation of exact exchange and RPA correlation energies in the adiabatic-connection fluctuation-dissipation theory Phys. Rev. B 79, 205114 (2009)
660 Umari P, Stenuit G, Baroni S Optimal representation of the polarization propagator for large-scale GW calculations Phys. Rev. B 79, 201104 (2009)
659 Gandolfi S, Illarionov AY, Schmidt KE, Pederiva F, Fantoni S Quantum Monte Carlo calculation of the equation of state of neutron matter Phys. Rev. C 79, 054005 (2009)
658 Silvestrelli PL van der Waals Interactions in Density Functional Theory Using Wannier Functions J. Phys. Chem. A 113, 5224-5234 (2009)
657 Sun J, Klug DD, Martonak R, Montoya JA, Lee MS, Scandolo S, Tosatti E High-pressure polymeric phases of carbon dioxide Proc. Natl. Acad. Sci. U. S. A. 106, 6077-6081 (2009)
656 Nair AV, Anselmi C, Mazzolini M Movements of native C505 during channel gating in CNGA1 channels Eur. Biophys. J. Biophys. Lett. 38, 465-478 (2009)
655 Dell'Anna L, Fantoni S, Sodano P, Trombettoni A Effect of random on-site energies on the critical temperature of a lattice Bose gas Laser Phys. 19, 571-577 (2009)
654 Citro R, De Palo S, Orignac E, Pedri P, Chiofalo ML Probing 1D super-strongly correlated dipolar quantum gases Laser Phys. 19, 554-557 (2009)
653 Pushpa R, Ghosh P, Narasimhan S, de Gironcoli S Effective coordination as a predictor of adsorption energies: A model study of NO on Rh(100) and Rh/MgO(100) surfaces Phys. Rev. B 79, 165406 (2009)
652 Feyer V, Plekan O, Prince KC, Sutara F, Skala T, Chab V, Matolin V, Stenuit G, Umari P Bonding at the organic/metal interface: Adenine to Cu(110) Phys. Rev. B 79, 155432 (2009)
651 Schiro M, Fabrizio M Real-time diagrammatic Monte Carlo for nonequilibrium quantum transport Phys. Rev. B 79, 153302 (2009)
650 Lee MS, Montoya JA, Scandolo S Thermodynamic stability of layered structures in compressed CO2 Phys. Rev. B 79, 144102 (2009)
649 Mazzarello R, Tosatti E Connection between magnetism and structure in Fe double chains on the Ir(100) surface Phys. Rev. B 79, 134402 (2009)
648 Faussurier G, Blancard C, Silvestrelli PL Evaluation of aluminum critical point using an ab initio variational approach Phys. Rev. B 79, 134202 (2009)
647 Stenuit G, Fahy S Optical transitions in dilute GaNxAs1-x nitrides: A comparison between ab initio and empirical pseudopotentials J. Phys. Chem. Solids 70, 769-777 (2009)
646 Giannozzi P, Cavazzoni C Large-scale computing with Quantum ESPRESSO Nuovo Cimento Soc. Ital. Fis. C-Colloq. Phys. 32, 49-52 (2009)
645 Carnevale V, Raugei S, Neri M, Pantano S, Micheletti C, Carloni P Multi-scale modeling of HIV-1 proteins Theochem-J. Mol. Struct. 898, 97-105 (2009)
644 Zhang XH, Santoro GE, Tartaglino U, Tosatti E Dynamical Chiral Symmetry Breaking in Sliding Nanotubes Phys. Rev. Lett. 102, 125502 (2009)
643 Fronzoni G, Stener M, Decleva P, de Simone M, Coreno M, Franceschi P, Furlani C, Prince KC X-ray Absorption Spectroscopy of VOCl3, CrO2Cl2, and MnO3Cl: An Experimental and Theoretical Study J. Phys. Chem. A 113, 2914-2925 (2009)
642 Tosatti E Fullerides in a Squeeze Science 323, 1570-1571 (2009)
641 Zheng B, Binggeli N Effects of chemical order and atomic relaxation on the electronic and magnetic properties of La2/3Sr1/3MnO3 J. Phys.-Condes. Matter 21 (2009)
640 Decleva P, Fronzoni G, Kivimaki A, Ruiz JA, Svensson S Shake-up transitions in S 2p, S 2s and F 1s photoionization of the SF6 molecule J. Phys. B-At. Mol. Opt. Phys. 42 (2009)
639 Ruberto R, Pastore G, Tosi MP Covalent-to-ionic transition in liquid zinc dichloride Phys. Lett. A 373, 1083-1088 (2009)
638 Canovi E, Rossini D, Fazio R, Santoro GE Adiabatic dynamics in a spin-1 chain with uniaxial single-spin anisotropy J. Stat. Mech.-Theory Exp. (2009)
637 Colletti L, Malet F, Pi M, Pederiva F Quantum Monte Carlo study of few-electron concentric double quantum rings Phys. Rev. B 79, 125315 (2009)
636 Nguyen HV, de Gironcoli S Van der Waals coefficients of atoms and molecules from a simple approximation for the polarizability Phys. Rev. B 79, 115105 (2009)
635 Ancilotto F, Barranco M, Hernandez ES, Hernando A, Pi M Helium on planar and nanostructured alkali-metal surfaces Phys. Rev. B 79, 104514 (2009)
634 Leone V, Lattanzi G, Molteni C, Carloni P Mechanism of Action of Cyclophilin A Explored by Metadynamics Simulations PLoS Comput. Biol. 5 (2009)
633 Silvestrelli PL, Benyahia K, Grubisic S, Ancilotto F, Toigo F Van der Waals interactions at surfaces by density functional theory using Wannier functions J. Chem. Phys. 130 (2009)
632 Autieri E, Faccioli P, Sega M, Pederiva F, Orland H Dominant reaction pathways in high-dimensional systems J. Chem. Phys. 130 (2009)
631 Borghi G, Fabrizio M, Tosatti E Surface Dead Layer for Quasiparticles Near a Mott Transition Phys. Rev. Lett. 102, 066806 (2009)
630 Giacomazzi L, Umari P, Pasquarello A Medium-range structure of vitreous SiO2 obtained through first-principles investigation of vibrational spectra Phys. Rev. B 79, 064202 (2009)
629 Bovensiepen U, Gahl C, Stahler J, Bockstedte M, Meyer M, Baletto F, Scandolo S, Zhu XY, Rubio A, Wolf M A Dynamic Landscape from Femtoseconds to Minutes for Excess Electrons at Ice-Metal Interfaces J. Phys. Chem. C 113, 979-988 (2009)
628 Vilmercati P, Castellarin-Cudia C, Gebauer R, Ghosh P, Lizzit S, Petaccia L, Cepek C, Larciprete R, Verdini A, Floreano L, Morgante A, Goldoni A Mesoscopic Donor-Acceptor Multilayer by Ultrahigh-Vacuum Codeposition of Zn-Tetraphenyl-Porphyrin and C-70 J. Am. Chem. Soc. 131, 644-652 (2009)
627 Velev JP, Duan CG, Burton JD, Smogunov A, Niranjan MK, Tosatti E, Jaswal SS, Tsymbal EY Magnetic Tunnel Junctions with Ferroelectric Barriers: Prediction of Four Resistance States from First Principles Nano Lett. 9, 427-432 (2009)
626 Pham TA, Gebauer R, Scandolo S Magnetism and vibrations in the phase epsilon of oxygen Solid State Commun. 149, 160-162 (2009)
625 Nissenbaum D, Spanu L, Attaccalite C, Barbiellini B, Bansil A Resonating-valence-bond ground state of lithium nanoclusters Phys. Rev. B 79, 035416 (2009)
624 Pezzoli ME, Becca F, Fabrizio M, Santoro G Local moments and magnetic order in the two-dimensional Anderson-Mott transition Phys. Rev. B 79, 033111 (2009)
623 Menendez-Proupin E, Giannozzi P, Peralta J, Gutierrez G Ab initio molecular dynamics study of amorphous CdTeOx alloys: Structural properties Phys. Rev. B 79, 014205 (2009)
622 Gaio M, Silvestrelli PL Efficient calculation of Madelung constants for cubic crystals Phys. Rev. B 79, 012102 (2009)
621 De Francesco R, Stener M, Fronzoni G S K-edge NEXAFS spectra of model systems for SO2 on TiO2 (110): a TDDFT simulation Phys. Chem. Chem. Phys. 11, 1146-1151 (2009)
620 Sooambar C, Troiani V, Bruno C, Marcaccio M, Paolucci F, Listorti A, Belbakra A, Armaroli N, Magistrato A, De Zorzi R, Geremia S, Bonifazi D Synthesis, photophysical, electrochemical, and electrochemiluminescent properties of 5,15-bis(9-anthracenyl)porphyrin derivatives Org. Biomol. Chem. 7, 2402-2413 (2009)
619 Colussi S, Gayen A, Camellone MF, Boaro M, Llorca J, Fabris S, Trovarelli A Nanofaceted Pd-O Sites in Pd-Ce Surface Superstructures: Enhanced Activity in Catalytic Combustion of Methane Angew. Chem.-Int. Edit. 48, 8481-8484 (2009)

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618 Rossetti G, Magistrato A, Pastore A, Persichetti F, Carloni P Structural Properties of Polyglutamine Aggregates Investigated via Molecular Dynamics Simulations J. Phys. Chem. B 112, 16843-16850 (2008)
617 Pontiggia F, Zen A, Micheletti C Small- and Large-Scale Conformational Changes of Adenylate Kinase: A Molecular Dynamics Study of the Subdomain Motion and Mechanics Biophys. J. 95, 5901-5912 (2008)
616 Tosatti E SUPERCONDUCTIVITY Squash and sandwiches Nat. Mater. 7, 929-930 (2008)
615 Levita G, Petaccia L, Comisso A, Lizzit S, Larciprete R, Goldoni A, De Vita A A Spectroscopic and ab Initio Study of the Formation of Graphite and Carbon Nanotubes from Thermal Decomposition of Silicon Carbide Nano Lett. 8, 4335-4341 (2008)
614 Toffoli D, Decleva P Nondipolar effects in the photoionization dynamics of carbon tetrafluoride Phys. Rev. A 78, 063402 (2008)
613 Bolognesi P, Toffoli D, Decleva P, Feyer V, Pravica L, Avaldi L The dipole and non-dipole parameters of the N K shell of the N-2 molecule up to 80 eV above threshold J. Phys. B-At. Mol. Opt. Phys. 41 (2008)
612 Ceresoli D, Zykova-Timan T, Tartaglino U, Tosatti E Alkali halide surfaces near melting: Wetting and nanofriction properties Mater. Sci. Eng. A-Struct. Mater. Prop. Microstruct. Process. 495, 32-35 (2008)
611 Dal Corso A Ab initio phonon dispersions of face centered cubic Pb: effects of spin-orbit coupling J. Phys.-Condes. Matter 20 (2008)
610 Kivimaki A, Ruiz JA, Coreno M, Stankiewicz M, Fronzoni G, Decleva P Photoelectron spectroscopy of sulfur L levels in the SF5CF3 molecule Chem. Phys. 353, 202-208 (2008)
609 Dell'Anna L, Fantoni S, Sodano P, Trombettoni A Critical temperature of non-interacting Bose gases on disordered lattices J. Stat. Mech.-Theory Exp. (2008)
608 Hernando A, Barranco M, Mayol R, Pi M, Ancilotto F Density functional theory of the structure of magnesium-doped helium nanodroplets Phys. Rev. B 78, 184515 (2008)
607 Braun OM, Manini N, Tosatti E Role of lubricant molecular shape in microscopic friction Phys. Rev. B 78, 195402 (2008)
606 Walker BG, Hendy SC, Gebauer R, Tilley RD Application of Lanczos-based time-dependent density-functional theory approach to semiconductor nanoparticle quantum dots Eur. Phys. J. B 66, 7-15 (2008)
605 Kermode JR, Albaret T, Sherman D, Bernstein N, Gumbsch P, Payne MC, Csanyi G, De Vita A Low-speed fracture instabilities in a brittle crystal Nature 455, 1224-U41 (2008)
604 Beaudet TD, Casula M, Kim J, Sorella S, Martin RM Molecular hydrogen adsorbed on benzene: Insights from a quantum Monte Carlo study J. Chem. Phys. 129 (2008)
603 Liu JW, Liu HY, Ferrer CF, Cao AQ, Anselmi C, Carloni P Molecular Dissection of Human Oncostatin M-Mediated Signal Transductions Through Site-Directed Mutagenesis Circulation 118, S571-S572 (2008)
602 Patane D, Silva A, Amico L, Fazio R, Santoro GE Adiabatic Dynamics in Open Quantum Critical Many-Body Systems Phys. Rev. Lett. 101, 175701 (2008)
601 Micheletti C, Marenduzzo D, Orlandini E, Sumners DW Simulations of knotting in confined circular DNA Biophys. J. 95, 3591-3599 (2008)
600 Herrera FE, Chesi A, Paleologou KE, Schmid A, Munoz A, Vendruscolo M, Gustincich S, Lashuel HA, Carloni P Inhibition of alpha-Synuclein Fibrillization by Dopamine Is Mediated by Interactions with Five C-Terminal Residues and with E83 in the NAC Region PLoS One 3 (2008)
599 Murdachaew G, de Gironcoli S, Scoles G Toward an accurate and efficient theory of physisorption. I. Development of an augmented density-functional theory model J. Phys. Chem. A 112, 9993-10005 (2008)
598 Galera RM, Joly Y, Rogalev A, Binggeli N The quadrupolar contribution to x-ray magnetic circular dichroism in REZn compounds J. Phys.-Condes. Matter 20 (2008)
597 Gillan MJ, Alfe D, De Gironcoli S, Manby FR High-precision calculation of Hartree-Fock energy of crystals J. Comput. Chem. 29, 2098-2106 (2008)
596 Vitali L, Fabris S, Conte AM, Brink S, Ruben M, Baroni S, Kern K Electronic Structure of Surface-supported Bis(phthalocyaninato) terbium(III) Single Molecular Magnets Nano Lett. 8, 3364-3368 (2008)
595 Hong R, Magistrato A, Carloni P Anthrax Lethal Factor Investigated by Molecular Simulations J. Chem. Theory Comput. 4, 1745-1756 (2008)
594 Vargiu AV, Ruggerone P, Magistrato A, Carloni P Dissociation of minor groove binders from DNA: insights from metadynamics simulations Nucleic Acids Res. 36, 5910-5921 (2008)
593 Gava P, Kokalj A, de Gironcoli S, Baroni S Adsorption of chlorine on Ag(111): No subsurface Cl at low coverage Phys. Rev. B 78, 165419 (2008)
592 Shulenburger L, Casula M, Senatore G, Martin RM Correlation effects in quasi-one-dimensional quantum wires Phys. Rev. B 78, 165303 (2008)
591 Lucignano P, Santoro GE, Fabrizio M, Tosatti E Two-level physics in a model metallic break junction Phys. Rev. B 78, 155418 (2008)
590 Vanossi A, Santoro GE, Manini N, Tosatti E, Braun OM Lubricated friction between incommensurate substrates Tribol. Int. 41, 920-925 (2008)
589 Lanata N, Barone P, Fabrizio M Fermi-surface evolution across the magnetic phase transition in the Kondo lattice model Phys. Rev. B 78, 155127 (2008)
588 Gandolfi S, Illarionov AY, Fantoni S, Pederiva F, Schmidt KE Equation of state of superfluid neutron matter and the calculation of the S-1(0) pairing gap Phys. Rev. Lett. 101, 132501 (2008)
587 Mattioli G, Filippone F, Giannozzi P, Caminiti R, Bonapasta AA Theoretical design of coupled organic-inorganic systems Phys. Rev. Lett. 101, 126805 (2008)
586 Ralko A, Becca F, Poilblanc D Magnetic field induced transition in a quantum magnet described by the quantum dimer model Phys. Rev. Lett. 101, 117204 (2008)
585 Stener M, Nardelli A, Fronzoni G Theoretical study on the photoabsorption of MAu12- (M = V, Nb and Ta) Chem. Phys. Lett. 462, 358-364 (2008)
584 Braun OM, Tosatti E Molecular rolling friction: the cogwheel model J. Phys.-Condes. Matter 20 (2008)
583 Castelli IE, Manini N, Capozza R, Vanossi A, Santoro GE, Tosatti E Role of transverse displacements for a quantized-velocity state of a lubricant J. Phys.-Condes. Matter 20 (2008)
582 Korotin D, Kozhevnikov AV, Skornyakov SL, Leonov I, Binggeli N, Anisimov VI, Trimarchi G Construction and solution of a Wannier-functions based Hamiltonian in the pseudopotential plane-wave framework for strongly correlated materials Eur. Phys. J. B 65, 91-98 (2008)
581 Tayo B, Sorella S Exact Jastrow-Slater wave function for the one-dimensional Luttinger model Phys. Rev. B 78, 115117 (2008)
580 Caneva T, Fazio R, Santoro GE Adiabatic quantum dynamics of the Lipkin-Meshkov-Glick model Phys. Rev. B 78, 104426 (2008)
579 Ceccarelli M, Ruggerone P Physical Insights into Permeation of and Resistance to Antibiotics in Bacteria Curr. Drug Targets 9, 779-788 (2008)
