2010 | top |
#
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AUTHORs
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TITLE
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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 |
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AUTHORs
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TITLE
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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 |
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AUTHORs
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TITLE
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Structural Properties of Polyglutamine Aggregates Investigated via Molecular Dynamics Simulations |
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Small- and Large-Scale Conformational Changes of Adenylate Kinase: A Molecular Dynamics Study of the Subdomain Motion and Mechanics |
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SUPERCONDUCTIVITY Squash and sandwiches |
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Alkali halide surfaces near melting: Wetting and nanofriction properties |
Mater. Sci. Eng. A-Struct. Mater. Prop. Microstruct. Process. 495, 32-35 (2008) |
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Ab initio phonon dispersions of face centered cubic Pb: effects of spin-orbit coupling |
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Photoelectron spectroscopy of sulfur L levels in the SF5CF3 molecule |
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Density functional theory of the structure of magnesium-doped helium nanodroplets |
Phys. Rev. B 78, 184515 (2008) |
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Role of lubricant molecular shape in microscopic friction |
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Application of Lanczos-based time-dependent density-functional theory approach to semiconductor nanoparticle quantum dots |
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Nature 455, 1224-U41 (2008) |
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Molecular hydrogen adsorbed on benzene: Insights from a quantum Monte Carlo study |
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Molecular Dissection of Human Oncostatin M-Mediated Signal Transductions Through Site-Directed Mutagenesis |
Circulation 118, S571-S572 (2008) |
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Adiabatic Dynamics in Open Quantum Critical Many-Body Systems |
Phys. Rev. Lett. 101, 175701 (2008) |
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Simulations of knotting in confined circular DNA |
Biophys. J. 95, 3591-3599 (2008) |
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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) |
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Murdachaew G, de Gironcoli S, Scoles G |
Toward an accurate and efficient theory of physisorption. I. Development of an augmented density-functional theory model |
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The quadrupolar contribution to x-ray magnetic circular dichroism in REZn compounds |
J. Phys.-Condes. Matter 20 (2008) |
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High-precision calculation of Hartree-Fock energy of crystals |
J. Comput. Chem. 29, 2098-2106 (2008) |
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Electronic Structure of Surface-supported Bis(phthalocyaninato) terbium(III) Single Molecular Magnets |
Nano Lett. 8, 3364-3368 (2008) |
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Hong R, Magistrato A, Carloni P |
Anthrax Lethal Factor Investigated by Molecular Simulations |
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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) |
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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) |
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Shulenburger L, Casula M, Senatore G, Martin RM |
Correlation effects in quasi-one-dimensional quantum wires |
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Two-level physics in a model metallic break junction |
Phys. Rev. B 78, 155418 (2008) |
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Lubricated friction between incommensurate substrates |
Tribol. Int. 41, 920-925 (2008) |
589 |
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Fermi-surface evolution across the magnetic phase transition in the Kondo lattice model |
