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[ 2008 | 2007 | 2006 | 2005 | 2004 | 2003 | 2002 ]   

2008top 
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AUTHORs
TITLE
REFERENCE
510 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)
509 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)
508 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)
507 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)
506 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. 1, 036103 (2008)
505 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)
504 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)
503 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)
502 Seibold G, Becca F, Lorenzana J Theory of antibound states in partially filled narrow band systems Phys. Rev. Lett. 1, 016405 (2008)
501 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)
500 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)
499 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)
498 Spanu L, Lugas M, Becca F, Sorella S Magnetism and superconductivity in the t-t '-J model Phys. Rev. B 77, 024510 (2008)
497 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)

2007top 
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AUTHORs
TITLE
REFERENCE
496 Toffoli D, Decleva P, Gianturco FA, Lucchese RR Density functional theory for the photoionization dynamics of uracil J. Chem. Phys. 127 (2007)
495 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)
494 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)
493 Tobik J, Tosatti E Structure, vibrations and Raman modes in electron doped metal phthalocyanines J. Phys. Chem. A 111, 12570-12576 (2007)
492 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)
491 Skrbic T, Moroni S, Baroni S Unraveling excited states of doped helium clusters J. Phys. Chem. A 111, 12749-12753 (2007)
490 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)
489 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)
488 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)
487 Ponomareva I, Bellaiche L, Resta R Relation between dielectric responses and polarization fluctuations in ferroelectric nanostructures Phys. Rev. B 76, 235403 (2007)
486 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)
485 Gallo P, Rovere M Structural properties and liquid spinodal of water confined in a hydrophobic environment Phys. Rev. E 76, 061202 (2007)
484 Ponomareva I, Bellaiche L, Resta R Dielectric anomalies in ferroelectric nanostructures Phys. Rev. Lett. 99, 227601 (2007)
483 Liang Y, Miranda CR, Scandolo S Tuning oxygen packing in silica by nonhydrostatic pressure Phys. Rev. Lett. 99, 215504 (2007)
482 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)
481 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)
480 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)
479 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)
478 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)
477 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)
476 Ferrero M, De Leo L, Lecheminant P, Fabrizio M Strong correlations in a nutshell J. Phys.-Condes. Matter 19 (2007)
475 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)
474 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)
473 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)
472 Walker B, Gebauer R Ultrasoft pseudopotentials in time-dependent density-functional theory J. Chem. Phys. 127 (2007)
471 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)
470 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)
469 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)
468 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)
467 Ghaderi N, Hashemifar SJ, Akbarzadeha H, Peressi M First principle study of Co2MnSi/GaAs(001) heterostructures J. Appl. Phys. 102 (2007)
466 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)
465 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)
464 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)
463 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)
462 Manini N, Vanossi A, Santoro GE, Tosatti E Dynamic hysteresis of a confined lubricant under shear Phys. Rev. E 76, 046603 (2007)
461 Coslovich D, Pastore G Understanding fragility in supercooled Lennard-Jones mixtures. II. Potential energy surface J. Chem. Phys. 127 (2007)
460 Coslovich D, Pastore G Understanding fragility in supercooled Lennard-Jones mixtures. I. Locally preferred structures J. Chem. Phys. 127 (2007)