578 Leonov I, Binggeli N, Korotin D, Anisimov VI, Stojic N, Vollhardt D Structural relaxation due to electronic correlations in the paramagnetic insulator KCuF3 Phys. Rev. Lett. 101, 096405 (2008)
577 Vesselli E, De Rogatis L, Ding XL, Baraldi A, Savio L, Vattuone L, Rocca M, Fornasiero P, Peressi M, Baldereschi A, Rosei R, Comelli G Carbon dioxide hydrogenation on Ni(110) J. Am. Chem. Soc. 130, 11417-11422 (2008)
576 Micheletti C, Bussi G, Laio A Optimal Langevin modeling of out-of-equilibrium molecular dynamics simulations J. Chem. Phys. 129 (2008)
575 Morin G, Carloni P PHYS 356-Amplitude and time scale of interdomain motions in calmodulin from molecular simulations Abstr. Pap. Am. Chem. Soc. 236 (2008)
574 Cossaro A, Mazzarello R, Rousseau R, Casalis L, Verdini A, Kohlmeyer A, Floreano L, Scandolo S, Morgante A, Klein ML, Scoles G X-ray diffraction and computation yield the structure of alkanethiols on gold(111) Science 321, 943-946 (2008)
573 Guida E, Bisso A, Fenollar-Ferrer C, Napoli M, Anselmi C, Girardini JE, Carloni P, Del Sal G Peptide aptamers targeting mutant p53 induce apoptosis in tumor cells Cancer Res. 68, 6550-6558 (2008)
572 Ceresoli D, Zykova-Timan T, Tosatti E Charging induced emission of neutral atoms from NaCl nanocube corners J. Phys.-Condes. Matter 20 (2008)
571 Castaneda R, Carrasquilla J Spatial coherence wavelets and phase-space representation of diffraction Appl. Optics 47, E76-E87 (2008)
570 Castaneda R, Betancur R, Herrera J, Carrasquilla J Phase-space representation and polarization domains of random electromagnetic fields Appl. Optics 47, E27-E38 (2008)
569 Sclauzero G, Dal Corso A, Smogunov A, Tosatti E Interaction of a CO molecule with a Pt monatomic wire: Electronic structure and ballistic conductance Phys. Rev. B 78, 085421 (2008)
568 Cuoco M, Romano A, Noce C, Gentile P Proximity effect between an unconventional superconductor and a ferromagnet with spin bandwidth asymmetry Phys. Rev. B 78, 054503 (2008)
567 Ruberto R, Pastore G, Tosi MP Insulator-conductor transition in liquid aluminium trichloride Phys. Lett. A 372, 5215-5219 (2008)
566 Yamazaki M, Adachi J, Kimura Y, Yagishita A, Stener M, Decleva P, Kosugi N, Iwayama H, Nagaya K, Yao M Decay channel dependence of the photoelectron angular distributions in core-level ionization of ne dimers Phys. Rev. Lett. 101, 043004 (2008)
565 Smogunov A, Dal Corso A, Tosatti E Magnetic phenomena, spin-orbit effects, and Landauer conductance in Pt nanowire contacts: Density-functional theory calculations Phys. Rev. B 78, 014423 (2008)
564 Carnevale V, Raugei S, Piana S, Carloni P On the nature of the reaction intermediate in the HIV-1 protease: a quantum chemical study Comput. Phys. Commun. 179, 120-123 (2008)
563 Seibold G, Becca F, Lorenzana J Time-dependent Gutzwiller theory of pairing fluctuations in the Hubbard model Phys. Rev. B 78, 045114 (2008)
562 Tocchio LF, Becca F, Parola A, Sorella S Role of backflow correlations for the nonmagnetic phase of the t-t(') Hubbard model Phys. Rev. B 78, 041101 (2008)
561 Binggeli N, Altarelli M Quantum-size effects in ultrathin Mg films Phys. Rev. B 78, 035438 (2008)
560 Conte AM, Fabris S, Baroni S Properties of Pt-supported Co nanomagnets from relativistic density functional theory calculations Phys. Rev. B 78, 014416 (2008)
559 Corradini D, Gallo P, Rovere M Thermodynamic behavior and structural properties of an aqueous sodium chloride solution upon supercooling J. Chem. Phys. 128 (2008)
558 Toffoli D, Decleva P A multicentric approach to the calculation of nondipolar effects in molecular photoemission J. Chem. Phys. 128 (2008)
557 Huang M, Fabris S CO adsorption and oxidation on ceria surfaces from DFT+U calculations J. Phys. Chem. C 112, 8643-8648 (2008)
556 Lee MS, Baletto F, Kanhere DG, Scandolo S Far-infrared absorption of water clusters by first-principles molecular dynamics J. Chem. Phys. 128 (2008)
555 Manini N, Santoro GE, Tosatti E, Vanossi A Nonlinear hysteretic behavior of a confined sliding layer J. Phys.-Condes. Matter 20 (2008)
554 Chen W, Sharma M, Resta R, Galli G, Car R Role of dipolar correlations in the infrared spectra of water and ice Phys. Rev. B 77, 245114 (2008)
553 Barone P, Raimondi R, Capone M, Castellani C, Fabrizio M Gutzwiller scheme for electrons and phonons: The half-filled Hubbard-Holstein model Phys. Rev. B 77, 235115 (2008)
552 De Palo S, Orignac E, Citro R, Chiofalo ML Low-energy excitation spectrum of one-dimensional dipolar quantum gases Phys. Rev. B 77, 212101 (2008)
551 Ceccarelli M, Anedda R, Casu M, Ruggerone P CO escape from myoglobin with metadynamics simulations Proteins 71, 1231-1236 (2008)
550 Vesselli E, Bianchettin L, Baraldi A, Sala A, Comelli G, Lizzit S, Petaccia L, de Gironcoli S The Ni3Al(111) surface structure: experiment and theory J. Phys.-Condes. Matter 20 (2008)
549 Ghosh P, Pushpa R, de Gironcoli S, Narasimhan S Interplay between bonding and magnetism in the binding of NO to Rh clusters J. Chem. Phys. 128 (2008)
548 Fabrocini A, Fantoni S, Illarionov AY, Schmidt KE S-pairing in neutron matter: I. Correlated basis function theory Nucl. Phys. A 803, 137-158 (2008)
547 Stojic N, Dal Corso A, Zhou B, Baroni S Ab initio simulation of photoemission spectroscopy in solids: Plane-wave pseudopotential approach with applications to normal-emission spectra of Cu(001) and Cu(111) Phys. Rev. B 77, 195116 (2008)
546 Citro R, De Palo S, Orignac E, Pedri P, Chiofalo ML Luttinger hydrodynamics of confined one-dimensional Bose gases with dipolar interactions New J. Phys. 10 (2008)
545 Montoya JA, Rousseau R, Santoro M, Gorelli F, Scandolo S Mixed threefold and fourfold carbon coordination in compressed CO2 Phys. Rev. Lett. 100, 163002 (2008)
544 Rocca D, Gebauer R, Saad Y, Baroni S Turbo charging time-dependent density-functional theory with Lanczos chains J. Chem. Phys. 128 (2008)
543 Jezierska A, Panek JJ, Koll A Spectroscopic properties of a strongly anharmonic Mannich base N-oxide ChemPhysChem 9, 839-846 (2008)
542 Vargiu AV, Robertazzi A, Magistrato A, Ruggerone P, Carloni P The hydrolysis mechanism of the anticancer ruthenium drugs NAMI-A and ICR investigated by DFT-PCM calculations J. Phys. Chem. B 112, 4401-4409 (2008)
541 Xiao W, Passerone D, Ruffieux P, Ait-Mansour K, Groning O, Tosatti E, Siegel JS, Fasel R C-60/corannulene on Cu(110): A surface-supported bistable buckybowl-buckyball host-guest system J. Am. Chem. Soc. 130, 4767-4771 (2008)
540 Stener M, Nardelli A, Fronzoni G Spin-orbit effects in the photoabsorption of WAu12 and MoAu12: A relativistic time dependent density functional study J. Chem. Phys. 128 (2008)
539 Trimarchi G, Leonov I, Binggeli N, Korotin D, Anisimov VI LDA plus DMFT implemented with the pseudopotential plane-wave approach J. Phys.-Condes. Matter 20 (2008)
538 Becca F, Capello M Variational approach for the superfluid-insulator transition in the bosonic Hubbard model Physica B 403, 1293-1294 (2008)
537 Mentes TO, Stojic N, Binggeli N, Nino MA, Locatelli A, Aballe L, Kiskinova M, Bauer E Strain relaxation in small adsorbate islands: O on W(110) Phys. Rev. B 77, 155414 (2008)
536 Faussurier G, Blancard C, Silvestrelli PL Hard-Sphere variational approach using an ab initio molecular dynamics code Phys. Rev. B 77, 155126 (2008)
535 Hinterstein M, Torrelles X, Felici R, Rius J, Huang M, Fabris S, Fuess H, Pedio M Looking underneath fullerenes on Au(110): Formation of dimples in the substrate Phys. Rev. B 77, 153412 (2008)
534 Capello M, Becca F, Fabrizio M, Sorella S Mott transition in bosonic systems: Insights from the variational approach Phys. Rev. B 77, 144517 (2008)
533 Bianchettin L, Baraldi A, de Gironcoli S, Vesselli E, Lizzit S, Petaccia L, Comelli G, Rosei R Core level shifts of undercoordinated Pt atoms J. Chem. Phys. 128 (2008)
532 Attaccalite C, Sorella S Stable liquid hydrogen at high pressure by a novel ab initio molecular-dynamics calculation Phys. Rev. Lett. 100, 114501 (2008)
531 Kokalj A, Gava P, de Gironcoli S, Baroni S What determines the catalyst's selectivity in the ethylene epoxidation reaction J. Catal. 254, 304-309 (2008)
530 Polano M, Anselmi C, Leita L, Negro A, De Nobill M Organic polyanions act as complexants of prion protein in soil Biochem. Biophys. Res. Commun. 367, 323-329 (2008)
529 Marsili M, Witkowski N, Pulci O, Pluchery O, Silvestrelli PL, Del Sole R, Borensztein Y Adsorption of small hydrocarbon molecules on Si surfaces: Ethylene on Si(001) Phys. Rev. B 77, 125337 (2008)
528 Schiro M, Capone M, Fabrizio M, Castellani C Strongly correlated superconductivity arising in a pseudogap metal Phys. Rev. B 77, 104522 (2008)
527 Hernandez AD, Montoya JA, Profeta G, Scandolo S First-principles investigation of the electron-phonon interaction in OsN2: Theoretical prediction of superconductivity mediated by N-N covalent bonds Phys. Rev. B 77, 092504 (2008)
526 Liang Y, Miranda CR, Scandolo S Temperature-induced densification of compressed SiO2 glass: A molecular dynamics study High Pressure Res. 28, 35-44 (2008)
525 Otyepka M, Banas P, Magistrato A, Carloni P, Damborsky J Second step of hydrolytic dehalogenation in haloalkane dehalogenase investigated by QM/MM methods Proteins 70, 707-717 (2008)
524 Mazzarello R, Dal Corso A, Tosatti E Spin-orbit modifications and splittings of deep surface states on clean Au(111) Surf. Sci. 602, 893-905 (2008)
523 Silvestrelli PL Van der Waals interactions in DFT made easy by Wannier functions Phys. Rev. Lett. 100, 053002 (2008)
522 Stojic NL, Binggeli NI Phase stability of Fe and Mn within density-functional theory plus on-site Coulomb interaction approaches J. Magn. Magn. Mater. 320, 100-106 (2008)
521 Gandolfi S, Pederiva F, Beccara SA Quantum Monte Carlo calculation for the neutron-rich Ca isotopes Eur. Phys. J. A 35, 207-211 (2008)
520 Alaei M, Akbarzadeh H, Gholizadeh H, de Gironcoli S CO/Pt(111): GGA density functional study of site preference for adsorption Phys. Rev. B 77, 085414 (2008)
519 Akdeniz Z, Onem ZC, Ruberto R, Pastore G, Tosi MP Molecular clusters in gaseous and liquid AlCl3 Phys. Chem. Liq. 46, 1-8 (2008)
518 Kokalj A, Gava P, de Gironcoli S, Baroni S Activated adsorption of ethylene on atomic-oxygen-covered Ag(100) and Ag(210): Formation of an oxametallacycle J. Phys. Chem. C 112, 1019-1027 (2008)
517 Zykova-Timan T, Valeriani C, Sanz E, Frenkel D, Tosatti E Irreducible finite-size effects in the surface free energy of NaCl crystals from crystal-nucleation data Phys. Rev. Lett. 100, 036103 (2008)
516 Fukuzawa H, Liu XJ, Teranishi T, Sakai K, Prumper G, Ueda K, Morishita Y, Saito N, Stener M, Decleva P Fluorine K-shell photoelectron angular distribution from CF4 molecules in the molecular frame Chem. Phys. Lett. 451, 182-185 (2008)
515 Vargiu AV, Ruggerone P, Magistrato A, Carloni P Sliding of alkylating anticancer drugs along the minor groove of DNA: New insights on sequence selectivity Biophys. J. 94, 550-561 (2008)
514 Spiegel K, Magistrato A, Maurer P, Ruggerone P, Rothlisberger U, Carloni P, Reedijk J, Klein ML Parameterization of azole-bridged dinuclear platinum anticancer drugs via a QM/MM force matching procedure J. Comput. Chem. 29, 38-49 (2008)
513 Seibold G, Becca F, Lorenzana J Theory of antibound states in partially filled narrow band systems Phys. Rev. Lett. 100, 016405 (2008)
512 Neri M, Baaden M, Carnevale V, Anselmi C, Maritan A, Carloni P Microseconds dynamics simulations of the outer-membrane protease T Biophys. J. 94, 71-78 (2008)
511 Smogunov A, Dal Corso A, Delin A, Weht R, Tosatti E Colossal magnetic anisotropy of monatomic free and deposited platinum nanowires Nat. Nanotechnol. 3, 22-25 (2008)
510 Pedri P, De Palo S, Orignac E, Citro R, Chiofalo ML Collective excitations of trapped one-dimensional dipolar quantum gases Phys. Rev. A 77, 015601 (2008)
509 Spanu L, Lugas M, Becca F, Sorella S Magnetism and superconductivity in the t-t '-J model Phys. Rev. B 77, 024510 (2008)
508 Fenollar-Ferrer C, Carnevale V, Raugei S, Carloni P HIV-1 integrase-DNA interactions investigated by molecular modelling Comput. Math. Method Med. 9, 231-243 (2008)
507 Rossini D, Fazio R, Santoro G Photon and polariton fluctuations in arrays of QED-cavities EPL 83 (2008)
506 Kona J Theoretical study on the mechanism of a ring-opening reaction of oxirane by the active-site aspartic dyad of HIV-1 protease Org. Biomol. Chem. 6, 359-365 (2008)
505 Lussetti E, Pastore G, Smargiassi E A flexible atomic and polarizable potential for water application to small clusters Mol. Phys. 106, 9-21 (2008)
504 Gotz RJ, Robertazzi A, Mutikainen I, Turpeinen U, Gamez P, Reedijk J Concurrent anion center dot center dot center dot pi interactions between a perchlorate ion and two pi-acidic aromatic rings, namely pentafluorophenol and 1,3,5-triazine Chem. Commun. , 3384-3386 (2008)
503 Braun OM, Tosatti E Rack-and-pinion effects in molecular rolling friction Philos. Mag. Lett. 88, 509-517 (2008)
502 Ruberto R, Pastore G, Tosi MP Structural transitions in interionic force models of liquid AlCl3 Phys. Chem. Liq. 46, 548-563 (2008)

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TITLE
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501 Toffoli D, Decleva P, Gianturco FA, Lucchese RR Density functional theory for the photoionization dynamics of uracil J. Chem. Phys. 127 (2007)
500 Moras G, Ciacchi LC, Csanyi G, De Vita A Modelling (100) hydrogen-induced platelets in silicon with a multi-scale molecular dynamics approach Physica B 401, 16-20 (2007)
499 Ndongmouo UFT, Lee MS, Rousseau R, Baletto F, Scandolo S Finite-temperature effects on the stability and infrared spectra of HCl(H2O)(6) clusters J. Phys. Chem. A 111, 12810-12815 (2007)
498 Skrbic T, Moroni S, Baroni S Unraveling excited states of doped helium clusters J. Phys. Chem. A 111, 12749-12753 (2007)
497 Tomba G, Lingenfelder M, Costantini G, Kern K, Klappenberger F, Barth JV, Ciacchi LC, De Vita A Structure and energetics of diphenylalanine self-assembling on Cu(110) J. Phys. Chem. A 111, 12740-12748 (2007)