Phys. Rev. B 78, 155127 (2008) |
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Equation of state of superfluid neutron matter and the calculation of the S-1(0) pairing gap |
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Mattioli G, Filippone F, Giannozzi P, Caminiti R, Bonapasta AA |
Theoretical design of coupled organic-inorganic systems |
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Magnetic field induced transition in a quantum magnet described by the quantum dimer model |
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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 |
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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) |
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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) |
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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 |
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Decay channel dependence of the photoelectron angular distributions in core-level ionization of ne dimers |
Phys. Rev. Lett. 101, 043004 (2008) |
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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) |
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Seibold G, Becca F, Lorenzana J |
Time-dependent Gutzwiller theory of pairing fluctuations in the Hubbard model |
Phys. Rev. B 78, 045114 (2008) |
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Role of backflow correlations for the nonmagnetic phase of the t-t(') Hubbard model |
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Binggeli N, Altarelli M |
Quantum-size effects in ultrathin Mg films |
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Properties of Pt-supported Co nanomagnets from relativistic density functional theory calculations |
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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) |
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Huang M, Fabris S |
CO adsorption and oxidation on ceria surfaces from DFT+U calculations |
J. Phys. Chem. C 112, 8643-8648 (2008) |
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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) |
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Chen W, Sharma M, Resta R, Galli G, Car R |
Role of dipolar correlations in the infrared spectra of water and ice |
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Gutzwiller scheme for electrons and phonons: The half-filled Hubbard-Holstein model |
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De Palo S, Orignac E, Citro R, Chiofalo ML |
Low-energy excitation spectrum of one-dimensional dipolar quantum gases |
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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 |
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AUTHORs
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TITLE
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REFERENCE
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501 |
Toffoli D, Decleva P, Gianturco FA, Lucchese RR |
Density functional theory for the photoionization dynamics of uracil |
J. Chem. Phys. 127 (2007) |
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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) |
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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 |
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AUTHORs
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TITLE
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Infrared and Raman spectra of silica polymorphs from an ab initio parametrized polarizable force field |
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A computational study of elastic properties of disordered systems with voids |
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Structure-function relationship in a variant hemoglobin: A combined computational-experimental approach |
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Persistent rhythmic oscillations induced by nicotine on neonatal rat hypoglossal motoneurons in vitro |
Eur. J. Neurosci. 24, 2543-2556 (2006) |
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Transverse dielectric matrix and shear mode dispersion in strongly coupled electronic bilayer liquids |
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Rotational spectrum of cyanoacetylene solvated with helium atoms |