459 Zhang XH, Tartaglino U, Santoro GE, Tosatti E Velocity plateaus and jumps in carbon nanotube sliding Surf. Sci. 601, 3693-3696 (2007)
458 Cesaratto M, Manini N, Vanossi A, Tosatti E, Santoro GE Kink plateau dynamics in finite-size lubricant chains Surf. Sci. 601, 3682-3686 (2007)
457 Vanossi A, Santoro GE, Manini N, Cesaratto M, Tosatti E Hysteresis from dynamically pinned sliding states Surf. Sci. 601, 3670-3675 (2007)
456 Sega M, Faccioli P, Pederiva F, Garberoglio G, Orland H Quantitative protein dynamics from dominant folding pathways Phys. Rev. Lett. 99, 118102 (2007)
455 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)
454 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)
453 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)
452 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)
451 Santoro GE, Tosatti E Computing: Quantum to classical and back Nat. Phys. 3, 593-594 (2007)
450 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)
449 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)
448 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)
447 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)
446 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)
445 Skrbic T, Moroni S, Baroni S Computational spectroscopy of carbon monoxide isotopomers in helium Clusters J. Phys. Chem. A 111, 7640-7645 (2007)
444 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)
443 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)
442 Capello M, Becca F, Fabrizio M, Sorella S Superfluid to Mott-insulator transition in Bose-Hubbard models Phys. Rev. Lett. 99, 056402 (2007)
441 Manini N, Cesaratto M, Santoro GE, Tosatti E, Vanossi A Solitons and exact velocity quantization of incommensurate sliders J. Phys.-Condes. Matter 19 (2007)
440 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)
439 Becca F, Capriotti L, Parola A, Sorella S Exotic gapless spectrum induced by frustration in quantum antiferromagnets Phys. Rev. B 76, 060401 (2007)
438 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)
437 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)
436 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)
435 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)
434 Carnevale V, Pontiggia F, Micheletti C Structural and dynamical alignment of enzymes with partial structural similarity J. Phys.-Condes. Matter 19 (2007)
433 Tobik J, Tosatti E Jahn-Teller effect in the magnesium phthalocyanine anion J. Mol. Struct. 838, 112-115 (2007)
432 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)
431 Sorella S, Casula M, Roccaca D Weak binding between two aromatic rings: Feeling the van der Waals attraction by quantum Monte Carlo methods J. Chem. Phys. 127 (2007)
430 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)
429 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)
428 Ceresoli D, Resta R Orbital magnetization and Chern number in a supercell framework: Single k-point formula Phys. Rev. B 76, 012405 (2007)
427 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)
426 Magistrato A Azole-bridged diplatinum anticancer drugs: Escaping repair mechanism and avoiding cross-resistance by modulating DNA-flexibility Drug Future 32, 36-36 (2007)
425 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)
424 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)
423 Sharma M, Resta R, Car R Dipolar correlations and the dielectric permittivity of water Phys. Rev. Lett. 98, 247401 (2007)
422 Heidarian D, Sorella S Finite Drude weight for one-dimensional low-temperature conductors Phys. Rev. B 75, 241104 (2007)
421 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)
420 De Grandis V, Gallo P, Rovere A The phase diagram of confined fluids J. Mol. Liq. 134, 90-93 (2007)
419 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)
418 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)
417 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)
416 Bissola S, Lante V, Parola A, Becca F Magnetoelastic effects and magnetization plateaus in two-dimensional systems Phys. Rev. B 75, 184444 (2007)
415 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)
414 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)
413 Umari P, Pasquarello A Hyper-Raman spectrum of vitreous silica from first principles Phys. Rev. Lett. 98, 176402 (2007)
412 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)
411 Ceresoli D, Marchetti R, Tosatti E Electron-corrected Lorentz forces in solids and molecules in a magnetic field Phys. Rev. B 75, 161101 (2007)