496 Ancilotto F, Pi M, Mayol R, Barranco M, Lehmann KK Squeezing a helium nanodroplet with a Rydberg electron J. Phys. Chem. A 111, 12695-12701 (2007)
495 Classen T, Lingenfelder M, Wang Y, Chopra R, Virojanadara C, Starke U, Costantini G, Fratesi G, Fabris S, de Gironcoli S, Baroni S, Haq S, Raval R, Kern K Hydrogen and coordination bonding supramolecular structures of trimesic acid on Cu(110) J. Phys. Chem. A 111, 12589-12603 (2007)
494 Tobik J, Tosatti E Structure, vibrations and Raman modes in electron doped metal phthalocyanines J. Phys. Chem. A 111, 12570-12576 (2007)
493 Carnevale V, Raugei S, Micheletti C, Carloni P Large-scale motions and electrostatic properties of furin and HIV-1 protease J. Phys. Chem. A 111, 12327-12332 (2007)
492 Ponomareva I, Bellaiche L, Resta R Relation between dielectric responses and polarization fluctuations in ferroelectric nanostructures Phys. Rev. B 76, 235403 (2007)
491 Gokmen T, Padmanabhan M, Tutuc E, Shayegan M, De Palo S, Moroni S, Senatore G Spin susceptibility of interacting two-dimensional electrons with anisotropic effective mass Phys. Rev. B 76, 233301 (2007)
490 Gallo P, Rovere M Structural properties and liquid spinodal of water confined in a hydrophobic environment Phys. Rev. E 76, 061202 (2007)
489 Ponomareva I, Bellaiche L, Resta R Dielectric anomalies in ferroelectric nanostructures Phys. Rev. Lett. 99, 227601 (2007)
488 Liang Y, Miranda CR, Scandolo S Tuning oxygen packing in silica by nonhydrostatic pressure Phys. Rev. Lett. 99, 215504 (2007)
487 Kudin KN, Car R, Resta R Quantization of the dipole moment and of the end charges in push-pull polymers J. Chem. Phys. 127 (2007)
486 Vanossi A, Manini N, Caruso F, Santoro GE, Tosatti E Static friction on the fly: Velocity depinning transitions of lubricants in motion Phys. Rev. Lett. 99, 206101 (2007)
485 Simona F, Magistrato A, Vera DMA, Garau G, Vila AJ, Carloni P Protonation state and substrate binding to B2 metallo-beta-lactamase CphA from Aeromonas hydrofila Proteins 69, 595-605 (2007)
484 Fratesi G, Gava P, de Gironcoli S Direct methane-to-methanol conversion: Insight from first-principles calculations J. Phys. Chem. C 111, 17015-17019 (2007)
483 Capozzi F, Luchinat C, Micheletti C, Pontiggia F Essential dynamics of helices provide a functional classification of EF-hand proteins J. Proteome Res. 6, 4245-4255 (2007)
482 Operetto F, Pederiva F Distortion effects and clustering of isotopic impurities in solid molecular para-hydrogen from variational Monte Carlo simulations with shadow wave functions Phys. Rev. B 76, 174517 (2007)
481 Ding X, De Rogatis L, Vesselli E, Baraldi A, Comelli G, Rosei R, Savio L, Vattuone L, Rocca M, Fornasiero P, Ancilotto F, Baldereschi A, Peressi M Interaction of carbon dioxide with Ni(110): A combined experimental and theoretical study Phys. Rev. B 76, 195425 (2007)
480 Ferrero M, De Leo L, Lecheminant P, Fabrizio M Strong correlations in a nutshell J. Phys.-Condes. Matter 19 (2007)
479 Teramoto T, Adachi J, Yamazaki M, Yamanouchi K, Stener M, Decleva P, Yagishita A Extensive study on the C 1s photoionization of CS2 molecules by multi-coincidence velocity-map imaging spectrometry J. Phys. B-At. Mol. Opt. Phys. 40, 4033-4046 (2007)
478 Farrokhpour H, Alagia M, Avaldi L, Bamdad M, Coreno M, Decleva P, de Simone M, Richter R, Stranges S, Tabrizchi M, Toffoli D Spin-orbit-activated interchannel coupling in the 3d photoionization of barium atoms J. Phys. B-At. Mol. Opt. Phys. 40, 4005-4012 (2007)
477 Baraldi A, Vesselli E, Bianchettin L, Comelli G, Lizzit S, Petaccia L, de Gironcoli S, Locatelli A, Mentes TO, Aballe L, Weissenrieder J, Andersen JN The (1x1)-> hexagonal structural transition on Pt(100) studied by high-energy resolution core level photoemission J. Chem. Phys. 127 (2007)
476 Walker B, Gebauer R Ultrasoft pseudopotentials in time-dependent density-functional theory J. Chem. Phys. 127 (2007)
475 Vobornik I, Fujii J, Hochstrasser M, Krizmancic D, Viol CE, Panaccione G, Fabris S Three-dimensional tomography of the beryllium fermi surface: Surface charge redistribution Phys. Rev. Lett. 99, 166403 (2007)
474 Spiegel K, Magistrato A, Carloni P, Reedijk J, Klein ML Azole-bridged diplatinum anticancer compounds. Modulating DNA flexibility to escape repair mechanism and avoid cross resistance J. Phys. Chem. B 111, 11873-11876 (2007)
473 Catone D, Turchini S, Contini G, Zema N, Irrera S, Prosperi T, Stener M, Di Tommaso D, Decleva P 2-amino-1-propanol versus 1-amino-2-propanol: Valence band and C 1s core-level photoelectron spectra J. Chem. Phys. 127 (2007)
472 Degtyareva O, Magnitskaya MV, Kohanoff J, Profeta G, Scandolo S, Hanfland M, McMahon MI, Gregoryanz E Competition of charge-density waves and superconductivity in sulfur Phys. Rev. Lett. 99, 155505 (2007)
471 Ghaderi N, Hashemifar SJ, Akbarzadeha H, Peressi M First principle study of Co2MnSi/GaAs(001) heterostructures J. Appl. Phys. 102 (2007)
470 Magistrato A, Robertazzi A, Carloni P Nitrogen fixation by a molybdenum catalyst mimicking the function of the nitrogenase enzyme: A critical evaluation of DFT and solvent effects J. Chem. Theory Comput. 3, 1708-1720 (2007)
469 Goat E, Ruberto R, Pastore G, Akdeniz Z, Tosi MP From molecular clusters to liquid structure in AlCl3 and FeCl3 Phys. Chem. Liq. 45, 487-501 (2007)
468 Caneva T, Fazio R, Santoro GE Adiabatic quantum dynamics of a random Ising chain across its quantum critical point Phys. Rev. B 76, 144427 (2007)
467 Ralko A, Ferrero M, Becca F, Ivanov D, Mila F Crystallization of the resonating valence bond liquid as vortex condensation Phys. Rev. B 76, 140404 (2007)
466 Manini N, Vanossi A, Santoro GE, Tosatti E Dynamic hysteresis of a confined lubricant under shear Phys. Rev. E 76, 046603 (2007)
465 Coslovich D, Pastore G Understanding fragility in supercooled Lennard-Jones mixtures. II. Potential energy surface J. Chem. Phys. 127 (2007)
464 Coslovich D, Pastore G Understanding fragility in supercooled Lennard-Jones mixtures. I. Locally preferred structures J. Chem. Phys. 127 (2007)
463 Zhang XH, Tartaglino U, Santoro GE, Tosatti E Velocity plateaus and jumps in carbon nanotube sliding Surf. Sci. 601, 3693-3696 (2007)
462 Cesaratto M, Manini N, Vanossi A, Tosatti E, Santoro GE Kink plateau dynamics in finite-size lubricant chains Surf. Sci. 601, 3682-3686 (2007)
461 Vanossi A, Santoro GE, Manini N, Cesaratto M, Tosatti E Hysteresis from dynamically pinned sliding states Surf. Sci. 601, 3670-3675 (2007)
460 Sega M, Faccioli P, Pederiva F, Garberoglio G, Orland H Quantitative protein dynamics from dominant folding pathways Phys. Rev. Lett. 99, 118102 (2007)
459 De Francesco R, Stener M, Fronzoni G TDDFT calculations of NEXAFS spectra of model systems for SO2 adsorbed on the MgO(100) surface J. Phys. Chem. C 111, 13554-13563 (2007)
458 Costa D, Ruberto R, Sciortino F, Abramo MC, Caccamo C Glass transition line in C-60: A mode-coupling/molecular-dynamics J. Phys. Chem. B 111, 10759-10764 (2007)
457 Caupin F, Ancilotto F, Barranco M, Mayol R, Pi M Freezing of helium-4: Comparison of different density functional approaches J. Low Temp. Phys. 148, 731-736 (2007)
456 Ding X, Pagan V, Peressi M, Ancilotto F Modeling adsorption of CO2 on Ni(110) surface Mater. Sci. Eng. C-Biomimetic Supramol. Syst. 27, 1355-1359 (2007)
455 Santoro GE, Tosatti E Computing: Quantum to classical and back Nat. Phys. 3, 593-594 (2007)
454 Wang Y, de Gironcoli S, Hush NS, Reimers JR Successful a priori modeling of CO adsorption on pt(111) using periodic hybrid density functional theory J. Am. Chem. Soc. 129, 10402-10407 (2007)
453 Teramoto T, Adachi J, Hosaka K, Yamazaki M, Yamanouchi K, Cherepkov NA, Stener M, Decleva P, Yagishita A New approach for a complete experiment: C1s photoionization in CO2 molecules J. Phys. B-At. Mol. Opt. Phys. 40, F241-F250 (2007)
452 Herrera FE, Zucchelli S, Jezierska A, Lavina ZS, Gustincich S, Carloni P On the oligomeric state of DJ-1 protein and its mutants associated with Parkinson disease - A combined computational and in vitro study J. Biol. Chem. 282, 24905-24914 (2007)
451 Klappenberger F, Canas-Ventura ME, Clair S, Pons S, Schlickum U, Qu ZR, Brune H, Kern K, Strunskus T, Woll C, Comisso A, De Vita A, Ruben M, Barth JV Conformational adaptation in supramolecular assembly on surfaces ChemPhysChem 8, 1782-1786 (2007)
450 Stener M, Nardelli A, De Francesco R, Fronzoni G Optical excitations of gold nanoparticles: A quantum chemical scalar relativistic time dependent density functional study J. Phys. Chem. C 111, 11862-11871 (2007)
449 Skrbic T, Moroni S, Baroni S Computational spectroscopy of carbon monoxide isotopomers in helium Clusters J. Phys. Chem. A 111, 7640-7645 (2007)
448 Hernando A, Mayol R, Pi M, Barranco M, Ancilotto F, Bunermann O, Stienkemeier F The structure and energetics of He-3 and He-4 nanodroplets doped with alkaline earth atoms J. Phys. Chem. A 111, 7303-7308 (2007)
447 Corral E, Hotze ACG, Magistrato A, Reedijk J Interaction between the DNA model base 9-ethylguanine and a group of ruthenium polypyridyl complexes: Kinetics and conformational temperature dependence Inorg. Chem. 46, 6715-6722 (2007)
446 Capello M, Becca F, Fabrizio M, Sorella S Superfluid to Mott-insulator transition in Bose-Hubbard models Phys. Rev. Lett. 99, 056402 (2007)
445 Manini N, Cesaratto M, Santoro GE, Tosatti E, Vanossi A Solitons and exact velocity quantization of incommensurate sliders J. Phys.-Condes. Matter 19 (2007)
444 Pisov S, Tosatti E, Tartaglino U, Vanossi A Gold clusters sliding on graphite: a possible quartz crystal microbalance experiment? J. Phys.-Condes. Matter 19 (2007)
443 Becca F, Capriotti L, Parola A, Sorella S Exotic gapless spectrum induced by frustration in quantum antiferromagnets Phys. Rev. B 76, 060401 (2007)
442 Dal Corso A Density functional perturbation theory for lattice dynamics with fully relativistic ultrasoft pseudopotentials: Application to fcc-Pt and fcc-Au Phys. Rev. B 76, 054308 (2007)
441 Barinov A, Ustunel H, Fabris S, Gregoratti L, Aballe L, Dudin P, Baroni S, Kiskinova M Defect-controlled transport properties of metallic atoms along carbon nanotube surfaces Phys. Rev. Lett. 99, 046803 (2007)
440 Savio L, Gerbi A, Vattuone L, Pushpa R, Bonini N, de Gironcoli S, Rocca M Subsurface oxygen stabilization by a third species: Carbonates on Ag(210) J. Phys. Chem. C 111, 10923-10930 (2007)
439 Robertazzi A, Magistrato A, de Hoog P, Carloni P, Reedijk J Density functional theory studies on copper phenanthroline complexes Inorg. Chem. 46, 5873-5881 (2007)
438 Carnevale V, Pontiggia F, Micheletti C Structural and dynamical alignment of enzymes with partial structural similarity J. Phys.-Condes. Matter 19 (2007)
437 Tobik J, Tosatti E Jahn-Teller effect in the magnesium phthalocyanine anion J. Mol. Struct. 838, 112-115 (2007)
436 Gandolfi S, Pederiva F, Fantoni S, Schmidt KE Auxiliary field diffusion monte carlo calculation of nuclei with A <= 40 with tensor interactions Phys. Rev. Lett. 99, 022507 (2007)
435 Sorella S, Casula M, Rocca D Weak binding between two aromatic rings: Feeling the van der Waals attraction by quantum Monte Carlo methods J. Chem. Phys. 127 (2007)
434 Colletti L, Pederiva F, Lipparini E, Umrigar CJ Spin- and charge-density excitations in quantum dots via Quantum Monte Carlo simulation Phys. Status Solidi B-Basic Solid State Phys. 244, 2317-2321 (2007)
433 Kranjc A, Anselmi C, Carloni P, Blaney FE Structural models of human big conductance calcium- and voltage-gated potassium channels Comput. Phys. Commun. 177, 21-26 (2007)
432 Ceresoli D, Resta R Orbital magnetization and Chern number in a supercell framework: Single k-point formula Phys. Rev. B 76, 012405 (2007)
431 Robertazzi A, Magistrato A, de Hoog P, Redijk J, Carloni P Classical and quantum chemical studies of copper phenanthroline complexes binding the DNA Drug Future 32, 139-140 (2007)
430 Magistrato A Azole-bridged diplatinum anticancer drugs: Escaping repair mechanism and avoiding cross-resistance by modulating DNA-flexibility Drug Future 32, 36-36 (2007)
429 Khafizov K, Lattanzi G, Menini A, Carloni P Insights into the role of odorant-binding proteins from metadynamics simulations FEBS J. 274, 253-253 (2007)
428 Pi M, Mayol R, Hernando A, Barranco M, Ancilotto F Explosion of electron bubbles attached to quantized vortices in liquid He-4 J. Chem. Phys. 126 (2007)
427 Kudin KN, Car R, Resta R Berry phase approach to longitudinal dipole moments of infinite chains in electronic-structure methods with local basis sets J. Chem. Phys. 126 (2007)
426 Sharma M, Resta R, Car R Dipolar correlations and the dielectric permittivity of water Phys. Rev. Lett. 98, 247401 (2007)
425 Heidarian D, Sorella S Finite Drude weight for one-dimensional low-temperature conductors Phys. Rev. B 75, 241104 (2007)
424 Hernandez ES, Ancilotto F, Barranco M, Mayol R, Pi M Condensation of helium in wedges Int. J. Mod. Phys. B 21, 2067-2076 (2007)
423 Sangaletti L, Pagliara S, Vilmercati P, Castellarin-Cudia C, Borghetti P, Galinetto P, Gebauer R, Goldoni A Electronic excitations in synthetic eumelanin aggregates probed by soft X-ray spectroscopies J. Phys. Chem. B 111, 5372-5376 (2007)
422 De Grandis V, Gallo P, Rovere A The phase diagram of confined fluids J. Mol. Liq. 134, 90-93 (2007)
421 Stener M, Toffoli D, Fronzoni G, Decleva P Recent advances in molecular photoionization by density functional theory based approaches Theor. Chem. Acc. 117, 943-956 (2007)
420 Citro R, Orignac E, De Palo S, Chiofalo ML Evidence of Luttinger-liquid behavior in one-dimensional dipolar quantum gases Phys. Rev. A 75, 051602 (2007)
419 Stroppa A, Duan X, Peressi M, Furlanetto D, Modesti S Computational and experimental imaging of Mn defects on GaAs (110) cross-sectional surfaces Phys. Rev. B 75, 195335 (2007)
418 Bissola S, Lante V, Parola A, Becca F Magnetoelastic effects and magnetization plateaus in two-dimensional systems Phys. Rev. B 75, 184444 (2007)
417 Fontana L, Vinh DQ, Santoro M, Scandolo S, Gorelli FA, Bini R, Hanfland M High-pressure crystalline polyethylene studied by x-ray diffraction and ab initio simulations Phys. Rev. B 75, 174112 (2007)
