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CIT.#
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AUTHORs
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TITLE
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REFERENCE
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| 180 |
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) |
| 160 |
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) |
| 121 |
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) |
| 97 |
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) |
| 89 |
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) |
| 70 |
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) |
| 62 |
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) |
| 61 |
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) |
| 58 |
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) |
| 57 |
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) |
| 57 |
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) |
| 57 |
Delin A, Tosatti E, Weht R |
Magnetism in atomic-size palladium contacts and nanowires |
Phys. Rev. Lett. 92, 057201 (2004) |
| 56 |
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) |
| 55 |
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) |
| 55 |
Piana S, Carloni P, Rothlisberger U |
Drug resistance in HIV-1 protease: Flexibility-assisted mechanism of compensatory mutations |
Protein Sci. 11, 2393-2402 (2002) |
| 53 |
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) |
| 50 |
Koval S, Kohanoff J, Migoni RL, Tosatti E |
Ferroelectricity and isotope effects in hydrogen-bonded KDP crystals |
Phys. Rev. Lett. 89, 187602 (2002) |
| 49 |
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) |
| 48 |
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) |
| 47 |
Delin A, Tosatti E |
Magnetic phenomena in 5d transition metal nanowires |
Phys. Rev. B 68, 144434 (2003) |
| 46 |
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) |
| 45 |
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) |
| 45 |
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) |
| 44 |
Burke K, Car R, Gebauer R |
Density functional theory of the electrical conductivity of molecular devices |
Phys. Rev. Lett. 94, 146803 (2005) |
| 42 |
Scandolo S |
Liquid-liquid phase transition in compressed hydrogen from first-principles simulations |
Proc. Natl. Acad. Sci. U. S. A. 100, 3051-3053 (2003) |
| 42 |
Tangney P, Scandolo S |
An ab initio parametrized interatomic force field for silica |
J. Chem. Phys. 117, 8898-8904 (2002) |
| 41 |
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) |
| 40 |
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) |
| 37 |
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) |
| 37 |
Wang XF, Scandolo S, Car R |
Carbon phase diagram from ab initio molecular dynamics |
Phys. Rev. Lett. 95, 185701 (2005) |
| 37 |
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) |
| 37 |
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) |
| 36 |
Smogunov A, Dal Corso A, Tosatti E |
Ballistic conductance of magnetic Co and Ni nanowires with ultrasoft pseudopotentials |
Phys. Rev. B 70, 045417 (2004) |
| 34 |
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) |
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