410 Dal Peraro M, Ruggerone P, Raugei S, Gervasi FL, Carloni P Investigating biological systems using first principles Car-Parrinello molecular dynamics simulations Curr. Opin. Struct. Biol. 17, 149-156 (2007)
409 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)
408 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)
407 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)
406 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)
405 Gandolfi S, Pederiva F, Fantoni S, Schmidt KE Quantum Monte Carlo calculations of symmetric nuclear matter Phys. Rev. Lett. 98, 102503 (2007)
404 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)
403 Bogana MP, Colombo L Atomic scale simulations of vapor cooled carbon clusters Appl. Phys. A-Mater. Sci. Process. 86, 275-281 (2007)
402 Khafizov K, Anselmi C, Menini A, Carloni P Ligand specificity of odorant receptors J. Mol. Model. 13, 401-409 (2007)
401 Zykova-Timan T, Ceresoli D, Tosatti E Peak effect versus skating in high-temperature nanofriction Nat. Mater. 6, 230-234 (2007)
400 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)
399 Stella L, Santoro GE Quantum annealing of an ising spin-glass by Green's function Monte Carlo Phys. Rev. E 75, 036703 (2007)
398 Profeta G, Tosatti E Triangular Mott-Hubbard insulator phases of Sn/Si(111) and Sn/Ge(111) surfaces Phys. Rev. Lett. 98, 086401 (2007)
397 Operetto F, Pederiva F Diffusion Monte Carlo study of the equation of state of solid ortho-D-2 J. Chem. Phys. 126 (2007)
396 Berrera M, Pantano S, Carloni P Catabolite activator protein in aqueous solution: A molecular simulation study J. Phys. Chem. B 111, 1496-1501 (2007)
395 Lucignano P, Stefanski P, Tagliacozzo A, Bulka BR Quantum transport across multilevel quantum dot Curr. Appl. Phys. 7, 198-204 (2007)
394 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)
393 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)
392 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)
391 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)
390 Montoya JA, Hernandez AD, Sanloup C, Gregoryanz E, Scandolo S OsN2: Crystal structure and electronic properties Appl. Phys. Lett. 90 (2007)
389 Anselmi C, Carloni P, Torre V Origin of functional diversity among tetrameric voltage-gated channels Proteins 66, 136-146 (2007)
388 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)
387 Stroppa A, Peressi M Competing magnetic phases of Mn5Ge3 compound Phys. Status Solidi A-Appl. Mat. 204, 44-52 (2007)
386 Ruggerone P, Carloni P, Magistrato A, Vargiu AV Understanding anticancer Drug-DNA interactions via molecular dynamics simulations Biophys. J. , 566A-566A (2007)
385 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)
384 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)
383 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)
382 Resta R, Vanderbilt D Theory of polarization: A modern approach TOP APPL PHYS 105, 31-68 (2007)
381 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)
380 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)

2006top 
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AUTHORs
TITLE
REFERENCE
379 Cascella M, Magistrato A, Tavernelli I, Carloni P, Rothlisberger U Role of protein frame and solvent for the redox properties of azurin from Pseudomonas aeruginosa Proc. Natl. Acad. Sci. U. S. A. 103, 19641-19646 (2006)
378 Yang C, Tartaglino U, Persson BNJ How do liquids confined at the nanoscale influence adhesion? J. Phys.-Condes. Matter 18, 11521-11530 (2006)
377 Paolini S, Moroni S Free rotation of dopants in superfluid helium clusters Int. J. Mod. Phys. B 20, 5132-5141 (2006)
376 Navarro J, Fantoni S, Guardiola R, Zuker A Stability and spectra of small He-3-He-4 clusters Int. J. Mod. Phys. B 20, 5071-5080 (2006)
375 Ruben M, Payer D, Landa A, Comisso A, Gattinoni C, Lin N, Collin JP, Sauvage JP, De Vita A, Kern K 2D supramolecular assemblies of benzene-1,3,5-triyl-tribenzoic acid: Temperature-induced phase transformations and hierarchical organization with macrocyclic molecules J. Am. Chem. Soc. 128, 15644-15651 (2006)
374 Vargiu AV, Ruggerone P, Magistrato A, Carloni P Anthramycin-DNA binding explored by molecular simulations J. Phys. Chem. B 110, 24687-24695 (2006)
373 Bucher D, Raugei S, Guidoni L, Dal Peraro M, Rothlisberger U, Carloni P, Klein ML Polarization effects and charge transfer in the KcsA potassium channel Biophys. Chem. 124, 292-301 (2006)