416 Pozzo M, Carlini G, Rosei R, Alfe D Comparative study of water dissociation on Rh(111) and Ni(111) studied with first principles calculations J. Chem. Phys. 126 (2007)
415 Umari P, Pasquarello A Hyper-Raman spectrum of vitreous silica from first principles Phys. Rev. Lett. 98, 176402 (2007)
414 Fabbro A, Pastore B, Nistri A, Ballerini L Activity-independent intracellular Ca2+ oscillations are spontaneously generated by ventral spinal neurons during development in vitro Cell Calcium 41, 317-329 (2007)
413 Ceresoli D, Marchetti R, Tosatti E Electron-corrected Lorentz forces in solids and molecules in a magnetic field Phys. Rev. B 75, 161101 (2007)
412 Dal Peraro M, Ruggerone P, Raugei S, Gervasio FL, Carloni P Investigating biological systems using first principles Car-Parrinello molecular dynamics simulations Curr. Opin. Struct. Biol. 17, 149-156 (2007)
411 Paolini S, Ancilotto F, Toigo F Ground-state path integral Monte Carlo simulations of positive ions in He-4 clusters: Bubbles or snowballs? J. Chem. Phys. 126 (2007)
410 Umrigar CJ, Toulouse J, Filippi C, Sorella S, Hennig RG Alleviation of the fermion-sign problem by optimization of many-body wave functions Phys. Rev. Lett. 98, 110201 (2007)
409 Miani A, Raugei S, Carloni P, Helfand MS Structure and Raman spectrum of clavulanic acid in aqueous solution J. Phys. Chem. B 111, 2621-2630 (2007)
408 Bianchettin L, Baraldi A, Vesselli E, de Gironcoli S, Lizzit S, Petaccia L, Comelli G, Rosei R Experimental and theoretical surface core level shift study of the S-Rh(100) local environment J. Phys. Chem. C 111, 4003-4013 (2007)
407 Gandolfi S, Pederiva F, Fantoni S, Schmidt KE Quantum Monte Carlo calculations of symmetric nuclear matter Phys. Rev. Lett. 98, 102503 (2007)
406 Castronovo M, Bano F, Raugei S, Scaini D, Dell'Angela M, Hudej R, Casalis L, Scoles G Mechanical stabilization effect of water on a membrane-like system J. Am. Chem. Soc. 129, 2636-2641 (2007)
405 Bogana MP, Colombo L Atomic scale simulations of vapor cooled carbon clusters Appl. Phys. A-Mater. Sci. Process. 86, 275-281 (2007)
404 Khafizov K, Anselmi C, Menini A, Carloni P Ligand specificity of odorant receptors J. Mol. Model. 13, 401-409 (2007)
403 Zykova-Timan T, Ceresoli D, Tosatti E Peak effect versus skating in high-temperature nanofriction Nat. Mater. 6, 230-234 (2007)
402 Badalyan SM, Kim CS, Vignale G, Senatore G Exchange and correlation effects on plasmon dispersions and Coulomb drag in low-density electron bilayers Phys. Rev. B 75, 125321 (2007)
401 Stella L, Santoro GE Quantum annealing of an ising spin-glass by Green's function Monte Carlo Phys. Rev. E 75, 036703 (2007)
400 Profeta G, Tosatti E Triangular Mott-Hubbard insulator phases of Sn/Si(111) and Sn/Ge(111) surfaces Phys. Rev. Lett. 98, 086401 (2007)
399 Operetto F, Pederiva F Diffusion Monte Carlo study of the equation of state of solid ortho-D-2 J. Chem. Phys. 126 (2007)
398 Berrera M, Pantano S, Carloni P Catabolite activator protein in aqueous solution: A molecular simulation study J. Phys. Chem. B 111, 1496-1501 (2007)
397 Lucignano P, Stefanski P, Tagliacozzo A, Bulka BR Quantum transport across multilevel quantum dot Curr. Appl. Phys. 7, 198-204 (2007)
396 Huang M, Fabris S Role of surface peroxo and superoxo species in the low-temperature oxygen buffering of ceria: Density functional theory calculations Phys. Rev. B 75, 081404 (2007)
395 Operetto F, Pederiva F Effect of vacancies on the structure of solid molecular parahydrogen studied with variational Monte Carlo simulations Phys. Rev. B 75, 064201 (2007)
394 Adachi J, Ito K, Yoshii H, Yamazaki M, Yagishita A, Stener M, Decleva P Site-specific photoemission dynamics of N2O molecules probed by fixed-molecule core-level photoelectron angular distributions J. Phys. B-At. Mol. Opt. Phys. 40, 29-47 (2007)
393 Mazzarello R, Cossaro A, Verdini A, Rousseau R, Casalis L, Danisman MF, Floreano L, Scandolo S, Morgante A, Scoles G Structure of a CH3S monolayer on Au(111) solved by the interplay between molecular dynamics calculations and diffraction measurements Phys. Rev. Lett. 98, 016102 (2007)
392 Montoya JA, Hernandez AD, Sanloup C, Gregoryanz E, Scandolo S OsN2: Crystal structure and electronic properties Appl. Phys. Lett. 90 (2007)
391 Anselmi C, Carloni P, Torre V Origin of functional diversity among tetrameric voltage-gated channels Proteins 66, 136-146 (2007)
390 Ciabini L, Santoro M, Gorelli FA, Bini R, Schettino V, Raugei S Triggering dynamics of the high-pressure benzene amorphization Nat. Mater. 6, 39-43 (2007)
389 Stroppa A, Peressi M Competing magnetic phases of Mn5Ge3 compound Phys. Status Solidi A-Appl. Mat. 204, 44-52 (2007)
388 Ruggerone P, Carloni P, Magistrato A, Vargiu AV Understanding anticancer Drug-DNA interactions via molecular dynamics simulations Biophys. J. , 566A-566A (2007)
387 Csanyi G, Moras G, Kermode JR, Payne MC, Mainwood A, De Vita A Multiscale modeling of defects in semiconductors: A novel molecular-dynamics scheme TOP APPL PHYS 104, 193-212 (2007)
386 Payer D, Comisso A, Dmitriev A, Strunskus T, Lin N, Woll C, DeVita A, Barth JV, Kern K Ionic hydrogen bonds controlling two-dimensional supramolecular systems at a metal surface Chem.-Eur. J. 13, 3900-3906 (2007)
385 Lingenfelder M, Tomba G, Costantini G, Ciacchi LC, De Vita A, Kern K Tracking the chiral recognition of adsorbed dipeptides at the single-molecule level Angew. Chem.-Int. Edit. 46, 4492-4495 (2007)
384 Resta R, Vanderbilt D Theory of polarization: A modern approach TOP APPL PHYS 105, 31-68 (2007)
383 De Vivo M, Cavalli A, Carloni P, Recanatini M Computational study of the phosphoryl transfer catalyzed by a cyclin-dependent kinase Chem.-Eur. J. 13, 8437-8444 (2007)
382 Ruberto R, Pastore G, Akdeniz Z, Tosi MP Structure and diffusion in aluminium and gallium trihalide melts from simulations based on intramolecular force laws Mol. Phys. 105, 2383-2392 (2007)

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AUTHORs
TITLE
REFERENCE
381 Cascella M, Magistrato A, Tavernelli I, Carloni P, Rothlisberger U Role of protein frame and solvent for the redox properties of azurin from Pseudomonas aeruginosa Proc. Natl. Acad. Sci. U. S. A. 103, 19641-19646 (2006)
380 Yang C, Tartaglino U, Persson BNJ How do liquids confined at the nanoscale influence adhesion? J. Phys.-Condes. Matter 18, 11521-11530 (2006)
379 Paolini S, Moroni S Free rotation of dopants in superfluid helium clusters Int. J. Mod. Phys. B 20, 5132-5141 (2006)
378 Navarro J, Fantoni S, Guardiola R, Zuker A Stability and spectra of small He-3-He-4 clusters Int. J. Mod. Phys. B 20, 5071-5080 (2006)
377 Ruben M, Payer D, Landa A, Comisso A, Gattinoni C, Lin N, Collin JP, Sauvage JP, De Vita A, Kern K 2D supramolecular assemblies of benzene-1,3,5-triyl-tribenzoic acid: Temperature-induced phase transformations and hierarchical organization with macrocyclic molecules J. Am. Chem. Soc. 128, 15644-15651 (2006)
376 Vargiu AV, Ruggerone P, Magistrato A, Carloni P Anthramycin-DNA binding explored by molecular simulations J. Phys. Chem. B 110, 24687-24695 (2006)
375 Bucher D, Raugei S, Guidoni L, Dal Peraro M, Rothlisberger U, Carloni P, Klein ML Polarization effects and charge transfer in the KcsA potassium channel Biophys. Chem. 124, 292-301 (2006)
374 Bonini N, Kokalj A, Dal Corso A, de Gironcoli S, Baroni S Structure and dynamics of the missing-row reconstruction on O/Cu(001) and O/Ag(001) Surf. Sci. 600, 5074-5079 (2006)
373 Silvestrelli PL, Gleria M, Milani R, Boscoletto AB Surface functionalization with phosphazene substrates. Part II. Theoretical and experimental investigations of the interactions of hexachlorocyclophosphazene with hydroxylated silicon-based surfaces J. Inorg. Organomet. Polym. Mater. 16, 327-341 (2006)
372 Liang YF, Miranda CR, Scandolo S Infrared and Raman spectra of silica polymorphs from an ab initio parametrized polarizable force field J. Chem. Phys. 125 (2006)
371 Miranda CR, Tretiakov KV, Scandolo S A computational study of elastic properties of disordered systems with voids J. Non-Cryst. Solids 352, 4283-4286 (2006)
370 Ceccarelli M, Ruggerone P, Anedda R, Fais A, Era B, Sollaino MC, Corda M, Casu M Structure-function relationship in a variant hemoglobin: A combined computational-experimental approach Biophys. J. 91, 3529-3541 (2006)
369 Lamanauskas N, Nistri A Persistent rhythmic oscillations induced by nicotine on neonatal rat hypoglossal motoneurons in vitro Eur. J. Neurosci. 24, 2543-2556 (2006)
368 Golden KI, Mahassen H, Senatore G, Rapisarda F Transverse dielectric matrix and shear mode dispersion in strongly coupled electronic bilayer liquids Phys. Rev. E 74, 056405 (2006)
367 Topic W, Jager W, Blinov N, Roy PN, Botti M, Moroni S Rotational spectrum of cyanoacetylene solvated with helium atoms J. Chem. Phys. 125 (2006)
366 Vicario G, Balducci G, Fabris S, de Gironcoli S, Baroni S Interaction of hydrogen with cerium oxide surfaces: a quantum mechanical computational study J. Phys. Chem. B 110, 19380-19385 (2006)
365 Fiorin G, Pastore A, Carloni P, Parrinello M Using metadynamics to understand the mechanism of calmodulin/target recognition at atomic detail Biophys. J. 91, 2768-2777 (2006)
364 Khafizov K, Anselmi C, Menini A, Carloni P Ligand specificity of odorant receptors Chem. Senses 31 (2006)
363 Stroppa A, Peressi M Non-collinear magnetic states of Mn5Ge3 compound Mater. Sci. Semicond. Process 9, 841-847 (2006)
362 Kokalj A, Bonini N, de Gironcoli S, Sbraccia C, Fratesi G, Baroni S Methane dehydrogenation on Rh@Cu(111): A first-principles study of a model catalyst J. Am. Chem. Soc. 128, 12448-12454 (2006)
361 Yang C, Tartaglino U, Persson BNJ Influence of surface roughness on superhydrophobicity Phys. Rev. Lett. 97, 116103 (2006)
360 Zykova-Timan T, Ceresoll D, Tartaglino U, Tosatti E Physics and nanofriction of alkali halide solid surfaces at the melting point Surf. Sci. 600, 4395-4398 (2006)
359 Ceresoli D, Zykova-Timan T, Tosatti E Electron-stimulated emission of Na atoms from NaCl nanocube corners Surf. Sci. 600, 4315-4318 (2006)
358 Tobik J, Tosatti E Raman tensor calculation for magnesium phthalocyanine Surf. Sci. 600, 3995-3998 (2006)
357 Fujii J, Panaccione G, Vobornik I, Rossi G, Trimarchi G, Binggeli N C-Fe chains due to segregated carbon impurities on Fe(100) Surf. Sci. 600, 3884-3887 (2006)
356 Cavalli A, Carloni P, Recanatini M Target-related applications of first principles quantum chemical methods in drug design Chem. Rev. 106, 3497-3519 (2006)
355 Santoro GE, Tosatti E Optimization using quantum mechanics: quantum annealing through adiabatic evolution J. Phys. A-Math. Gen. 39, R393-R431 (2006)
354 Faccioli P, Sega M, Pederiva F, Orland H Dominant pathways in protein folding Phys. Rev. Lett. 97, 108101 (2006)
353 Coslovich D, Pastore G Are there localized saddles behind the heterogeneous dynamics of supercooled liquids? Europhys. Lett. 75, 784-790 (2006)
352 Berrera M, Cattaneo A, Carloni P Molecular simulation of the binding of nerve growth factor peptide mimics to the receptor tyrosine kinase A Biophys. J. 91, 2063-2071 (2006)
351 Raugei S, Gervasio FL, Carloni P DFT modeling of biological systems Phys. Status Solidi B-Basic Solid State Phys. 243, 2500-2515 (2006)
350 De Grandis V, Gallo P, Rovere M Liquid-liquid coexistence in the phase diagram of a fluid confined in fractal porous materials Europhys. Lett. 75, 901-907 (2006)
349 Miani A, Carloni P, Raugei S A novel parametrization scheme for classical and quantum mechanical simulations of large, floppy molecular systems Chem. Phys. Lett. 427, 230-235 (2006)
348 Minozzi M, Gallo P, Rovere M Supercooled water: A molecular dynamics simulation study with a polarizable potential J. Mol. Liq. 127, 28-32 (2006)
347 Vanossi A, Manini N, Divitini G, Santoro GE, Tosatti E Exactly quantized dynamics of classical incommensurate sliders Phys. Rev. Lett. 97, 056101 (2006)
346 Valencia F, Romero AH, Ancilotto F, Silvestrelli PL Lithium adsorption on graphite from density functional theory calculations J. Phys. Chem. B 110, 14832-14841 (2006)
345 Marcone B, Orlandini E, Toigo F, Ancilotto F Condensation of helium in interstitial sites of carbon nanotubes bundles Phys. Rev. B 74, 085415 (2006)
344 Vernay F, Ralko A, Becca F, Mila F Identification of an RVB liquid phase in a quantum dimer model with competing kinetic terms Phys. Rev. B 74, 054402 (2006)
343 Battaglia DA, Stella L Optimization through quantum annealing: theory and some applications Contemp. Phys. 47, 195-208 (2006)
342 Fratesi G, de Gironcoli S Analysis of methane-to-methanol conversion on clean and defective Rh surfaces J. Chem. Phys. 125 (2006)
341 De Palo S, Botti M, Moroni S, Senatore G Comment on "Effects of thickness on the spin susceptibility of the two dimensional electron gas" - Reply Phys. Rev. Lett. 97, 039702 (2006)
340 Tartaglino U, Sivebaek IM, Persson BNJ, Tosatti E Impact of molecular structure on the lubricant squeeze-out between curved surfaces with long range elasticity J. Chem. Phys. 125 (2006)
339 Santoro GE, Vanossi A, Manini N, Divitini G, Tosatti E Asymmetric frictional sliding between incommensurate surfaces Surf. Sci. 600, 2726-2729 (2006)
338 Duan X, Peressi M, Baroni S Ab initio simulation of Si-doped GaAs(110) cross-sectional surfaces Mater. Sci. Eng. C-Biomimetic Supramol. Syst. 26, 756-759 (2006)
337 Sokolova E, Skorinkin A, Moiseev I, Agrachev A, Nistri A, Giniatullin R Experimental and modeling studies of desensitization of P2X(3) receptors Mol. Pharmacol. 70, 373-382 (2006)
336 Tsuchiya T, Wentzcovitch RM, da Silva CRS, de Gironeoli S, Tsuchiya J Pressure induced high spin to low spin transition in magnesiowustite Phys. Status Solidi B-Basic Solid State Phys. 243, 2111-2116 (2006)
335 Trimarchi G, Binggeli N One-dimensional surface states induced by segregated impurities at transition-metal surfaces Phys. Status Solidi B-Basic Solid State Phys. 243, 2105-2110 (2006)