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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) |
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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) |
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Yang C, Tartaglino U, Persson BNJ |
Influence of surface roughness on superhydrophobicity |
Phys. Rev. Lett. 97, 116103 (2006) |
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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) |
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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) |
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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) |
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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) |
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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 |
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AUTHORs
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REFERENCE
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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 |
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AUTHORs
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TITLE
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REFERENCE
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166 |
A. Stroppa and M. Peressi, |
Structural properties of defected ZnSe/GaAs(001) interfaces |
Comp. Mat. Sci., in press. |
165 |
M. Peressi |
Electronic properties of semiconductor heterojunctions |
invited article for: "Encyclopedia of Condensed Matter Physics", eds. Franco Bassani, Jerry Liedl, and Peter Wyder (Elsevier, in press) |
164 |
A. Baldereschi, M. Peressi, G. Cangiani, F. Favot |
ZnSe/Ge heterojunctions: structural and electronic properties |
Progress in Condensed Matter Physics, Conference Proceedings della Societa' Italiana di Fisica, vol. 84 (2003), ed. G. Mondio and L. Silipigni, ISBN 88-7438-010-0, p. 1-10 |
163 |
E. Pelucchi, S. Rubini, B. Bonanni, A. Franciosi, A. Zaoui, M. Peressi, A. Baldereschi, D. De Salvador, A. Drigo, F. Romanato |
Structural and electronic properties of wide band gap Zn(1-x)Mg(x)Se alloys |
J. Appl. Phys. 95 (8), 4184-4192 (2004) |
162 |
Kokalj A, Bonini N, Sbraccia C, de Gironcoli S, Baroni S |
Engineering the reactivity of metal catalysts: A model study of methane dehydrogenation on Rh(111) |
J. Am. Chem. Soc. 126, 16732-16733 (2004) |
161 |
Tretiakov KV, Scandolo S |
Thermal conductivity of solid argon at high pressure and high temperature: A molecular dynamics study |
J. Chem. Phys. 121, 11177-11182 (2004) |
160 |
Raugei S, Cascella M, Carloni P |
A proficient enzyme: Insights on the mechanism of orotidine monophosphate decarboxylase from computer simulations |
J. Am. Chem. Soc. 126, 15730-15737 (2004) |
159 |
Persson BNJ, Tartaglino U, Albohr O, Tosatti E |
Sealing is at the origin of rubber slipping on wet roads |
Nat. Mater. 3, 882-885 (2004) |
158 |
Gordillo MC, Brualla L, Fantoni S |
Neon adsorbed in carbon nanotube bundles |
Phys. Rev. B 70, 245420 (2004) |
157 |
Wierzbowska M, Sanchez-Portal D, Sanvito S |
Different origins of the ferromagnetic order in (Ga,Mn)As and (Ga,Mn)N |
Phys. Rev. B 70, 235209 (2004) |
156 |
Stienkemeier F, Bunermann O, Mayol R, Ancilotto F, Barranco M, Pi M |
Surface location of sodium atoms attached to He-3 nanodroplets |
Phys. Rev. B 70, 214508 (2004) |
155 |
De Grandis V, Gallo P, Rovere M |
Computer simulation of the phase diagram for a fluid confined in a fractal and disordered porous material |
Phys. Rev. E 70, 061505 (2004) |
154 |
Delin A, Tosatti E |
The electronic structure of 4d transition-metal monatomic wires |
J. Phys.-Condes. Matter 16, 8061-8074 (2004) |
153 |
Binggeli N, Altarelli M |
Strain effects and anomalous x-ray scattering in tetragonal manganites |
New J. Phys. 6 (2004) |
152 |
Resta R |
Macroscopic polarization in crystalline dielectrics |
Theochem-J. Mol. Struct. 709, 201-205 (2004) |
151 |
Donadio D, Colombo L, Benedek G |
Elastic moduli of nanostructured carbon films |
Phys. Rev. B 70, 195419 (2004) |
150 |
Martonak R, Santoro GE, Tosatti E |
Quantum annealing of the traveling-salesman problem |
Phys. Rev. E 70, 057701 (2004) |
149 |
Csanyi G, Albaret T, Payne MC, De Vita A |
"Learn on the fly": A hybrid classical and quantum-mechanical molecular dynamics simulation |
