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CIT.#
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AUTHORs
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TITLE
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REFERENCE
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| 239 |
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) |
| 233 |
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) |
| 216 |
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) |
| 157 |
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) |
| 105 |
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) |
| 103 |
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) |
| 93 |
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) |
| 76 |
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) |
| 75 |
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) |
| 71 |
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) |
| 70 |
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) |
| 68 |
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) |
| 67 |
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) |
| 66 |
Delin A, Tosatti E, Weht R |
Magnetism in atomic-size palladium contacts and nanowires |
Phys. Rev. Lett. 92, 057201 (2004) |
| 64 |
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) |
| 62 |
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) |
| 61 |
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) |
| 59 |
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) |
| 58 |
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) |
| 56 |
Piana S, Carloni P, Rothlisberger U |
Drug resistance in HIV-1 protease: Flexibility-assisted mechanism of compensatory mutations |
Protein Sci. 11, 2393-2402 (2002) |
| 55 |
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) |
| 54 |
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) |
| 53 |
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) |
| 53 |
Delin A, Tosatti E |
Magnetic phenomena in 5d transition metal nanowires |
Phys. Rev. B 68, 144434 (2003) |
| 52 |
Tangney P, Scandolo S |
An ab initio parametrized interatomic force field for silica |
J. Chem. Phys. 117, 8898-8904 (2002) |
| 51 |
Koval S, Kohanoff J, Migoni RL, Tosatti E |
Ferroelectricity and isotope effects in hydrogen-bonded KDP crystals |
Phys. Rev. Lett. 89, 187602 (2002) |
| 50 |
Scandolo S |
Liquid-liquid phase transition in compressed hydrogen from first-principles simulations |
Proc. Natl. Acad. Sci. U. S. A. 100, 3051-3053 (2003) |
| 49 |
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) |
| 48 |
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) |
| 47 |
Burke K, Car R, Gebauer R |
Density functional theory of the electrical conductivity of molecular devices |
Phys. Rev. Lett. 94, 146803 (2005) |
| 44 |
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) |
| 43 |
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) |
| 41 |
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) |
| 41 |
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) |
| 40 |
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) |
| 39 |
Yang C, Tartaglino U, Persson BNJ |
Influence of surface roughness on superhydrophobicity |
Phys. Rev. Lett. 97, 116103 (2006) |
| 39 |
Santoro GE, Tosatti E |
Optimization using quantum mechanics: quantum annealing through adiabatic evolution |
J. Phys. A-Math. Gen. 39, R393-R431 (2006) |
| 39 |
Wang XF, Scandolo S, Car R |
Carbon phase diagram from ab initio molecular dynamics |
Phys. Rev. Lett. 95, 185701 (2005) |
| 39 |
Smogunov A, Dal Corso A, Tosatti E |
Ballistic conductance of magnetic Co and Ni nanowires with ultrasoft pseudopotentials |
Phys. Rev. B 70, 045417 (2004) |
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