334 Bianchettin L, Baraldi A, de Gironcoli S, Lizzit S, Petaccia L, Vesselli E, Comelli G, Rosei R Geometric and electronic structure of the N/Rh(100) system by core-level photoelectron spectroscopy: Experiment and theory Phys. Rev. B 74, 045430 (2006)
333 Dal Corso A, Smogunov A, Tosatti E Ab initio ballistic conductance with spin-orbit coupling: Application to monoatomic wires Phys. Rev. B 74, 045429 (2006)
332 Debernardi A, Baldereschi A, Fanciulli M Computation of the Stark effect in P impurity states in silicon Phys. Rev. B 74, 035202 (2006)
331 Ceresoli D, Thonhauser T, Vanderbilt D, Resta R Orbital magnetization in crystalline solids: Multi-band insulators, Chern insulators, and metals Phys. Rev. B 74, 024408 (2006)
330 Poilblanc D, Alet F, Becca F, Ralko A, Trousselet F, Mila F Doping quantum dimer models on the square lattice Phys. Rev. B 74, 014437 (2006)
329 Yunoki S, Sorella S Two spin liquid phases in the spatially anisotropic triangular Heisenberg model Phys. Rev. B 74, 014408 (2006)
328 Toffoli D, Decleva P Photoelectron angular distributions beyond the dipole approximation: a computational study on the N-2 molecule J. Phys. B-At. Mol. Opt. Phys. 39, 2681-2691 (2006)
327 Silvestrelli PL, Toigo F, Ancilotto F Interfacial water on Cl- and H-terminated Si(111) surfaces from first-principles calculations J. Phys. Chem. B 110, 12022-12028 (2006)
326 Santoro M, Gorelli FA, Bini R, Ruocco G, Scandolo S, Crichton WA Amorphous silica-like carbon dioxide Nature 441, 857-860 (2006)
325 Vidossich P, Piana S, Miani A, Carloni P Deuterium isotope effects in A : T and A : U base pairs: A computational NMR study J. Am. Chem. Soc. 128, 7215-7221 (2006)
324 Fabbretti E, D'Arco M, Fabbro A, Simonetti M, Nistri A, Giniatullin R Delayed upregulation of ATP P2X(3) receptors of trigeminal sensory neurons by calcitonin gene-related peptide J. Neurosci. 26, 6163-6171 (2006)
323 Toffoli B, Stener M, Fronzoni G, Decleva P Photoionization cross section and angular distribution calculations of carbon tetrafluoride J. Chem. Phys. 124 (2006)
322 Faussurier G, Blancard C, Renaudin P, Silvestrelli PL Electrical conductivity of warm expanded aluminum J. Quant. Spectrosc. Radiat. Transf. 99, 153-164 (2006)
321 Giannozzi P, Filippone F, Bonapasta AA Theory of hydrogen complexes in MnxGa1-xAs dilute magnetic semiconductors Braz. J. Phys. 36, 245-247 (2006)
320 Hernandez ES, Ancilotto F, Barranco M, Mayol R, Pi M Condensation of helium in nanoscopic alkali wedges at zero temperature Phys. Rev. B 73, 245406 (2006)
319 Capello M, Becca F, Yunoki S, Sorella S Unconventional metal-insulator transition in two dimensions Phys. Rev. B 73, 245116 (2006)
318 Stroppa A Structural, electronic and magnetic properties of Mn-doped GaAs(110) surface Nuovo Cimento Soc. Ital. Fis. C-Geophys. Space Phys. 29, 315-324 (2006)
317 Fronzoni G, Francesco R, Stener M, Causa M X-ray absorption spectroscopy of titanium oxide by time dependent density functional calculations J. Phys. Chem. B 110, 9899-9907 (2006)
316 Umari P, Pasquarello A Comment on "fraction of boroxol rings in vitreous boron oxide from a first-principles analysis of Raman and NMR spectra" - Umari and Pasquarello reply Phys. Rev. Lett. 96, 199702 (2006)
315 Tsuchiya T, Wentzcovitch RM, da Silva CRS, de Gironcoli S Spin transition in magnesiowustite in earth's lower mantle Phys. Rev. Lett. 96, 198501 (2006)
314 Tartaglino U, Samoilov VN, Persson BNJ Role of surface roughness in superlubricity J. Phys.-Condes. Matter 18, 4143-4160 (2006)
313 Berrera M, Pantano S, Carloni P CAMP modulation of the cytoplasmic domain in the HCN2 channel investigated by molecular simulations Biophys. J. 90, 3428-3433 (2006)
312 Operetto F, Pederiva F Diffusion Monte Carlo study of the equation of state of solid para-H-2 Phys. Rev. B 73, 184124 (2006)
311 Young AF, Sanloup C, Gregoryanz E, Scandolo S, Hemley RJ, Mao HK Synthesis of novel transition metal nitrides IrN2 and OsN2 Phys. Rev. Lett. 96, 155501 (2006)
310 Sharifullina E, Nistri A Glutamate uptake block triggers deadly rhythmic bursting of neonatal rat hypoglossal motoneurons J. Physiol.-London 572, 407-423 (2006)
309 Nistri A, Ostroumov K, Sharifullina E, Taccola G Tuning and playing a motor rhythm: how metabotropic glutamate receptors orchestrate generation of motor patterns in the mammalian central nervous system J. Physiol.-London 572, 323-334 (2006)
308 Neri M, Anselmi C, Carnevale V, Vargiu AV, Carloni P Molecular dynamics simulations of outer-membrane protease T from E-coli based on a hybrid coarse-grained/atomistic potential J. Phys.-Condes. Matter 18, S347-S355 (2006)
307 Di Tommaso D, Stener M, Fronzoni G, Decleva P Conformational effects on circular dichroism in the photoelectron angular distribution ChemPhysChem 7, 924-934 (2006)
306 Resta R Polarization fluctuations in insulators and metals: New and old theories merge Phys. Rev. Lett. 96, 137601 (2006)
305 Boero M, Oshiyama A, Silvestrelli PL, Murakami K First-principle molecular dynamics study of bond disruption and formation in SiO2 upon irradiation Physica B 376, 945-949 (2006)
304 Toffoli D, Stener M, Decleva P Photoabsorption and photoionization dynamics study of silicon tetrafluoride in the framework of time-dependent density-functional theory Phys. Rev. A 73, 042704 (2006)
303 Paziani S, Moroni S, Gori-Giorgi P, Bachelet GB Local-spin-density functional for multideterminant density functional theory Phys. Rev. B 73, 155111 (2006)
302 Young AF, Montoya JA, Sanloup C, Lazzeri M, Gregoryanz E, Scandolo S Interstitial dinitrogen makes PtN2 an insulating hard solid Phys. Rev. B 73, 153102 (2006)
301 Stella L, Santoro GE, Tosatti E Monte Carlo studies of quantum and classical annealing on a double well Phys. Rev. B 73, 144302 (2006)
300 Spanu L, Becca F, Sorella S Theoretical constraints for the magnetic-dimer transition in two-dimensional spin models Phys. Rev. B 73, 134429 (2006)
299 Gandolfi S, Pederiva F, Fantoni S, Schmidt KE Auxiliary field diffusion Monte Carlo calculation of properties of oxygen isotopes Phys. Rev. C 73, 044304 (2006)
298 Ivanov I, Chen B, Raugei S, Klein ML Relative pK(a) values from first-principles molecular dynamics: The case of histidine deprotonation J. Phys. Chem. B 110, 6365-6371 (2006)
297 Walker B, Saitta AM, Gebauer R, Baroni S Efficient approach to time-dependent density-functional perturbation theory for optical spectroscopy Phys. Rev. Lett. 96, 113001 (2006)
296 Clair S, Pons S, Fabris S, Baroni S, Brune H, Kern K, Barth JV Monitoring two-dimensional coordination reactions: Directed assembly of Co-terephthalate nanosystems on Au(111) J. Phys. Chem. B 110, 5627-5632 (2006)
295 Stener M, Toffoli D, Fronzoni G, Decleva P Time dependent density functional study of the photoionization dynamics of SF6 J. Chem. Phys. 124 (2006)
294 Resta R Kohn's theory of the insulating state: A quantum-chemistry viewpoint J. Chem. Phys. 124 (2006)
293 Raugei S, Carloni P Structure and function of vanadium haloperoxidases J. Phys. Chem. B 110, 3747-3758 (2006)
292 Magistrato A, Ruggerone P, Spiegel K, Carloni P, Reedijk J Binding of novel azole-bridged dinuclear platinum(II) anticancer drugs to DNA: Insights from hybrid QM/MM molecular dynamics simulations J. Phys. Chem. B 110, 3604-3613 (2006)
291 Pantano S, Marcello A, Ferrari A, Gaudiosi D, Sabo A, Pellegrini V, Beltram F, Giacca M, Carloni P Insights on HIV-1 Tat : P/CAF bromodomain molecular recognition from in vivo experiments and molecular dynamics simulations Proteins 62, 1062-1073 (2006)
290 Stojic N, Binggeli N, Altarelli M Surface magnetism of Rh(001) from LDA+U calculations Phys. Rev. B 73, 100405 (2006)
289 Magistrato A, Togni A, Rothlisberger U Enantioselective palladium-catalyzed hydrosilylation of styrene: Influence of electronic and steric effects on enantioselectivity and catalyst design via hybrid QM/MM molecular dynamics simulations Organometallics 25, 1151-1157 (2006)
288 Delin A, Tosatti E, Weht R Comment on "Magnetism in atomic-size palladium contacts and nanowires" - Reply Phys. Rev. Lett. 96, 079702 (2006)
287 Budria JG, Raugei S, Cavallo L Structure and bonding in monomeric iron(III) complexes with terminal oxo and hydroxo ligands Inorg. Chem. 45, 1732-1738 (2006)
286 Smogunov A, Dal Corso A, Tosatti E Ballistic conductance and magnetism in short tip suspended Ni nanowires Phys. Rev. B 73, 075418 (2006)
285 Faussurier G, Blancard C, Renaudin P, Silvestrelli PL Electrical conductivity of warm expanded Al Phys. Rev. B 73, 075106 (2006)
284 Binggeli N, Altarelli M Surface reactivity and quantum-size effects on the electronic density decay length of ultrathin metal films Phys. Rev. Lett. 96, 036805 (2006)
283 Vidossich P, Carloni P Binding of phosphinate and phosphonate inhibitors to aspartic proteases: A first-principles study J. Phys. Chem. B 110, 1437-1442 (2006)
282 Stroppa A, Duan X, Peressi M Structural and magnetic properties of Mn-doped GaAs(110) surface Mater. Sci. Eng. B-Solid State Mater. Adv. Technol. 126, 217-221 (2006)
281 Kokalj A, Dal Corso A, de Gironcoli S, Baroni S DFT study of a weakly pi-bonded C2H4 on oxygen-covered Ag(100) J. Phys. Chem. B 110, 367-376 (2006)
280 Duan XM, Baroni S, Modesti S, Peressi M Cross-sectional imaging of sharp Si interlayers embedded in gallium arsenide Appl. Phys. Lett. 88 (2006)
279 Panaccione G, Fujii J, Vobornik I, Trimarchi G, Binggeli N, Goldoni A, Larciprete R, Rossi G Local and long-range order of carbon impurities on Fe(100): Analysis of self-organization at a nanometer scale Phys. Rev. B 73, 035431 (2006)
278 Spiegel K, Magistrato A Modeling anticancer drug-DNA interactions via mixed QM/MM molecular dynamics simulations Org. Biomol. Chem. 4, 2507-2517 (2006)
277 De Francesco R, Stener M, Causa M, Toffoli D, Fronzoni G Time dependent density functional investigation of the near-edge absorption spectra of V2O5 Phys. Chem. Chem. Phys. 8, 4300-4310 (2006)

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AUTHORs
TITLE
REFERENCE
276 Decleva P, Fronzoni G, Stener M, de Simone M, Coreno M, Green JC, Hazari N, Plekan O Strong oscillations in molecular valence photoemission intensities Phys. Rev. Lett. 95, 263401 (2005)
275 Fabris S, Vicario G, Balducci G, de Gironcoli S, Baroni S Electronic and atomistic structures of clean and reduced ceria surfaces J. Phys. Chem. B 109, 22860-22867 (2005)
274 Fiorin G, Biekofsky RR, Pastore A, Carloni P Unwinding the helical linker of calcium-loaded calmodulin: A molecular dynamics study Proteins 61, 829-839 (2005)
273 Stroppa A, Peressi M ZnSe/GaAs(001) heterostructures with defected interfaces: Structural, thermodynamic, and electronic properties Phys. Rev. B 72, 245304 (2005)
272 Fabris S, de Gironcoli S, Baroni S, Vicario G, Balducci G Reply to "Comment on 'Taming multiple valency with density functionals: A case study of defective ceria'" Phys. Rev. B 72, 237102 (2005)
271 Ancilotto F, Barranco M, Caupin F, Mayol R, Pi M Freezing of He-4 and its liquid-solid interface from density functional theory Phys. Rev. B 72, 214522 (2005)
270 Fronzoni G, Stener M, Decleva P, Wang F, Ziegler T, van Lenthe E, Baerends EJ Spin-orbit relativistic time dependent density functional theory calculations for the description of core electron excitations: TiCl4 case study Chem. Phys. Lett. 416, 56-63 (2005)
269 Capozza R, Giuliano D, Lucignano P, Tagliacozzo A Quantum interference of electrons in a ring: Tuning of the geometrical phase Phys. Rev. Lett. 95, 226803 (2005)
268 Neri M, Anselmi C, Cascella M, Maritan A, Carloni P Coarse-grained model of proteins incorporating atomistic detail of the active site Phys. Rev. Lett. 95, 218102 (2005)
267 Profeta G, Tosatti E Novel electronically driven surface phase predicted in C/Si(111) Phys. Rev. Lett. 95, 206801 (2005)
266 Resta R Electron localization in the quantum Hall regime Phys. Rev. Lett. 95, 196805 (2005)
265 Fabrocini A, Fantoni S, Illarionov AY, Schmidt KE S-1(0) superfluid phase transition in neutron matter with realistic nuclear potentials and modern many-body theories Phys. Rev. Lett. 95, 192501 (2005)
264 Attili A, Gallo P, Rovere M Mode coupling behavior of a Lennard-Jones binary mixture: A comparison between bulk and confined phases J. Chem. Phys. 123 (2005)
263 Ferrero M, Becca F, Fabrizio M, Capone M Dynamical behavior across the Mott transition of two bands with different bandwidths Phys. Rev. B 72, 205126 (2005)
262 Wierzbowska M Effect of spin fluctuations on T-c from density-functional theory for superconductors Eur. Phys. J. B 48, 207-217 (2005)
261 Sharma M, Resta R, Car R Intermolecular dynamical charge fluctuations in water: A signature of the H-bond network Phys. Rev. Lett. 95, 187401 (2005)
260 Wang XF, Scandolo S, Car R Carbon phase diagram from ab initio molecular dynamics Phys. Rev. Lett. 95, 185701 (2005)
259 Zykova-Timan T, Ceresoli D, Tartaglino U, Tosatti E Physics of solid and liquid alkali halide surfaces near the melting point J. Chem. Phys. 123 (2005)
258 Baletto F, Cavazzoni C, Scandolo S Surface trapped excess electrons on ice Phys. Rev. Lett. 95, 176801 (2005)
257 Paolini S, Fantoni S, Moroni S, Baroni S Computational spectroscopy of helium-solvated molecules: Effective inertia, from small He clusters toward the nanodroplet regime J. Chem. Phys. 123 (2005)
256 Grazioli C, Alfe D, Krishnakumar SR, Sen Gupta S, Veronese M, Turchini S, Bonini N, Dal Corso A, Sarma DD, Baroni S, Carbone C Spin-flop ordering from frustrated ferro- and antiferromagnetic interactions: A combined theoretical and experimental study of a Mn/Fe(100) monolayer Phys. Rev. Lett. 95, 117201 (2005)
255 Casula M, Senatore G Charge and spin correlations of a one-dimensional electron gas on the continuum ChemPhysChem 6, 1902-1905 (2005)
254 Silvestrelli PL, Ancilotto F, Toigo F, Sbraccia C, Ikeda T, Boero M Hydrophobic-hydrophilic interactions of water with alkanethiolate chains from first-principles calculations ChemPhysChem 6, 1889-1893 (2005)
253 Baroni S, Moroni S Computer simulation of quantum melting in hydrogen clusters ChemPhysChem 6, 1884-1888 (2005)