Phys. Rev. Lett. 93, 175503 (2004) |
148 |
Casula M, Attaccalite C, Sorella S |
Correlated geminal wave function for molecules: An efficient resonating valence bond approach |
J. Chem. Phys. 121, 7110-7126 (2004) |
147 |
Gebauer R, Car R |
Current in open quantum systems |
Phys. Rev. Lett. 93, 160404 (2004) |
146 |
Fronzoni G, Stener M, Reduce A, Decleva P |
Time-dependent density functional theory calculations of ligand K edge and metal L edge X-ray absorption of a series of oxomolybdenum complexes |
J. Phys. Chem. A 108, 8467-8477 (2004) |
145 |
Dal Peraro M, Llarrull LI, Rothlisberger U, Vila AJ, Carloni P |
Water-assisted reaction mechanism of monozinc beta-lactamases |
J. Am. Chem. Soc. 126, 12661-12668 (2004) |
144 |
Ceresoli D, Tosatti E, Scandolo S, Santoro G, Serra S |
Trapping of excitons at chemical defects in polyethylene |
J. Chem. Phys. 121, 6478-6484 (2004) |
143 |
Ancilotto F, Calbi MM, Gatica SM, Cole MW |
Bose-Einstein condensation of helium and hydrogen inside bundles of carbon nanotubes |
Phys. Rev. B 70, 165422 (2004) |
142 |
Zoppi L, Peressi M, Tosolini M |
Structural properties of free-standing(In,Ga)(As,N) alloys |
IEE Proc.-Optoelectron. 151, 263-266 (2004) |
141 |
Pederiva F, Sarsa A, Schmidt KE, Fantoni S |
Auxiliary field diffusion Monte Carlo calculation of ground state properties of neutron drops |
Nucl. Phys. A 742, 255-268 (2004) |
140 |
Stella L, Santoro GE, Fabrizio M, Tosatti E |
Theory of phonon dissipation in the conduction of stressed Au nanowires |
Surf. Sci. 566, 430-435 (2004) |
139 |
Delin A, Tosatti E |
Emerging magnetism in platinum nanowires |
Surf. Sci. 566, 262-267 (2004) |
138 |
Kokalj A, Bonini N, Dal Corso A, de Gironcoli S, Baroni S |
On-surface and subsurface adsorption of oxygen on stepped Ag(210) and Ag(410) surfaces |
Surf. Sci. 566, 1107-1111 (2004) |
137 |
Kokalj A, Dal Corso A, de Gironcoli S, Baroni S |
Adsorption of ethylene on stepped Ag(n10) surfaces |
Surf. Sci. 566, 1018-1023 (2004) |
136 |
Costanzo F, Sbraccia C, Silvestrelli PL, Ancilotto F |
Proton-transfer reaction of toluene on Si(100) surface |
Surf. Sci. 566, 971-976 (2004) |
135 |
Zykova-Timan T, Tartaglino U, Ceresoli D, Sekkal-Zaoui W, Tosatti E |
NaCl nanodroplet on NaCl(100) at the melting point |
Surf. Sci. 566, 794-798 (2004) |
134 |
Tosatti E, Fabrizio M, Tobik J, Santoro GE |
Strong correlations in electron doped phthalocyanine conductors near half filling |
Phys. Rev. Lett. 93, 117002 (2004) |
133 |
Pi M, Ancilotto F, Lipparini E, Mayol R |
Magneto-optics of three-dimensional quantum dots: a real time, time-dependent local spin-density approach |
Physica E 24, 297-307 (2004) |
132 |
Gebauer R, Car R |
Kinetic theory of quantum transport at the nanoscale |
Phys. Rev. B 70, 125324 (2004) |
131 |
Emperador A, Lipparini E, Pederiva F |
Role of spin-orbit interaction in the chemical potential of quantum dots in a magnetic field |
Phys. Rev. B 70, 125302 (2004) |
130 |
Vesselli E, Baraldi A, Bondino F, Comelli G, Peressi M, Rosei R |
Coverage-dependent hydrogen adsorption site determination on Rh(100) by high-resolution core-level spectroscopy |
Phys. Rev. B 70, 115404 (2004) |
129 |
Gatica SM, Ancilotto F, Cole MW |
Anomalous low temperature specific heat of He-3 inside nanotube bundles |
J. Low Temp. Phys. 136, 179-189 (2004) |
128 |
Binggeli N, Altarelli M |
Orbital ordering, Jahn-Teller distortion, and resonant x-ray scattering in KCuF3 |
Phys. Rev. B 70, 085117 (2004) |
127 |
Fantoni S, Guardiola R, Navarro J |
Excitation spectra of a He-3 impurity on He-4 clusters |
Phys. Rev. A 70, 023206 (2004) |
126 |
Piana S, Bucher D, Carloni P, Rothlisberger U |
Reaction mechanism of HIV-1 protease by hybrid carparrinello/classical MD simulations |
J. Phys. Chem. B 108, 11139-11149 (2004) |
125 |
Capone M, Fabrizio M, Castellani C, Tosatti E |
Strongly correlated superconductivity and pseudogap phase near a multiband Mott insulator |
Phys. Rev. Lett. 93, 047001 (2004) |
124 |
Wierzbowska M, Luders M, Tosatti E |
Multiplet structures of charged fullerenes |
J. Phys. B-At. Mol. Opt. Phys. 37, 2685-2698 (2004) |
123 |
Brualla L, Sakkos K, Boronat J, Casulleras J |
Higher order and infinite Trotter-number extrapolations in path integral Monte Carlo |
J. Chem. Phys. 121, 636-643 (2004) |
122 |
Pantano S, Tyagi M, Giacca M, Carloni P |
Molecular dynamics simulations on HIV-1 Tat |
Eur. Biophys. J. Biophys. Lett. 33, 344-351 (2004) |
121 |
Yoon YG, Car R, Srolovitz DJ, Scandolo S |