372 Bonini N, Kokalj A, Dal Corso A, de Gironcoli S, Baroni S Structure and dynamics of the missing-row reconstruction on O/Cu(001) and O/Ag(001) Surf. Sci. 600, 5074-5079 (2006)
371 Silvestrelli PL, Gleria M, Milani R, Boscoletto AB Surface functionalization with phosphazene substrates. Part II. Theoretical and experimental investigations of the interactions of hexachlorocyclophosphazene with hydroxylated silicon-based surfaces J. Inorg. Organomet. Polym. Mater. 16, 327-341 (2006)
370 Liang YF, Miranda CR, Scandolo S Infrared and Raman spectra of silica polymorphs from an ab initio parametrized polarizable force field J. Chem. Phys. 125 (2006)
369 Miranda CR, Tretiakov KV, Scandolo S A computational study of elastic properties of disordered systems with voids J. Non-Cryst. Solids 352, 4283-4286 (2006)
368 Ceccarelli M, Ruggerone P, Anedda R, Fais A, Era B, Sollaino MC, Corda M, Casu M Structure-function relationship in a variant hemoglobin: A combined computational-experimental approach Biophys. J. 91, 3529-3541 (2006)
367 Lamanauskas N, Nistri A Persistent rhythmic oscillations induced by nicotine on neonatal rat hypoglossal motoneurons in vitro Eur. J. Neurosci. 24, 2543-2556 (2006)
366 Golden KI, Mahassen H, Senatore G, Rapisarda F Transverse dielectric matrix and shear mode dispersion in strongly coupled electronic bilayer liquids Phys. Rev. E 74, 056405 (2006)
365 Topic W, Jager W, Blinov N, Roy PN, Botti M, Moroni S Rotational spectrum of cyanoacetylene solvated with helium atoms J. Chem. Phys. 125 (2006)
364 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)
363 Khafizov K, Anselmi C, Menini A, Carloni P Ligand specificity of odorant receptors Chem. Senses 31, E45-E45 (2006)
362 Stroppa A, Peressi M Non-collinear magnetic states of Mn5Ge3 compound Mater. Sci. Semicond. Process 9, 841-847 (2006)
361 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)
360 Yang C, Tartaglino U, Persson BNJ Influence of surface roughness on superhydrophobicity Phys. Rev. Lett. 97, 116103 (2006)
359 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)
358 Ceresoli D, Zykova-Timan T, Tosatti E Electron-stimulated emission of Na atoms from NaCl nanocube corners Surf. Sci. 600, 4315-4318 (2006)
357 Tobik J, Tosatti E Raman tensor calculation for magnesium phthalocyanine Surf. Sci. 600, 3995-3998 (2006)
356 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)
355 Cavalli A, Carloni P, Recanatini M Target-related applications of first principles quantum chemical methods in drug design Chem. Rev. 106, 3497-3519 (2006)
354 Santoro GE, Tosatti E Optimization using quantum mechanics: quantum annealing through adiabatic evolution J. Phys. A-Math. Gen. 39, R393-R431 (2006)
353 Faccioli P, Sega M, Pederiva F, Orland H Dominant pathways in protein folding Phys. Rev. Lett. 97, 108101 (2006)
352 Coslovich D, Pastore G Are there localized saddles behind the heterogeneous dynamics of supercooled liquids? Europhys. Lett. 75, 784-790 (2006)
351 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)
350 Raugei S, Gervasio FL, Carloni P DFT modeling of biological systems Phys. Status Solidi B-Basic Solid State Phys. 243, 2500-2515 (2006)
349 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)
348 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)
347 Minozzi M, Gallo P, Rovere M Supercooled water: A molecular dynamics simulation study with a polarizable potential J. Mol. Liq. 127, 28-32 (2006)
346 Vanossi A, Manini N, Divitini G, Santoro GE, Tosatti E Exactly quantized dynamics of classical incommensurate sliders Phys. Rev. Lett. 97, 056101 (2006)
345 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)
344 Marcone B, Orlandini E, Toigo F, Ancilotto F Condensation of helium in interstitial sites of carbon nanotubes bundles Phys. Rev. B 74, 085415 (2006)
343 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)
342 Battaglia DA, Stella L Optimization through quantum annealing: theory and some applications Contemp. Phys. 47, 195-208 (2006)
341 Fratesi G, de Gironcoli S Analysis of methane-to-methanol conversion on clean and defective Rh surfaces J. Chem. Phys. 125 (2006)
340 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)
339 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)
338 Santoro GE, Vanossi A, Manini N, Divitini G, Tosatti E Asymmetric frictional sliding between incommensurate surfaces Surf. Sci. 600, 2726-2729 (2006)
337 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)
336 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, 373-3