DEMOCRITOS - PUBLICATIONS

PUBLICATIONS

[ MOST CITED ] [ 2010 | 2009 | 2008 | 2007 | 2006 | 2005 | 2004 | 2003 | 2002 ]

2010		top
#	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)

2009		top
#	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)

2008		top
#	AUTHORs	TITLE	REFERENCE
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)

2007		top
#	AUTHORs	TITLE	REFERENCE
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)

2006		top
#	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)

2005		top
#	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)

2004		top
#	AUTHORs	TITLE	REFERENCE
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)

2003		top
#	AUTHORs	TITLE	REFERENCE
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)

2002		top
#	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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