Thermal conductivity of crystalline quartz from classical simulations |
Phys. Rev. B 70, 012302 (2004) |
120 |
Smogunov A, Dal Corso A, Tosatti E |
Ballistic conductance of magnetic Co and Ni nanowires with ultrasoft pseudopotentials |
Phys. Rev. B 70, 045417 (2004) |
119 |
Austing DG, Tarucha S, Tamura H, Muraki K, Ancilotto F, Barranco M, Emperador A, Mayol R, Pi M |
Integer filling factor phases and isospin in vertical diatomic artificial molecules |
Phys. Rev. B 70, 045324 (2004) |
118 |
Turchini S, Zema N, Contini G, Alberti G, Alagia M, Stranges S, Fronzoni G, Stener M, Decleva P, Prosperi T |
Circular dichroism in photoelectron spectroscopy of free chiral molecules: Experiment and theory on methyl-oxirane |
Phys. Rev. A 70, 014502 (2004) |
117 |
Pascual JI, Barth JV, Ceballos G, Trimarchi G, De Vita A, Kern K, Rust HP |
Mesoscopic chiral reshaping of the Ag(110) surface induced by the organic molecule PVBA |
J. Chem. Phys. 120, 11367-11370 (2004) |
116 |
Boero M, Oshiyama A, Silvestrelli PL |
E ' centers in silicon dioxide: First-principles molecular dynamics studies |
Mod. Phys. Lett. B 18, 707-724 (2004) |
115 |
Fantoni R, Pastore G |
Computer simulation study of the closure relations in hard sphere fluids |
J. Chem. Phys. 120, 10681-10690 (2004) |
114 |
Musiani F, Carloni P, Ciurli S |
The asn 38-cys 84 H-bond in plastocyanin |
J. Phys. Chem. B 108, 7495-7499 (2004) |
113 |
Tobik J, Dal Corso A |
Electric fields with ultrasoft pseudo-potentials: Applications to benzene and anthracene |
J. Chem. Phys. 120, 9934-9941 (2004) |
112 |
Gallo P, Attili A, Rovere M |
Slow dynamics of a confined supercooled binary mixture in comparison with the bulk phase |
Philos. Mag. 84, 1397-1404 (2004) |
111 |
Vidossich P, Cascella M, Carloni P |
Dynamics and energetics of water permeation through the aquaporin channel |
Proteins 55, 924-931 (2004) |
110 |
Persson BNJ, Tartaglino U, Tosatti E, Ueba H |
Electronic friction and liquid-flow-induced voltage in nanotubes |
Phys. Rev. B 69, 235410 (2004) |
109 |
Arrachea L, Capriotti L, Sorella S |
From the triangular to the kagome lattice: Following the footprints of the ordered state |
Phys. Rev. B 69, 224414 (2004) |
108 |
Romero AH, Sbraccia C, Silvestrelli PL |
Adsorption of 3-pyrroline on Si(100) from first principles |
J. Chem. Phys. 120, 9745-9751 (2004) |
107 |
Sbraccia C, Pignedoli CA, Catellani A, Di Felice R, Silvestrelli PL, Toigo F, Ancilotto F, Bertoni CM |
Chernisorption sites and reaction pathways for acetylene on Si(111)-(7x7) |
Surf. Sci. 557, 80-90 (2004) |
106 |
Cazzato P, Paolini S, Moroni S, Baroni S |
Rotational dynamics of CO solvated in small He clusters: A quantum Monte Carlo study |
J. Chem. Phys. 120, 9071-9076 (2004) |
105 |
Rocchia W, Zoppi L, Colombo L |
Combined atomistic and continuum methods to map electric properties of nanostructured carbon films |
Comput. Mater. Sci. 30, 150-154 (2004) |
104 |
Bonini N, Kokalj A, Dal Corso A, de Gironcoli S, Baroni S |
Structure and dynamics of oxygen adsorbed on Ag(100) vicinal surfaces |
Phys. Rev. B 69, 195401 (2004) |
103 |
Capriotti L, Becca F |
Ground state of coupled spin-half ladders |
J. Magn. Magn. Mater. 272, 261-262 (2004) |
102 |
Piseri P, Barborini E, Marino M, Milani P, Lenardi C, Zoppi L, Colombo L |
Hydrogen uptake in cluster-assembled carbon thin films: Experiment and computer simulation |
J. Phys. Chem. B 108, 5157-5160 (2004) |
101 |
Yunoki S, Sorella S |
Resonating valence bond wave function for the two-dimensional fractional spin liquid |
Phys. Rev. Lett. 92, 157003 (2004) |
100 |
Vladimirova M, Trimarchi G, Baldereschi A, Weckesser J, Kern K, Barth JV, De Vita A |
Substrate-induced supramolecular ordering of functional molecules: theoretical modelling and STM investigation of the PEBA/Ag(111) system |
Acta Mater. 52, 1589-1595 (2004) |
99 |
Seibold G, Becca F, Rubin P, Lorenzana J |
Time-dependent Gutzwiller theory of magnetic excitations in the Hubbard model |
Phys. Rev. B 69, 155113 (2004) |
98 |
Magistrato A, Carloni P |
Nitrogen fixation by a biologically-inspired catalyst: An ab initio and hybrid qm/mm molecular dynamics study. |
Abstr. Pap. Am. Chem. Soc. 227 (2004) |
97 |
Spiegel K, Carloni P |
Cisplatin binding to DNA oligomers from hybrid car-parrinello/molecular dynamics simulations. |
Abstr. Pap. Am. Chem. Soc. 227 (2004) |
96 |
Magistrato A, Maurer P, Fassler TF, Rothlisherger U |
First-principles simulations of C-S bond cleavage in rhenium thioether complexes |