252 Resta R, Ceresoli D, Thonhauser T, Vanderbilt D Orbital magnetization in extended systems ChemPhysChem 6, 1815-1819 (2005)
251 Tozzini V, Giannozzi P Vibrational properties of DsRed model chromophores ChemPhysChem 6, 1786-1788 (2005)
250 Rousseau R, Mazzarello R, Scandolo S An effective pseudopotential for modeling gold surface slabs for ab initio simulations ChemPhysChem 6, 1756-1760 (2005)
249 Tassone F, Chiarotti GL, Rousseau R, Scandolo S, Tosatti E Dimerization of CO2 at high pressure and temperature ChemPhysChem 6, 1752-1756 (2005)
248 Payne MC, Csanyi G, Albaret T, De Vita A A novel quantum/classical hybrid simulation technique ChemPhysChem 6, 1731-1734 (2005)
247 Gebauer R, Piccinin S, Car R Quantum collision current in electronic circuits ChemPhysChem 6, 1727-1730 (2005)
246 Dal Peraro M, Raugei S, Carloni P, Klein ML Solute-solvent charge transfer in aqueous solution ChemPhysChem 6, 1715-1718 (2005)
245 Casula M, Filippi C, Sorella S Diffusion Monte Carlo method with lattice regularization Phys. Rev. Lett. 95, 100201 (2005)
244 Tosatti E Nanowire formation at metal-metal contacts Solid State Commun. 135, 610-617 (2005)
243 Bonapasta AA, Filippone F, Giannozzi P Electron correlation effects on the hydrogen passivation of MnxGa1-xAs dilute magnetic semiconductors Phys. Rev. B 72, 121202 (2005)
242 Carloni P K+ and Na+ binding to ion channels: A molecular simulation study Abstr. Pap. Am. Chem. Soc. 230 (2005)
241 Di Tommaso D, Decleva P Branching ratio deviations from statistical behavior in core photoionization J. Chem. Phys. 123 (2005)
240 Fantoni S, Guardiola R, Navarro J, Zuker A The spectra of mixed He-3-He-4 droplets J. Chem. Phys. 123 (2005)
239 Bonini N, Dal Corso A, Kokalj A, de Gironcoli S, Baroni S On-surface and sub-surface oxygen adsorption on Ag(210): Vibrational properties Surf. Sci. 587, 50-54 (2005)
238 Giorgetti A, Carloni P, Mistrik P, Torre V A homology model of the pore region of HCN channels Biophys. J. 89, 932-944 (2005)
237 Baraldi A, Lizzit S, Bondino F, Comelli G, Rosei R, Sbraccia C, Bonini N, Baroni S, Mikkelsen A, Andersen JN Thermal stability of the Rh(110) missing-row reconstruction: Combination of real-time core-level spectroscopy and ab initio modeling Phys. Rev. B 72, 075417 (2005)
236 Duan XM, Peressi M, Baroni S Characterization of Si-doped GaAs cross-sectional surfaces via ab initio simulations Phys. Rev. B 72, 085341 (2005)
235 Capello M, Becca F, Yunoki S, Fabrizio M, Sorella S From Luttinger liquid to Mott insulator: The correct low-energy description of the one-dimensional Hubbard model by an unbiased variational approach Phys. Rev. B 72, 085121 (2005)
234 Trimarchi G, Binggeli N One-dimensional Fe surface states confined by self-assembled carbon chains at the Fe(001) surface Phys. Rev. B 72, 081408 (2005)
233 Esch F, Fabris S, Zhou L, Montini T, Africh C, Fornasiero P, Comelli G, Rosei R Electron localization determines defect formation on ceria substrates Science 309, 752-755 (2005)
232 Ceresoli D, Righi MC, Tosatti E, Scandolo S, Santoro G, Serra S Exciton self-trapping in bulk polyethylene J. Phys.-Condes. Matter 17, 4621-4627 (2005)
231 De Renzi V, Rousseau R, Marchetto D, Biagi R, Scandolo S, del Pennino U Metal work-function changes induced by organic adsorbates: A combined experimental and theoretical study Phys. Rev. Lett. 95, 046804 (2005)
230 Csanyi G, Albaret T, Moras G, Payne MC, De Vita A Multiscale hybrid simulation methods for material systems J. Phys.-Condes. Matter 17, R691-R703 (2005)
229 Braun OM, Vanossi A, Tosatti E Incommensurability of a confined system under shear Phys. Rev. Lett. 95, 026102 (2005)
228 Moroni S, Baroni S Computational spectroscopy of doped He clusters Comput. Phys. Commun. 169, 404-407 (2005)
227 Casula M, Yunoki S, Attaccalite C, Sorella S Resonating valence bond wave function: from lattice models to realistic systems Comput. Phys. Commun. 169, 386-393 (2005)
226 Gallo P, Attili A, Rovere M Glass transition in confinement: a Lennard-Jones binary mixture study Comput. Phys. Commun. 169, 214-217 (2005)
225 Sbraccia C, Pignedoli CA, Catellani A, Di Felice R, Silvestrelli PL, Toigo F, Ancilotto F, Bertoni CM Acetylene on Si(111) from computer simulations Comput. Phys. Commun. 169, 32-35 (2005)
224 Miranda CR, Scandolo S Computational materials science meets geophysics: dislocations and slip planes of MgO Comput. Phys. Commun. 169, 24-27 (2005)
223 Wierzbowska M, Delin A, Tosatti E Effect of electron correlations in Pd, Ni, and Co monowires Phys. Rev. B 72, 035439 (2005)
222 Emperador A, Lipparini E, Pederiva F Many-electron quantum dots in the fractional quantum Hall regime Phys. Rev. B 72, 033306 (2005)
221 Weber C, Becca F, Mila F Finite-temperature properties of frustrated classical spins coupled to the lattice Phys. Rev. B 72, 024449 (2005)
220 Dorier J, Becca F, Mila F Quantum compass model on the square lattice Phys. Rev. B 72, 024448 (2005)
219 Stella L, Santoro GE, Tosatti E Optimization by quantum annealing: Lessons from simple cases Phys. Rev. B 72, 014303 (2005)
218 Stranges S, Turchini S, Alagia M, Alberti G, Contini G, Decleva P, Fronzoni G, Stener M, Zema N, Prosperi T Valence photoionization dynamics in circular dichroism of chiral free molecules: The methyl-oxirane J. Chem. Phys. 122 (2005)
217 Stener M, Fronzoni G, Decleva P Time-dependent density-functional theory for molecular photoionization with noniterative algorithm and multicenter B-spline basis set: CS2 and C6H6 case studies J. Chem. Phys. 122 (2005)
216 Giardini A, Catone D, Stranges S, Satta M, Tacconi M, Piccirillo S, Turchini S, Zema N, Contini G, Prosperi T, Decleva P, Di Tommaso D, Fronzoni G, Stener M, Filippi A, Speranza M Angle-resolved photoelectron spectroscopy of randomly oriented 3-hydroxytetrahydrofuran enantiomers ChemPhysChem 6, 1164-1168 (2005)
215 De Palo S, Botti M, Moroni S, Senatore G Effects of thickness on the spin susceptibility of the two dimensional electron gas Phys. Rev. Lett. 94, 226405 (2005)
214 Tartaglino U, Zykova-Timan T, Ercolessi F, Tosatti E Melting and nonmelting of solid surfaces and nanosystems Phys. Rep.-Rev. Sec. Phys. Lett. 411, 291-321 (2005)
213 Hetenyi B, Scandolo S, Tosatti E Orientational ordering of ortho-para mixtures of crystals of homonuclear diatomic molecules: Theoretical evidence for reentrance J. Low Temp. Phys. 139, 753-763 (2005)
212 Ralko A, Ferrero M, Becca F, Ivanov D, Mila F Zero-temperature properties of the quantum dimer model on the triangular lattice Phys. Rev. B 71, 224109 (2005)
211 Battaglia DA, Santoro GE, Tosatti E Optimization by quantum annealing: Lessons from hard satisfiability problems Phys. Rev. E 71, 066707 (2005)
210 Fronzoni G, De Francesco R, Stener M Time dependent density functional theory of X-ray absorption spectroscopy of alkaline-earth oxides J. Phys. Chem. B 109, 10332-10340 (2005)
209 Boero M, Oshiyama A, Silvestrelli PL, Murakami K Free energy molecular dynamics simulations of pulsed-laser-irradiated SiO2: Si-Si bond formation in a matrix of SiO2 Appl. Phys. Lett. 86 (2005)
208 Pantano S, Zaccolo M, Carloni P Molecular basis of the allosteric mechanism of cAMP in the regulatory PKA subunit FEBS Lett. 579, 2679-2685 (2005)
207 Pastore G, Santin R, Taraphder S, Colonna F Fluid-phase diagrams of binary mixtures from constant pressure integral equations J. Chem. Phys. 122 (2005)
206 Ayala YM, Pantano S, D'Ambrogio A, Buratti E, Brindisi A, Marchetti C, Romano M, Baralle FE Human, Drosophila, and C-elegans TDP43: Nucleic acid binding properties and splicing regulatory function J. Mol. Biol. 348, 575-588 (2005)
205 Zykova-Timan T, Ceresoli D, Tartaglino U, Tosatti E Why are alkali halide surfaces not wetted by their own melt? Phys. Rev. Lett. 94, 176105 (2005)
204 Tartaglino U, Zykova-Timan T, Ercolessi F, Tosatti E Material surfaces and nanosystems close to the melting temperature J. Mater. Sci. 40, 2141-2147 (2005)
203 Stroppa A, Peressi M Composition and strain dependence of band offsets at metamorphic InxGa1-xAs/InyAl1-yAs heterostructures Phys. Rev. B 71, 205303 (2005)
202 Burke K, Car R, Gebauer R Density functional theory of the electrical conductivity of molecular devices Phys. Rev. Lett. 94, 146803 (2005)
201 Van Lier G, Ewels CP, Zuliani F, De Vita A, Charlier JC Theoretical analysis of fluorine addition to single-walled carbon nanotubes: Functionalization routes and addition patterns J. Phys. Chem. B 109, 6153-6158 (2005)
200 Kudin KN, Car R, Resta R Longitudinal polarizability of long polymeric chains: Quasi-one-dimensional electrostatics as the origin of slow convergence J. Chem. Phys. 122 (2005)
199 Di Ventra M, Berthod C, Binggeli N Heterovalent interlayers and interface states: An ab initio study of GaAs/Si/GaAs(110) and (100) heterostructures Phys. Rev. B 71, 155324 (2005)
198 Giorgetti A, Nair AV, Codega P, Torre V, Carloni P Structural basis of gating of CNG channels FEBS Lett. 579, 1968-1972 (2005)
197 Cascella M, Micheletti C, Rothlisberger U, Carloni P Evolutionarily conserved functional mechanics across pepsin-like and retroviral aspartic proteases J. Am. Chem. Soc. 127, 3734-3742 (2005)
196 Bogana M, Ravagnan L, Casari CS, Zivelonghi A, Baserga A, Bassi AL, Bottani CE, Vinati S, Salis E, Piseri P, Barborini E, Colombo L, Milani P Leaving the fullerene road: presence and stability of sp chains in sp(2) carbon clusters and cluster-assembled solids New J. Phys. 7 (2005)
195 Spiegel K, Rothlisberger U, Carloni P Duocarmycins binding to DNA explored by molecular simulation. Abstr. Pap. Am. Chem. Soc. 229 (2005)
194 Magistrato A Mechanism of proteolysis of anthrax lethal factor. An ab initio and hybrid QM/MM molecular dynamics study. Abstr. Pap. Am. Chem. Soc. 229 (2005)
193 Ancilotto F, Dalfovo F, Pitaevskii LP, Toigo F Density pattern in supercritical flow of liquid He-4 Phys. Rev. B 71, 104530 (2005)
192 Dal Corso A, Conte AM Spin-orbit coupling with ultrasoft pseudopotentials: Application to Au and Pt Phys. Rev. B 71, 115106 (2005)
191 Attili A, Gallo P, Rovere M Inherent structures and Kauzmann temperature of confined liquids Phys. Rev. E 71, 031204 (2005)
190 Giacometti A, Gazzillo D, Pastore G, Das TK Numerical study of a binary Yukawa model in regimes characteristic of globular proteins in solutions Phys. Rev. E 71, 031108 (2005)
189 Golden KI, Mahassen H, Kalman GJ, Senatore G, Rapisarda F Dielectric matrix and plasmon dispersion in strongly coupled electronic bilayer liquids Phys. Rev. E 71, 036401 (2005)
188 Locatelli A, Sbraccia C, Heun S, Baroni S, Kiskinova M Energetically driven reorganization of a modified catalytic surface under reaction conditions J. Am. Chem. Soc. 127, 2351-2357 (2005)
187 Stener M, Fronzoni G, De Francesco R Core excitations in MgO: a DFT study with cluster models Chem. Phys. 309, 49-58 (2005)
186 Cristofori P, Gallo P, Rovere M Local order in aqueous solutions of rare gases and the role of the solute concentration: a computer simulation study with a polarizable potential Mol. Phys. 103, 501-506 (2005)
185 Pantano S, Carloni P Comparative analysis of HIV-1 Tat variants Proteins 58, 638-643 (2005)
184 Kalos MH, Colletti L, Pederiva F Fermion Monte Carlo calculations of liquid He-3 J. Low Temp. Phys. 138, 747-752 (2005)
183 Plekhanov E, Becca F, Sorella S d-wave pairing in lightly doped Mott insulators Phys. Rev. B 71, 064511 (2005)
182 Hui L, Pederiva F Variational Monte Carlo study of local order in liquid and solid He-4 with shadow wave functions Phys. Rev. B 71, 054513 (2005)
181 Capello M, Becca F, Fabrizio M, Sorella S, Tosatti E Variational description of Mott insulators Phys. Rev. Lett. 94, 026406 (2005)
180 Costanzo F, Silvestrelli PL, Ancilotto F Chemisorption of barrelene on Si(100) from first principles calculations J. Phys. Chem. B 109, 819-824 (2005)
179 Persson BNJ, Albohr O, Tartaglino U, Volokitin AI, Tosatti E On the nature of surface roughness with application to contact mechanics, sealing, rubber friction and adhesion J. Phys.-Condes. Matter 17, R1-R62 (2005)
178 Fabris S, de Gironcoli S, Baroni S, Vicario G, Balducci G Taming multiple valency with density functionals: A case study of defective ceria Phys. Rev. B 71, 041102 (2005)
177 Persson BNJ, Tartaglino U, Albohr O, Tosatti E Rubber friction on wet and dry road surfaces: The sealing effect Phys. Rev. B 71, 035428 (2005)
176 Cococcioni M, de Gironcoli S Linear response approach to the calculation of the effective interaction parameters in the LDA+U method Phys. Rev. B 71, 035105 (2005)
175 Trimarchi G, Binggeli N Structural and electronic properties of LaMnO3 under pressure: An ab initio LDA+U study Phys. Rev. B 71, 035101 (2005)
174 Wierzbowska M, Krogh JW Condensation energy of the homogeneous electron gas from density-functional theory for superconductors Phys. Rev. B 71, 014509 (2005)
173 Mayol R, Ancilotto F, Barranco M, Bunermann O, Pi M, Stienkemeier F Alkali atoms attached to He-3 nanodroplets J. Low Temp. Phys. 138, 229-234 (2005)
172 Ancilotto F, Gatica SM, Cole MW From one to infinity: effective dimensionalities of fluids in nanoporous materials J. Low Temp. Phys. 138, 201-210 (2005)
171 Cole MW, Ancilotto F, Gatica SM Anomalous specific heat of He-3 in He-4-coated FSM-16 mesopores J. Low Temp. Phys. 138, 195-200 (2005)
170 Debernardi A, Peressi M, Baldereschi A Spin polarization and band alignments at NiMnSb/GaAs interface Comput. Mater. Sci. 33, 263-268 (2005)
169 Stroppa A, Peressi M Structural properties and stability of defected ZnSe/GaAs(001) interfaces Comput. Mater. Sci. 33, 256-262 (2005)
168 Scandolo S, Giannozzi P, Cavazzoni C, de Gironcoli S, Pasquarello A, Baroni S First-principles codes for computational crystallography in the Quantum-ESPRESSO package Z. Kristall. 220, 574-579 (2005)
167 Oganov AR, Price GD, Scandolo S Ab initio theory of planetary materials Z. Kristall. 220, 531-548 (2005)

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166 A. Stroppa and M. Peressi, Structural properties of defected ZnSe/GaAs(001) interfaces Comp. Mat. Sci., in press.