J. Phys. Chem. A 108, 2008-2013 (2004) |
95 |
Umemoto K, Wentzcovitch RM, Baroni S, de Gironcoli S |
Anomalous pressure-induced transition(s) in ice XI |
Phys. Rev. Lett. 92, 105502 (2004) |
94 |
Silvestrelli PL |
Adsorption of ethanol on Si(100) from first principles calculations |
Surf. Sci. 552, 17-26 (2004) |
93 |
Fronzoni G, Stener M, Decleva P |
Valence and core photolonization dynamics of acetylene by TD-DFT continuum approach |
Chem. Phys. 298, 141-153 (2004) |
92 |
Piscanec S, Ciacchi LC, Vesselli E, Comelli G, Sbaizero O, Meriani S, De Vita A |
Bioactivity of TiN-coated titanium implants |
Acta Mater. 52, 1237-1245 (2004) |
91 |
Tretiakov KV, Scandolo S |
Thermal conductivity of solid argon from molecular dynamics simulations |
J. Chem. Phys. 120, 3765-3769 (2004) |
90 |
Dal Peraro M, Vila AJ, Carloni P |
Substrate binding to mononuclear metallo-beta-lactamase from Bacillus cereus |
Proteins 54, 412-423 (2004) |
89 |
Stener M, Fronzoni G, Di Tommaso D, Decleva P |
Density functional study on the circular dichroism of photoelectron angular distribution from chiral derivatives of oxirane |
J. Chem. Phys. 120, 3284-3296 (2004) |
88 |
Delin A, Tosatti E, Weht R |
Magnetism in atomic-size palladium contacts and nanowires |
Phys. Rev. Lett. 92, 057201 (2004) |
87 |
Spiegel K, Rothlisberger U, Carloni P |
Cisplatin binding to DNA oligomers from hybrid Car-Parrinello/molecular dynamics simulations |
J PHYS CHEM B 108 (8): 2699-2707 FEB 26 2004 |
86 |
Tosolini M, Colombo L, Peressi M |
Atomic-scale model of c-Si/a-Si : H interfaces |
Phys. Rev. B 69, 075301 (2004) |
85 |
Wentzcovitch RM, Karki BB, Cococcioni M, de Gironcoli S |
Thermoelastic properties of MgSiO3-perovskite: Insights on the nature of the Earth's lower mantle |
Phys. Rev. Lett. 92, 018501 (2004) |
84 |
Cascella M, Raugei S, Carloni P |
Formamide hydrolysis investigated by multiple-steering ab initio molecular dynamics |
J. Phys. Chem. B 108, 369-375 (2004) |
83 |
Sgiarovello C, Binggeli N, Baldereschi A |
Surface morphology and ionization potentials of polar semiconductors: The case of GaAs |
Phys. Rev. B 69, 035320 (2004) |
82 |
Operetto F, Pederiva F |
Variational Monte Carlo study of the ground-state properties and vacancy formation energy of solid para-H-2 using a shadow wave function |
Phys. Rev. B 69, 024203 (2004) |
81 |
Schintke S, Stengel M, Ciacchi LC, Schneider WD, Svetina M, Barth JV, Sbaizero O, Roitti S, Meriani S, De Vita A |
Modeling nucleation and insulating properties of oxide surfaces and ultra-thin films |
KEY ENG MAT 264-268, 485-488 (2004) |
80 |
Ancilotto F, Calbi MM, Cole MW, Gatica SM, Hernandez ES |
Intriguing examples of inhomogeneous broadening |
Isr. J. Chem. 44, 229-234 (2004) |
2003 | top |
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AUTHORs
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TITLE
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REFERENCE
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79 |
Picaud F, Pouthier V, Girardet C, Tosatti E |
Theoretical study of conductance in stretched monatomic nanowires |
Surf. Sci. 547, 249-256 (2003) |
78 |
Sorella S, Capriotti L, Becca F, Parola A |
Chiral spin liquid wave function and the Lieb-Schultz-Mattis theorem |
Phys. Rev. Lett. 91, 257005 (2003) |
77 |
Bondino F, Comelli G, Baraldi A, Vesselli E, Rosei R, Goldoni A, Lizzit S, Bungaro C, de Gironcoli S, Baroni S |
NO adsorption on Rh(100). I. Structural characterization of the adlayers |
J. Chem. Phys. 119, 12525-12533 (2003) |
76 |
Debernardi A, Peressi M, Baldereschi A |
Magnetic phase transition in strained MnAs compound |
Mater. Sci. Eng. C-Biomimetic Supramol. Syst. 23, 1059-1062 (2003) |
75 |
Debernardi A, Peressi M, Baldereschi A |
Structural and electronic properties of NiMnSb Heusler compound and its interface with GaAs |
Mater. Sci. Eng. C-Biomimetic Supramol. Syst. 23, 743-746 (2003) |
74 |
Fabrizio M, Ho AF, De Leo L, Santoro GE |
Nontrivial fixed point in a twofold orbitally degenerate Anderson impurity model |
Phys. Rev. Lett. 91, 246402 (2003) |
73 |
Ferrero M, Becca F, Mila F |
Freezing and large time scales induced by geometrical frustration |
Phys. Rev. B 68, 214431 (2003) |
72 |
Silvestrelli PL, Pulci O, Palummo M, Del Sole R, Ancilotto F |
First-principles study of acetylene adsorption on Si(100): The end-bridge structure |
Phys. Rev. B 68, 235306 (2003) |
71 |
Gallo P, Pellarin R, Rovere M |
Slow dynamics of a confined supercooled binary mixture. II. Q space analysis |
Phys. Rev. E 68, 061209 (2003) |
70 |
Gallo P, Rovere M |
Anomalous dynamics of confined water at low hydration |
J. Phys.-Condes. Matter 15, 7625-7633 (2003) |
69 |
Lussetti E, Pastore G, Smargiassi E |
A fully polarizable and dissociable potential for water |
Chem. Phys. Lett. 381, 287-291 (2003) |
68 |
Boero M, Oshiyama A, Silvestrelli PL |
E-' centers in alpha quartz in the absence of oxygen vacancies: A first-principles molecular-dynamics study |
Phys. Rev. Lett. 91, 206401 (2003) |
67 |
Tangney P, Scandolo S |
A many-body interatomic potential for ionic systems: Application to MgO |
J. Chem. Phys. 119, 9673-9685 (2003) |
66 |
Manini N, Gattari P, Tosatti E |
Jahn-Teller spectral fingerprint in molecular photoemission: C-60 |
Phys. Rev. Lett. 91, 196402 (2003) |
65 |
Sulpizi M, Carloni P, Hutter J, Rothlisberger U |
A hybrid TDDFT/MM investigation of the optical properties of aminocoumarins in water and acetonitrile solution |
Phys. Chem. Chem. Phys. 5, 4798-4805 (2003) |
64 |
Costa V, Nistri A, Cavalli A, Carloni P |
A structural model of agonist binding to the alpha 3 beta 4 neuronal nicotinic receptor |
Br. J. Pharmacol. 140, 921-931 (2003) |
63 |
Pasquarello A, Resta R |
Dynamical monopoles and dipoles in a condensed molecular system: The case of liquid water |
Phys. Rev. B 68, 174302 (2003) |
62 |
Weber C, Capriotti L, Misguich G, Becca F, Elhajal M, Mila F |
Ising transition driven by frustration in a 2D classical model with continuous symmetry |
Phys. Rev. Lett. 91, 177202 (2003) |
61 |
Eiguren A, de Gironcoli S, Chulkov EV, Echenique PM, Tosatti E |
Electron-phonon interaction at the Be(0001) surface |
Phys. Rev. Lett. 91, 166803 (2003) |
60 |
Stengel M, Vita AD, Baldereschi A |
Adatom-vacancy mechanisms for the C-60/Al(111)-(6x6) reconstruction |
Phys. Rev. Lett. 91, 166101 (2003) |
59 |
Casula M, Sorella S |
Geminal wave functions with Jastrow correlation: A first application to atoms |
J. Chem. Phys. 119, 6500-6511 (2003) |
58 |
Delin A, Tosatti E |
Magnetic phenomena in 5d transition metal nanowires |
Phys. Rev. B 68, 144434 (2003) |
57 |
Kokalj A |
Computer graphics and graphical user interfaces as tools in simulations of matter at the atomic scale |
Comput. Mater. Sci. 28, 155-168 (2003) |
56 |
Costanzo F, Sbraccia C, Silvestrelli PL, Ancilotto F |
Theoretical study of toluene chemisorption on Si(100) |
J. Phys. Chem. B 107, 10209-10215 (2003) |
55 |
Emperador A, Pederiva F, Lipparini E |
Spin- and localization-induced fractional Aharonov-Bohm effect |
Phys. Rev. B 68, 115312 (2003) |
54 |
Luders M, Manini N, Gattari P, Tosatti E |
Hund's rule magnetism in C-60 ions? |
Eur. Phys. J. B 35, 57-68 (2003) |
53 |
Rovere M, Gallo P |
Effects of confinement on static and dynamical properties of water |
Eur. Phys. J. E 12, 77-81 (2003) |
52 |
Punta M, Cavalli A, Torre V, Carloni P |
Molecular Modeling studies on CNG channel from bovine retinal rod: A structural model of the cyclic nucleotide-binding domain |
Proteins 52, 332-338 (2003) |
51 |
Berthod C, Binggeli N, Baldereschi A |
Schottky barrier heights at polar metal/semiconductor interfaces |
Phys. Rev. B 68, 085323 (2003) |
50 |
Brualla L, Gordillo MC |
Liquid-gas transition of neon in quasi-one-dimensional environments |
Phys. Rev. B 68, 075423 (2003) |
49 |
Becca F, Mila F, Poilblanc D |
Tetramerization of a frustrated spin-1/2 chain |
Phys. Rev. Lett. 91, 067202 (2003) |
48 |
Sarsa A, Fantoni S, Schmidt KE, Pederiva F |
Neutron matter at zero temperature with an auxiliary field diffusion Monte Carlo method |
Phys. Rev. C 68, 024308 (2003) |
47 |
Ciacchi LC, Mertig M, Seidel R, Pompe W, De Vita A |
Nucleation of platinum clusters on biopolymers: a first principles study of the molecular mechanisms |
Nanotechnology 14, 840-848 (2003) |
46 |
Resta R |
Comment on "Locality and topology in the molecular Aharonov-Bohm effect" |
Phys. Rev. Lett. 91, 048901 (2003) |
45 |
Gervasio FL, Schettino V, Mangani S, Krack M, Carloni P, Parrinello M |
Influence of outer-shell metal ligands on the structural and electronic properties of horse liver alcohol dehydrogenase zinc active site |
J. Phys. Chem. B 107, 6886-6892 (2003) |
44 |
Dal Peraro M, Vila AJ, Carloni P |
Protonation state of Asp120 in the binuclear active site of the metallo-beta-lactamase from Bacteroides fragilis |
Inorg. Chem. 42, 4245-4247 (2003) |
43 |
Romero AH, Sbraccia C, Silvestrelli PL, Ancilotto F |
Adsorption of methylchloride on Si(100) from first principles |