165 M. Peressi Electronic properties of semiconductor heterojunctions invited article for: "Encyclopedia of Condensed Matter Physics", eds. Franco Bassani, Jerry Liedl, and Peter Wyder (Elsevier, in press)
164 A. Baldereschi, M. Peressi, G. Cangiani, F. Favot ZnSe/Ge heterojunctions: structural and electronic properties Progress in Condensed Matter Physics, Conference Proceedings della Societa' Italiana di Fisica, vol. 84 (2003), ed. G. Mondio and L. Silipigni, ISBN 88-7438-010-0, p. 1-10
163 E. Pelucchi, S. Rubini, B. Bonanni, A. Franciosi, A. Zaoui, M. Peressi, A. Baldereschi, D. De Salvador, A. Drigo, F. Romanato Structural and electronic properties of wide band gap Zn(1-x)Mg(x)Se alloys J. Appl. Phys. 95 (8), 4184-4192 (2004)
162 Kokalj A, Bonini N, Sbraccia C, de Gironcoli S, Baroni S Engineering the reactivity of metal catalysts: A model study of methane dehydrogenation on Rh(111) J. Am. Chem. Soc. 126, 16732-16733 (2004)
161 Tretiakov KV, Scandolo S Thermal conductivity of solid argon at high pressure and high temperature: A molecular dynamics study J. Chem. Phys. 121, 11177-11182 (2004)
160 Raugei S, Cascella M, Carloni P A proficient enzyme: Insights on the mechanism of orotidine monophosphate decarboxylase from computer simulations J. Am. Chem. Soc. 126, 15730-15737 (2004)
159 Persson BNJ, Tartaglino U, Albohr O, Tosatti E Sealing is at the origin of rubber slipping on wet roads Nat. Mater. 3, 882-885 (2004)
158 Gordillo MC, Brualla L, Fantoni S Neon adsorbed in carbon nanotube bundles Phys. Rev. B 70, 245420 (2004)
157 Wierzbowska M, Sanchez-Portal D, Sanvito S Different origins of the ferromagnetic order in (Ga,Mn)As and (Ga,Mn)N Phys. Rev. B 70, 235209 (2004)
156 Stienkemeier F, Bunermann O, Mayol R, Ancilotto F, Barranco M, Pi M Surface location of sodium atoms attached to He-3 nanodroplets Phys. Rev. B 70, 214508 (2004)
155 De Grandis V, Gallo P, Rovere M Computer simulation of the phase diagram for a fluid confined in a fractal and disordered porous material Phys. Rev. E 70, 061505 (2004)
154 Delin A, Tosatti E The electronic structure of 4d transition-metal monatomic wires J. Phys.-Condes. Matter 16, 8061-8074 (2004)
153 Binggeli N, Altarelli M Strain effects and anomalous x-ray scattering in tetragonal manganites New J. Phys. 6 (2004)
152 Resta R Macroscopic polarization in crystalline dielectrics Theochem-J. Mol. Struct. 709, 201-205 (2004)
151 Donadio D, Colombo L, Benedek G Elastic moduli of nanostructured carbon films Phys. Rev. B 70, 195419 (2004)
150 Martonak R, Santoro GE, Tosatti E Quantum annealing of the traveling-salesman problem Phys. Rev. E 70, 057701 (2004)
149 Csanyi G, Albaret T, Payne MC, De Vita A "Learn on the fly": A hybrid classical and quantum-mechanical molecular dynamics simulation Phys. Rev. Lett. 93, 175503 (2004)
148 Casula M, Attaccalite C, Sorella S Correlated geminal wave function for molecules: An efficient resonating valence bond approach J. Chem. Phys. 121, 7110-7126 (2004)
147 Gebauer R, Car R Current in open quantum systems Phys. Rev. Lett. 93, 160404 (2004)
146 Fronzoni G, Stener M, Reduce A, Decleva P Time-dependent density functional theory calculations of ligand K edge and metal L edge X-ray absorption of a series of oxomolybdenum complexes J. Phys. Chem. A 108, 8467-8477 (2004)
145 Dal Peraro M, Llarrull LI, Rothlisberger U, Vila AJ, Carloni P Water-assisted reaction mechanism of monozinc beta-lactamases J. Am. Chem. Soc. 126, 12661-12668 (2004)
144 Ceresoli D, Tosatti E, Scandolo S, Santoro G, Serra S Trapping of excitons at chemical defects in polyethylene J. Chem. Phys. 121, 6478-6484 (2004)
143 Ancilotto F, Calbi MM, Gatica SM, Cole MW Bose-Einstein condensation of helium and hydrogen inside bundles of carbon nanotubes Phys. Rev. B 70, 165422 (2004)
142 Zoppi L, Peressi M, Tosolini M Structural properties of free-standing(In,Ga)(As,N) alloys IEE Proc.-Optoelectron. 151, 263-266 (2004)
141 Pederiva F, Sarsa A, Schmidt KE, Fantoni S Auxiliary field diffusion Monte Carlo calculation of ground state properties of neutron drops Nucl. Phys. A 742, 255-268 (2004)
140 Stella L, Santoro GE, Fabrizio M, Tosatti E Theory of phonon dissipation in the conduction of stressed Au nanowires Surf. Sci. 566, 430-435 (2004)
139 Delin A, Tosatti E Emerging magnetism in platinum nanowires Surf. Sci. 566, 262-267 (2004)
138 Kokalj A, Bonini N, Dal Corso A, de Gironcoli S, Baroni S On-surface and subsurface adsorption of oxygen on stepped Ag(210) and Ag(410) surfaces Surf. Sci. 566, 1107-1111 (2004)
137 Kokalj A, Dal Corso A, de Gironcoli S, Baroni S Adsorption of ethylene on stepped Ag(n10) surfaces Surf. Sci. 566, 1018-1023 (2004)
136 Costanzo F, Sbraccia C, Silvestrelli PL, Ancilotto F Proton-transfer reaction of toluene on Si(100) surface Surf. Sci. 566, 971-976 (2004)
135 Zykova-Timan T, Tartaglino U, Ceresoli D, Sekkal-Zaoui W, Tosatti E NaCl nanodroplet on NaCl(100) at the melting point Surf. Sci. 566, 794-798 (2004)
134 Tosatti E, Fabrizio M, Tobik J, Santoro GE Strong correlations in electron doped phthalocyanine conductors near half filling Phys. Rev. Lett. 93, 117002 (2004)
133 Pi M, Ancilotto F, Lipparini E, Mayol R Magneto-optics of three-dimensional quantum dots: a real time, time-dependent local spin-density approach Physica E 24, 297-307 (2004)
132 Gebauer R, Car R Kinetic theory of quantum transport at the nanoscale Phys. Rev. B 70, 125324 (2004)
131 Emperador A, Lipparini E, Pederiva F Role of spin-orbit interaction in the chemical potential of quantum dots in a magnetic field Phys. Rev. B 70, 125302 (2004)
130 Vesselli E, Baraldi A, Bondino F, Comelli G, Peressi M, Rosei R Coverage-dependent hydrogen adsorption site determination on Rh(100) by high-resolution core-level spectroscopy Phys. Rev. B 70, 115404 (2004)
129 Gatica SM, Ancilotto F, Cole MW Anomalous low temperature specific heat of He-3 inside nanotube bundles J. Low Temp. Phys. 136, 179-189 (2004)
128 Binggeli N, Altarelli M Orbital ordering, Jahn-Teller distortion, and resonant x-ray scattering in KCuF3 Phys. Rev. B 70, 085117 (2004)
127 Fantoni S, Guardiola R, Navarro J Excitation spectra of a He-3 impurity on He-4 clusters Phys. Rev. A 70, 023206 (2004)
126 Piana S, Bucher D, Carloni P, Rothlisberger U Reaction mechanism of HIV-1 protease by hybrid carparrinello/classical MD simulations J. Phys. Chem. B 108, 11139-11149 (2004)
125 Capone M, Fabrizio M, Castellani C, Tosatti E Strongly correlated superconductivity and pseudogap phase near a multiband Mott insulator Phys. Rev. Lett. 93, 047001 (2004)
124 Wierzbowska M, Luders M, Tosatti E Multiplet structures of charged fullerenes J. Phys. B-At. Mol. Opt. Phys. 37, 2685-2698 (2004)
123 Brualla L, Sakkos K, Boronat J, Casulleras J Higher order and infinite Trotter-number extrapolations in path integral Monte Carlo J. Chem. Phys. 121, 636-643 (2004)
122 Pantano S, Tyagi M, Giacca M, Carloni P Molecular dynamics simulations on HIV-1 Tat Eur. Biophys. J. Biophys. Lett. 33, 344-351 (2004)
121 Yoon YG, Car R, Srolovitz DJ, Scandolo S Thermal conductivity of crystalline quartz from classical simulations Phys. Rev. B 70, 012302 (2004)
120 Smogunov A, Dal Corso A, Tosatti E Ballistic conductance of magnetic Co and Ni nanowires with ultrasoft pseudopotentials Phys. Rev. B 70, 045417 (2004)
119 Austing DG, Tarucha S, Tamura H, Muraki K, Ancilotto F, Barranco M, Emperador A, Mayol R, Pi M Integer filling factor phases and isospin in vertical diatomic artificial molecules Phys. Rev. B 70, 045324 (2004)
118 Turchini S, Zema N, Contini G, Alberti G, Alagia M, Stranges S, Fronzoni G, Stener M, Decleva P, Prosperi T Circular dichroism in photoelectron spectroscopy of free chiral molecules: Experiment and theory on methyl-oxirane Phys. Rev. A 70, 014502 (2004)
117 Pascual JI, Barth JV, Ceballos G, Trimarchi G, De Vita A, Kern K, Rust HP Mesoscopic chiral reshaping of the Ag(110) surface induced by the organic molecule PVBA J. Chem. Phys. 120, 11367-11370 (2004)
116 Boero M, Oshiyama A, Silvestrelli PL E ' centers in silicon dioxide: First-principles molecular dynamics studies Mod. Phys. Lett. B 18, 707-724 (2004)
115 Fantoni R, Pastore G Computer simulation study of the closure relations in hard sphere fluids J. Chem. Phys. 120, 10681-10690 (2004)
114 Musiani F, Carloni P, Ciurli S The asn 38-cys 84 H-bond in plastocyanin J. Phys. Chem. B 108, 7495-7499 (2004)
113 Tobik J, Dal Corso A Electric fields with ultrasoft pseudo-potentials: Applications to benzene and anthracene J. Chem. Phys. 120, 9934-9941 (2004)
112 Gallo P, Attili A, Rovere M Slow dynamics of a confined supercooled binary mixture in comparison with the bulk phase Philos. Mag. 84, 1397-1404 (2004)
111 Vidossich P, Cascella M, Carloni P Dynamics and energetics of water permeation through the aquaporin channel Proteins 55, 924-931 (2004)
110 Persson BNJ, Tartaglino U, Tosatti E, Ueba H Electronic friction and liquid-flow-induced voltage in nanotubes Phys. Rev. B 69, 235410 (2004)
109 Arrachea L, Capriotti L, Sorella S From the triangular to the kagome lattice: Following the footprints of the ordered state Phys. Rev. B 69, 224414 (2004)
108 Romero AH, Sbraccia C, Silvestrelli PL Adsorption of 3-pyrroline on Si(100) from first principles J. Chem. Phys. 120, 9745-9751 (2004)
107 Sbraccia C, Pignedoli CA, Catellani A, Di Felice R, Silvestrelli PL, Toigo F, Ancilotto F, Bertoni CM Chernisorption sites and reaction pathways for acetylene on Si(111)-(7x7) Surf. Sci. 557, 80-90 (2004)
106 Cazzato P, Paolini S, Moroni S, Baroni S Rotational dynamics of CO solvated in small He clusters: A quantum Monte Carlo study J. Chem. Phys. 120, 9071-9076 (2004)
105 Rocchia W, Zoppi L, Colombo L Combined atomistic and continuum methods to map electric properties of nanostructured carbon films Comput. Mater. Sci. 30, 150-154 (2004)
104 Bonini N, Kokalj A, Dal Corso A, de Gironcoli S, Baroni S Structure and dynamics of oxygen adsorbed on Ag(100) vicinal surfaces Phys. Rev. B 69, 195401 (2004)
103 Capriotti L, Becca F Ground state of coupled spin-half ladders J. Magn. Magn. Mater. 272, 261-262 (2004)
102 Piseri P, Barborini E, Marino M, Milani P, Lenardi C, Zoppi L, Colombo L Hydrogen uptake in cluster-assembled carbon thin films: Experiment and computer simulation J. Phys. Chem. B 108, 5157-5160 (2004)
101 Yunoki S, Sorella S Resonating valence bond wave function for the two-dimensional fractional spin liquid Phys. Rev. Lett. 92, 157003 (2004)
100 Vladimirova M, Trimarchi G, Baldereschi A, Weckesser J, Kern K, Barth JV, De Vita A Substrate-induced supramolecular ordering of functional molecules: theoretical modelling and STM investigation of the PEBA/Ag(111) system Acta Mater. 52, 1589-1595 (2004)
99 Seibold G, Becca F, Rubin P, Lorenzana J Time-dependent Gutzwiller theory of magnetic excitations in the Hubbard model Phys. Rev. B 69, 155113 (2004)
98 Magistrato A, Carloni P Nitrogen fixation by a biologically-inspired catalyst: An ab initio and hybrid qm/mm molecular dynamics study. Abstr. Pap. Am. Chem. Soc. 227 (2004)
97 Spiegel K, Carloni P Cisplatin binding to DNA oligomers from hybrid car-parrinello/molecular dynamics simulations. Abstr. Pap. Am. Chem. Soc. 227 (2004)
96 Magistrato A, Maurer P, Fassler TF, Rothlisherger U First-principles simulations of C-S bond cleavage in rhenium thioether complexes J. Phys. Chem. A 108, 2008-2013 (2004)
95 Umemoto K, Wentzcovitch RM, Baroni S, de Gironcoli S Anomalous pressure-induced transition(s) in ice XI Phys. Rev. Lett. 92, 105502 (2004)
94 Silvestrelli PL Adsorption of ethanol on Si(100) from first principles calculations Surf. Sci. 552, 17-26 (2004)
93 Fronzoni G, Stener M, Decleva P Valence and core photolonization dynamics of acetylene by TD-DFT continuum approach Chem. Phys. 298, 141-153 (2004)
92 Piscanec S, Ciacchi LC, Vesselli E, Comelli G, Sbaizero O, Meriani S, De Vita A Bioactivity of TiN-coated titanium implants Acta Mater. 52, 1237-1245 (2004)
91 Tretiakov KV, Scandolo S Thermal conductivity of solid argon from molecular dynamics simulations J. Chem. Phys. 120, 3765-3769 (2004)
90 Dal Peraro M, Vila AJ, Carloni P Substrate binding to mononuclear metallo-beta-lactamase from Bacillus cereus Proteins 54, 412-423 (2004)
89 Stener M, Fronzoni G, Di Tommaso D, Decleva P Density functional study on the circular dichroism of photoelectron angular distribution from chiral derivatives of oxirane J. Chem. Phys. 120, 3284-3296 (2004)
88 Delin A, Tosatti E, Weht R Magnetism in atomic-size palladium contacts and nanowires Phys. Rev. Lett. 92, 057201 (2004)
87 Spiegel K, Rothlisberger U, Carloni P Cisplatin binding to DNA oligomers from hybrid Car-Parrinello/molecular dynamics simulations J PHYS CHEM B 108 (8): 2699-2707 FEB 26 2004
86 Tosolini M, Colombo L, Peressi M Atomic-scale model of c-Si/a-Si : H interfaces Phys. Rev. B 69, 075301 (2004)
85 Wentzcovitch RM, Karki BB, Cococcioni M, de Gironcoli S Thermoelastic properties of MgSiO3-perovskite: Insights on the nature of the Earth's lower mantle Phys. Rev. Lett. 92, 018501 (2004)
84 Cascella M, Raugei S, Carloni P Formamide hydrolysis investigated by multiple-steering ab initio molecular dynamics J. Phys. Chem. B 108, 369-375 (2004)