J. Chem. Phys. 119, 1085-1092 (2003) |
42 |
Miyahara S, Becca F, Mila F |
Theory of spin-density profile and lattice distortion in the magnetization plateaus of SrCu2(BO3)(2) |
Phys. Rev. B 68, 024401 (2003) |
41 |
Resta R |
Ab initio simulation of the properties of ferroelectric materials |
Model. Simul. Mater. Sci. Eng. 11, R69-R96 (2003) |
40 |
Manini N, Tosatti E |
Comment on "Experimental evidence of a dynamic Jahn-Teller effect in C-60(+)" |
Phys. Rev. Lett. 90, 249601 (2003) |
39 |
Picaud F, Smogunov A, Dal Corso A, Tosatti E |
Complex band structures and decay length in polyethylene chains |
J. Phys.-Condes. Matter 15, 3731-3740 (2003) |
38 |
Tartaglino U, Tosatti E |
Strain effects at solid surfaces near the melting point |
Surf. Sci. 532, 623-627 (2003) |
37 |
Kokalj A, Dal Corso A, de Gironcoli S, Baroni S |
Co-adsorption of ethylene and oxygen on the Ag(001) surface |
Surf. Sci. 532, 191-197 (2003) |
36 |
Zong FH, Ceperley DM, Moroni S, Fantoni S |
The polarization energy of normal liquid He-3 |
Mol. Phys. 101, 1705-1711 (2003) |
35 |
Capriotti L, Becca F, Parola A, Sorella S |
Suppression of dimer correlations in the two-dimensional J(1)-J(2) Heisenberg model: An exact diagonalization study |
Phys. Rev. B 67, 212402 (2003) |
34 |
Stefano Cozzini and Moshe Bar |
Benchmarking I/O solutions for clusters |
paper presented at ClusterWorld expo/conference (San Jose, California, USA |
33 |
Brualla L, Fantoni S, Sarsa A, Schmidt KE, Vitiello SA |
Spin-orbit induced backflow in neutron matter with auxiliary field diffusion Monte Carlo method |
Phys. Rev. C 67, 065806 (2003) |
32 |
Schmidt KE, Fantoni S, Sarsa A |
Constrained path calculations of the He-4 and O-16 nuclei |
Eur. Phys. J. A 17, 469-473 (2003) |
31 |
Plekhanov E, Sorella S, Fabrizio M |
Increasing d-wave superconductivity by on-site repulsion |
Phys. Rev. Lett. 90, 187004 (2003) |
30 |
Capriotti L, Becca F, Sorella S, Parola A |
Ground state of a Heisenberg chain with next-nearest-neighbor bond alternation |
Phys. Rev. B 67, 172404 (2003) |
29 |
Loffreda D, Dal Corso A, Baroni S, Savio L, Vattuone L, Rocca M |
Oxygen vibrations in O-Ag(001) |
Surf. Sci. 530, 26-36 (2003) |
28 |
Moroni S, Sarsa A, Fantoni S, Schmidt KE, Baroni S |
Structure, rotational dynamics, and superfluidity of small OCS-doped He clusters |
Phys. Rev. Lett. 90, 143401 (2003) |
27 |
Gallo P, Pellarin R, Rovere M |
Slow dynamics of a confined supercooled binary mixture: Direct space analysis |
Phys. Rev. E 67, 041202 (2003) |
26 |
Settanni G, Cattaneo A, Carloni P |
Molecular dynamics simulations of the NGF-TrkA domain 5 complex and comparison with biological data |
Biophys. J. 84, 2282-2292 (2003) |
25 |
Scandolo S |
Liquid-liquid phase transition in compressed hydrogen from first-principles simulations |
Proc. Natl. Acad. Sci. U. S. A. 100, 3051-3053 (2003) |
24 |
Spiegel K, Carloni P |
Electrostatic role of phosphate 2485 in the large ribosomal unit from H-marismortui |
J. Phys. Chem. B 107, 2091-2097 (2003) |
23 |
Cococcioni M, Dal Corso A, de Gironcoli S |
Structural, electronic, and magnetic properties of Fe2SiO4 fayalite: Comparison of LDA and GGA results |
Phys. Rev. B 67, 094106 (2003) |
22 |
Debernardi A, Peressi M, Baldereschi A |
Electronic properties of Mn compounds under strain |
Comput. Mater. Sci. 27, 175-180 (2003) |
21 |
Ciacchi LC, Pompe W, De Vita A |
Growth of platinum clusters via addition of Pt(II) complexes: A first principles investigation |
J. Phys. Chem. B 107, 1755-1764 (2003) |
20 |
Giorgetti A, Carloni P |
Molecular modeling of ion channels: structural predictions |
Curr. Opin. Chem. Biol. 7, 150-156 (2003) |
19 |
Costa V, Carloni P |
Calcium, binding to the transmembrane domain of the sarcoplasmic reticulum Ca2+-ATPase: Insights from molecular modeling |
Proteins 50, 104-113 (2003) |
18 |
Senatore G, De Palo S |
Correlation effects in low dimensional electron systems: the electron-hole bilayer |
Contrib. Plasma Phys. 43, 363-368 (2003) |
17 |
Luders M, Manini N |
Jahn-Teller distortions and excitation energies in C-60(n)+ |
ADVAN QUANTUM CHEM 44, 289-304 (2003) |
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AUTHORs
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REFERENCE
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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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last modified: 28.09.2010
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