83 Sgiarovello C, Binggeli N, Baldereschi A Surface morphology and ionization potentials of polar semiconductors: The case of GaAs Phys. Rev. B 69, 035320 (2004)
82 Operetto F, Pederiva F Variational Monte Carlo study of the ground-state properties and vacancy formation energy of solid para-H-2 using a shadow wave function Phys. Rev. B 69, 024203 (2004)
81 Schintke S, Stengel M, Ciacchi LC, Schneider WD, Svetina M, Barth JV, Sbaizero O, Roitti S, Meriani S, De Vita A Modeling nucleation and insulating properties of oxide surfaces and ultra-thin films KEY ENG MAT 264-268, 485-488 (2004)
80 Ancilotto F, Calbi MM, Cole MW, Gatica SM, Hernandez ES Intriguing examples of inhomogeneous broadening Isr. J. Chem. 44, 229-234 (2004)

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79 Picaud F, Pouthier V, Girardet C, Tosatti E Theoretical study of conductance in stretched monatomic nanowires Surf. Sci. 547, 249-256 (2003)
78 Sorella S, Capriotti L, Becca F, Parola A Chiral spin liquid wave function and the Lieb-Schultz-Mattis theorem Phys. Rev. Lett. 91, 257005 (2003)
77 Bondino F, Comelli G, Baraldi A, Vesselli E, Rosei R, Goldoni A, Lizzit S, Bungaro C, de Gironcoli S, Baroni S NO adsorption on Rh(100). I. Structural characterization of the adlayers J. Chem. Phys. 119, 12525-12533 (2003)
76 Debernardi A, Peressi M, Baldereschi A Magnetic phase transition in strained MnAs compound Mater. Sci. Eng. C-Biomimetic Supramol. Syst. 23, 1059-1062 (2003)
75 Debernardi A, Peressi M, Baldereschi A Structural and electronic properties of NiMnSb Heusler compound and its interface with GaAs Mater. Sci. Eng. C-Biomimetic Supramol. Syst. 23, 743-746 (2003)
74 Fabrizio M, Ho AF, De Leo L, Santoro GE Nontrivial fixed point in a twofold orbitally degenerate Anderson impurity model Phys. Rev. Lett. 91, 246402 (2003)
73 Ferrero M, Becca F, Mila F Freezing and large time scales induced by geometrical frustration Phys. Rev. B 68, 214431 (2003)
72 Silvestrelli PL, Pulci O, Palummo M, Del Sole R, Ancilotto F First-principles study of acetylene adsorption on Si(100): The end-bridge structure Phys. Rev. B 68, 235306 (2003)
71 Gallo P, Pellarin R, Rovere M Slow dynamics of a confined supercooled binary mixture. II. Q space analysis Phys. Rev. E 68, 061209 (2003)
70 Gallo P, Rovere M Anomalous dynamics of confined water at low hydration J. Phys.-Condes. Matter 15, 7625-7633 (2003)
69 Lussetti E, Pastore G, Smargiassi E A fully polarizable and dissociable potential for water Chem. Phys. Lett. 381, 287-291 (2003)
68 Boero M, Oshiyama A, Silvestrelli PL E-' centers in alpha quartz in the absence of oxygen vacancies: A first-principles molecular-dynamics study Phys. Rev. Lett. 91, 206401 (2003)
67 Tangney P, Scandolo S A many-body interatomic potential for ionic systems: Application to MgO J. Chem. Phys. 119, 9673-9685 (2003)
66 Manini N, Gattari P, Tosatti E Jahn-Teller spectral fingerprint in molecular photoemission: C-60 Phys. Rev. Lett. 91, 196402 (2003)
65 Sulpizi M, Carloni P, Hutter J, Rothlisberger U A hybrid TDDFT/MM investigation of the optical properties of aminocoumarins in water and acetonitrile solution Phys. Chem. Chem. Phys. 5, 4798-4805 (2003)
64 Costa V, Nistri A, Cavalli A, Carloni P A structural model of agonist binding to the alpha 3 beta 4 neuronal nicotinic receptor Br. J. Pharmacol. 140, 921-931 (2003)
63 Pasquarello A, Resta R Dynamical monopoles and dipoles in a condensed molecular system: The case of liquid water Phys. Rev. B 68, 174302 (2003)
62 Weber C, Capriotti L, Misguich G, Becca F, Elhajal M, Mila F Ising transition driven by frustration in a 2D classical model with continuous symmetry Phys. Rev. Lett. 91, 177202 (2003)
61 Eiguren A, de Gironcoli S, Chulkov EV, Echenique PM, Tosatti E Electron-phonon interaction at the Be(0001) surface Phys. Rev. Lett. 91, 166803 (2003)
60 Stengel M, Vita AD, Baldereschi A Adatom-vacancy mechanisms for the C-60/Al(111)-(6x6) reconstruction Phys. Rev. Lett. 91, 166101 (2003)
59 Casula M, Sorella S Geminal wave functions with Jastrow correlation: A first application to atoms J. Chem. Phys. 119, 6500-6511 (2003)
58 Delin A, Tosatti E Magnetic phenomena in 5d transition metal nanowires Phys. Rev. B 68, 144434 (2003)
57 Kokalj A Computer graphics and graphical user interfaces as tools in simulations of matter at the atomic scale Comput. Mater. Sci. 28, 155-168 (2003)
56 Costanzo F, Sbraccia C, Silvestrelli PL, Ancilotto F Theoretical study of toluene chemisorption on Si(100) J. Phys. Chem. B 107, 10209-10215 (2003)
55 Emperador A, Pederiva F, Lipparini E Spin- and localization-induced fractional Aharonov-Bohm effect Phys. Rev. B 68, 115312 (2003)
54 Luders M, Manini N, Gattari P, Tosatti E Hund's rule magnetism in C-60 ions? Eur. Phys. J. B 35, 57-68 (2003)
53 Rovere M, Gallo P Effects of confinement on static and dynamical properties of water Eur. Phys. J. E 12, 77-81 (2003)
52 Punta M, Cavalli A, Torre V, Carloni P Molecular Modeling studies on CNG channel from bovine retinal rod: A structural model of the cyclic nucleotide-binding domain Proteins 52, 332-338 (2003)
51 Berthod C, Binggeli N, Baldereschi A Schottky barrier heights at polar metal/semiconductor interfaces Phys. Rev. B 68, 085323 (2003)
50 Brualla L, Gordillo MC Liquid-gas transition of neon in quasi-one-dimensional environments Phys. Rev. B 68, 075423 (2003)
49 Becca F, Mila F, Poilblanc D Tetramerization of a frustrated spin-1/2 chain Phys. Rev. Lett. 91, 067202 (2003)
48 Sarsa A, Fantoni S, Schmidt KE, Pederiva F Neutron matter at zero temperature with an auxiliary field diffusion Monte Carlo method Phys. Rev. C 68, 024308 (2003)
47 Ciacchi LC, Mertig M, Seidel R, Pompe W, De Vita A Nucleation of platinum clusters on biopolymers: a first principles study of the molecular mechanisms Nanotechnology 14, 840-848 (2003)
46 Resta R Comment on "Locality and topology in the molecular Aharonov-Bohm effect" Phys. Rev. Lett. 91, 048901 (2003)
45 Gervasio FL, Schettino V, Mangani S, Krack M, Carloni P, Parrinello M Influence of outer-shell metal ligands on the structural and electronic properties of horse liver alcohol dehydrogenase zinc active site J. Phys. Chem. B 107, 6886-6892 (2003)
44 Dal Peraro M, Vila AJ, Carloni P Protonation state of Asp120 in the binuclear active site of the metallo-beta-lactamase from Bacteroides fragilis Inorg. Chem. 42, 4245-4247 (2003)
43 Romero AH, Sbraccia C, Silvestrelli PL, Ancilotto F Adsorption of methylchloride on Si(100) from first principles J. Chem. Phys. 119, 1085-1092 (2003)
42 Miyahara S, Becca F, Mila F Theory of spin-density profile and lattice distortion in the magnetization plateaus of SrCu2(BO3)(2) Phys. Rev. B 68, 024401 (2003)
41 Resta R Ab initio simulation of the properties of ferroelectric materials Model. Simul. Mater. Sci. Eng. 11, R69-R96 (2003)
40 Manini N, Tosatti E Comment on "Experimental evidence of a dynamic Jahn-Teller effect in C-60(+)" Phys. Rev. Lett. 90, 249601 (2003)
39 Picaud F, Smogunov A, Dal Corso A, Tosatti E Complex band structures and decay length in polyethylene chains J. Phys.-Condes. Matter 15, 3731-3740 (2003)
38 Tartaglino U, Tosatti E Strain effects at solid surfaces near the melting point Surf. Sci. 532, 623-627 (2003)
37 Kokalj A, Dal Corso A, de Gironcoli S, Baroni S Co-adsorption of ethylene and oxygen on the Ag(001) surface Surf. Sci. 532, 191-197 (2003)
36 Zong FH, Ceperley DM, Moroni S, Fantoni S The polarization energy of normal liquid He-3 Mol. Phys. 101, 1705-1711 (2003)
35 Capriotti L, Becca F, Parola A, Sorella S Suppression of dimer correlations in the two-dimensional J(1)-J(2) Heisenberg model: An exact diagonalization study Phys. Rev. B 67, 212402 (2003)
34 Stefano Cozzini and Moshe Bar Benchmarking I/O solutions for clusters paper presented at ClusterWorld expo/conference (San Jose, California, USA
33 Brualla L, Fantoni S, Sarsa A, Schmidt KE, Vitiello SA Spin-orbit induced backflow in neutron matter with auxiliary field diffusion Monte Carlo method Phys. Rev. C 67, 065806 (2003)
32 Schmidt KE, Fantoni S, Sarsa A Constrained path calculations of the He-4 and O-16 nuclei Eur. Phys. J. A 17, 469-473 (2003)
31 Plekhanov E, Sorella S, Fabrizio M Increasing d-wave superconductivity by on-site repulsion Phys. Rev. Lett. 90, 187004 (2003)
30 Capriotti L, Becca F, Sorella S, Parola A Ground state of a Heisenberg chain with next-nearest-neighbor bond alternation Phys. Rev. B 67, 172404 (2003)
29 Loffreda D, Dal Corso A, Baroni S, Savio L, Vattuone L, Rocca M Oxygen vibrations in O-Ag(001) Surf. Sci. 530, 26-36 (2003)
28 Moroni S, Sarsa A, Fantoni S, Schmidt KE, Baroni S Structure, rotational dynamics, and superfluidity of small OCS-doped He clusters Phys. Rev. Lett. 90, 143401 (2003)
27 Gallo P, Pellarin R, Rovere M Slow dynamics of a confined supercooled binary mixture: Direct space analysis Phys. Rev. E 67, 041202 (2003)
26 Settanni G, Cattaneo A, Carloni P Molecular dynamics simulations of the NGF-TrkA domain 5 complex and comparison with biological data Biophys. J. 84, 2282-2292 (2003)
25 Scandolo S Liquid-liquid phase transition in compressed hydrogen from first-principles simulations Proc. Natl. Acad. Sci. U. S. A. 100, 3051-3053 (2003)
24 Spiegel K, Carloni P Electrostatic role of phosphate 2485 in the large ribosomal unit from H-marismortui J. Phys. Chem. B 107, 2091-2097 (2003)
23 Cococcioni M, Dal Corso A, de Gironcoli S Structural, electronic, and magnetic properties of Fe2SiO4 fayalite: Comparison of LDA and GGA results Phys. Rev. B 67, 094106 (2003)
22 Debernardi A, Peressi M, Baldereschi A Electronic properties of Mn compounds under strain Comput. Mater. Sci. 27, 175-180 (2003)
21 Ciacchi LC, Pompe W, De Vita A Growth of platinum clusters via addition of Pt(II) complexes: A first principles investigation J. Phys. Chem. B 107, 1755-1764 (2003)
20 Giorgetti A, Carloni P Molecular modeling of ion channels: structural predictions Curr. Opin. Chem. Biol. 7, 150-156 (2003)
19 Costa V, Carloni P Calcium, binding to the transmembrane domain of the sarcoplasmic reticulum Ca2+-ATPase: Insights from molecular modeling Proteins 50, 104-113 (2003)
18 Senatore G, De Palo S Correlation effects in low dimensional electron systems: the electron-hole bilayer Contrib. Plasma Phys. 43, 363-368 (2003)
17 Luders M, Manini N Jahn-Teller distortions and excitation energies in C-60(n)+ ADVAN QUANTUM CHEM 44, 289-304 (2003)

2002top 
#
AUTHORs
TITLE
REFERENCE
16 Trave A, Tangney P, Scandolo S, Pasquarello A, Car R Pressure-induced structural changes in liquid SiO2 from ab initio simulations Phys. Rev. Lett. 89, 245504 (2002)
15 Tartaglino U, Persson BNJ, Volokitin AI, Tosatti E Boundary lubrication: Squeeze-out dynamics of a compressible two-dimensional liquid Phys. Rev. B 66, 214207 (2002)
14 Tangney P, Scandolo S An ab initio parametrized interatomic force field for silica J. Chem. Phys. 117, 8898-8904 (2002)
13 Moudgil RK, Senatore G, Saini LK Dynamic correlations in symmetric electron-electron and electron-hole bilayers Phys. Rev. B 66, 205316 (2002)
12 Guidoni L, Carloni P Tetraethylammonium binding to the outer mouth of the KcsA potassium channel: Implications for ion permeation J. Recept. Signal Transduct. Res. 22, 315-+ (2002)
11 Koval S, Kohanoff J, Migoni RL, Tosatti E Ferroelectricity and isotope effects in hydrogen-bonded KDP crystals Phys. Rev. Lett. 89, 187602 (2002)
10 M. Bar, S. Cozzini, M. Davini, A. Marmodoro openMosix vs. Beowulf: a case study paper presented at HPC, the linux cluster Revolution 2002 (St. Petersburg, Florida, USA, october 2002)
9 Piana S, Carloni P, Rothlisberger U Drug resistance in HIV-1 protease: Flexibility-assisted mechanism of compensatory mutations Protein Sci. 11, 2393-2402 (2002)
8 Luders M, Bordon A, Manini N, Dal Corso A, Fabrizio M, Tosatti E Coulomb couplings in positively charged fullerene Philos. Mag. B-Phys. Condens. Matter Stat. Mech. Electron. Opt. Magn. Prop. 82, 1611-1647 (2002)
7 Capriotti L, Becca F, Sorella S, Parola A Comment on "Phase diagram of an asymmetric spin ladder" Phys. Rev. Lett. 89, 149701 (2002)
6 Kokalj A, Dal Corso A, de Gironcoli S, Baroni S The interaction of ethylene with perfect and defective Ag(001) surfaces J. Phys. Chem. B 106, 9839-9846 (2002)
5 Ballabio G, Profeta G, de Gironcoli S, Scandolo S, Santoro GE, Tosatti E Disproportionation phenomena on free and strained Sn/Ge(111) and Sn/Si(111) surfaces Phys. Rev. Lett. 89, 126803 (2002)
4 Manini N, Santoro GE, Dal Corso A, Tosatti E Sensitivity of the Mott transition to noncubic splitting of the orbital degeneracy: Application to NH3K3C60 Phys. Rev. B 66, 115107 (2002)
3 Ceresoli D, Tosatti E Berry-phase calculation of magnetic screening and rotational g factor in molecules and solids Phys. Rev. Lett. 89, 116402 (2002)
2 Anisimov VI, Korotin MA, Nekrasov IA, Pchelkina ZV, Sorella S First principles electronic model for high-temperature superconductivity Phys. Rev. B 66, 100502 (2002)
1 Carloni P Density functional theory-based molecular dynamics of biological systems Quant. Struct.-Act. Relat. 21, 166-172 (2002)

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